CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6405 (2801)

Formula C₄₈H₇₈O₁₈

MW 943.13

InChIKey TYICKMXQSIBGGU-GGCBXABMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 144

Number_Heavy_Atoms 66

Number_Rings 8

Number_Bonds 151

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 23

ONatoms 18

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 2.3

logP 0.7062

PSA 294.98

MR 233.804

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -808.95899

PM7_Total_Energy_ev -12264.64936

PM7_Electronic_Energy_ev -170795.11975

PM7_Dipole_Debye 4.47462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev 0.823

PM7_COSMO_Area_square_ang 797.33

PM7_COSMO_Volue_cubic_ang 1132.08

PM7_Electron_Affinity_ev -0.823

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 9.87

PM7_Global_Hardness_ev 4.935

PM7_Global_Softness_ev 0.20263424518743667

PM7_Chemical_Potential_ev -4.112

PM7_Electronigativity_ev 4.112

PM7_Back_Donation_Energy_ev -1.23375

PM7_Electrophilicity_ev 1.7131250253292807

OPENEYE_Name (4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)C(=O)O)(C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/f/h59H

InChI_3D 1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1

AuxInfo 1/1/N:42,43,44,45,40,39,41,1,4,5,6,11,10,12,7,9,8,13,47,46,48,2,14,28,27,29,16,15,17,22,21,19,18,25,24,26,23,20,31,30,32,3,37,38,35,33,36,34,62,61,63,57,56,55,54,59,58,60,49,53,51,50,52,64,66,65/E:(1,2)(3,4)(59,60)/F:42,43,44,45,40,39,41,1,4,5,6,11,10,12,7,9,8,13,47,46,48,2,14,28,27,29,16,15,17,22,21,19,18,25,24,26,23,20,31,30,32,3,37,38,35,33,36,34,62,61,63,57,56,55,54,59,58,60,53,49,51,50,52,64,66,65/E:(1,2)(3,4)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;s2s13;s4;s5;s6;;;;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2s7;s3s8s9s14;s11s15s16;s10s15s33;s12s13;s16s17;s33;s35;s36;s37;s37;s38;s38;s27;s28;s29;d3;s27s30;s28s31;s29s32;s3;s18;s19;s21;s22;s24;s25;s26;s46;s47;s48;s17s32;s20s30;s23s31;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:8.9858,1.3454,0;9.8652,1.8422,0;13.1642,2.6691,0;8.1134,1.8575,0;8.1499,4.9014,0;5.5196,3.4027,0;10.7743,3.3648,0;11.6524,2.8385,0;12.5159,1.2926,0;9.0208,4.3826,0;6.3842,2.8975,0;12.4969,.2702,0;10.7253,.2997,0;10.74,1.3203,0;8.1214,2.877,0;7.2644,4.3965,0;5.5253,4.4118,0;;-2.6256,4.6033,0;1.8182,4.0831,0;-.8675,.4975,0;-2.6314,5.6033,0;1.8183,5.0832,0;.8675,.4975,0;-1.7595,4.1033,0;2.6813,3.578,0;-.8675,1.5027,0;-1.7623,6.1085,0;2.6903,5.5832,0;.8675,1.5027,0;-.8904,4.6084,0;3.5533,4.0781,0;9.878,2.8576,0;11.6358,1.8168,0;7.2539,3.3912,0;9.007,3.3708,0;11.5995,-.2244,0;6.4004,4.906,0;9.0067,2.367,0;6.3923,3.8989,0;8.1482,3.8831,0;12.699,-1.5859,0;10.4511,-1.5449,0;5.2882,6.2571,0;7.5377,6.2361,0;-2.5903,1.1954,0;-.6466,7.4567,0;3.3323,6.3498,0;14.0227,2.1562,0;0,2.0104,0;-.8874,5.6136,0;3.5622,5.0832,0;13.1792,3.6689,0;1.1236,-1.3417,0;-3.2209,2.9577,0;-1.4629,-1.1481,0;-4.3533,5.2911,0;2.5912,.7997,0;-1.1152,3.3385,0;3.8009,2.2331,0;-3.5748,1.0198,0;-.0091,8.2271,0;3.9744,7.1165,0;4.5393,4.2449,0;1.2132,2.441,0;.0946,4.7811,0;8.9817,.8454,0;7.9389,1.389,0;7.6217,1.9481,0;7.8316,5.287,0;8.4754,5.2809,0;5.3461,2.9338,0;5.0277,3.4922,0;10.4572,3.7515,0;11.1009,3.7434,0;11.8311,3.3055,0;12.1433,2.7436,0;12.6941,1.7598,0;13.0068,1.1974,0;9.1982,4.8501,0;9.512,4.2891,0;6.7031,2.5124,0;6.0606,2.5164,0;12.9909,.3476,0;12.6588,-.2029,0;10.5469,-.1674,0;10.2343,.3939,0;10.7479,1.8202,0;7.686,2.6312,0;6.829,4.1508,0;5.3581,4.883,0;-.321,-.3833,0;-3.1183,4.6882,0;1.326,4.1709,0;-1.36,.5838,0;-2.8042,6.0725,0;1.6482,5.5534,0;1.0376,.0273,0;-2.0805,3.72,0;2.3581,3.1966,0;-1.0404,1.9719,0;-2.0855,6.4899,0;2.3693,5.9665,0;1.3597,1.4149,0;-.719,4.1387,0;3.722,3.6074,0;9.252,1.9313,0;8.7613,2.8026,0;8.571,2.1216,0;6.1385,3.4681,0;6.6461,4.3297,0;5.9615,4.1527,0;7.8921,3.4537,0;8.4044,4.3125,0;7.7188,4.1393,0;13.088,-1.2717,0;12.31,-1.9,0;13.0131,-1.9749,0;10.0738,-1.2168,0;10.8284,-1.873,0;10.123,-1.9222,0;4.9022,5.9393,0;4.9704,6.6431,0;5.6742,6.5749,0;7.1577,6.561,0;7.9177,5.9111,0;7.8627,6.6161,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.0318,7.7755,0;-.2614,7.1379,0;2.949,6.6709,0;3.7157,6.0288,0;13.6159,3.9124,0;.9521,-1.8113,0;-3.7131,2.8699,0;-1.9551,-1.2359,0;-4.6765,5.6726,0;2.9122,.4164,0;-.623,3.4263,0;3.6281,1.7639,0;-3.7449,.5497,0;-.1833,8.6958,0;3.8029,7.5862,0;

Duplicates ChEBI6405

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6405.sdf

Formula	C₄₈H₇₈O₁₈
MW	943.13
InChIKey	TYICKMXQSIBGGU-GGCBXABMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	144
Number_Heavy_Atoms	66
Number_Rings	8
Number_Bonds	151
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	23
ONatoms	18
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	2.3
logP	0.7062
PSA	294.98
MR	233.804
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-808.95899
PM7_Total_Energy_ev	-12264.64936
PM7_Electronic_Energy_ev	-170795.11975
PM7_Dipole_Debye	4.47462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	0.823
PM7_COSMO_Area_square_ang	797.33
PM7_COSMO_Volue_cubic_ang	1132.08
PM7_Electron_Affinity_ev	-0.823
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	9.87
PM7_Global_Hardness_ev	4.935
PM7_Global_Softness_ev	0.20263424518743667
PM7_Chemical_Potential_ev	-4.112
PM7_Electronigativity_ev	4.112
PM7_Back_Donation_Energy_ev	-1.23375
PM7_Electrophilicity_ev	1.7131250253292807
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/f/h59H
InChI_3D	1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1
AuxInfo	1/1/N:42,43,44,45,40,39,41,1,4,5,6,11,10,12,7,9,8,13,47,46,48,2,14,28,27,29,16,15,17,22,21,19,18,25,24,26,23,20,31,30,32,3,37,38,35,33,36,34,62,61,63,57,56,55,54,59,58,60,49,53,51,50,52,64,66,65/E:(1,2)(3,4)(59,60)/F:42,43,44,45,40,39,41,1,4,5,6,11,10,12,7,9,8,13,47,46,48,2,14,28,27,29,16,15,17,22,21,19,18,25,24,26,23,20,31,30,32,3,37,38,35,33,36,34,62,61,63,57,56,55,54,59,58,60,53,49,51,50,52,64,66,65/E:(1,2)(3,4)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;s2s13;s4;s5;s6;;;;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2s7;s3s8s9s14;s11s15s16;s10s15s33;s12s13;s16s17;s33;s35;s36;s37;s37;s38;s38;s27;s28;s29;d3;s27s30;s28s31;s29s32;s3;s18;s19;s21;s22;s24;s25;s26;s46;s47;s48;s17s32;s20s30;s23s31;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:8.9858,1.3454,0;9.8652,1.8422,0;13.1642,2.6691,0;8.1134,1.8575,0;8.1499,4.9014,0;5.5196,3.4027,0;10.7743,3.3648,0;11.6524,2.8385,0;12.5159,1.2926,0;9.0208,4.3826,0;6.3842,2.8975,0;12.4969,.2702,0;10.7253,.2997,0;10.74,1.3203,0;8.1214,2.877,0;7.2644,4.3965,0;5.5253,4.4118,0;;-2.6256,4.6033,0;1.8182,4.0831,0;-.8675,.4975,0;-2.6314,5.6033,0;1.8183,5.0832,0;.8675,.4975,0;-1.7595,4.1033,0;2.6813,3.578,0;-.8675,1.5027,0;-1.7623,6.1085,0;2.6903,5.5832,0;.8675,1.5027,0;-.8904,4.6084,0;3.5533,4.0781,0;9.878,2.8576,0;11.6358,1.8168,0;7.2539,3.3912,0;9.007,3.3708,0;11.5995,-.2244,0;6.4004,4.906,0;9.0067,2.367,0;6.3923,3.8989,0;8.1482,3.8831,0;12.699,-1.5859,0;10.4511,-1.5449,0;5.2882,6.2571,0;7.5377,6.2361,0;-2.5903,1.1954,0;-.6466,7.4567,0;3.3323,6.3498,0;14.0227,2.1562,0;0,2.0104,0;-.8874,5.6136,0;3.5622,5.0832,0;13.1792,3.6689,0;1.1236,-1.3417,0;-3.2209,2.9577,0;-1.4629,-1.1481,0;-4.3533,5.2911,0;2.5912,.7997,0;-1.1152,3.3385,0;3.8009,2.2331,0;-3.5748,1.0198,0;-.0091,8.2271,0;3.9744,7.1165,0;4.5393,4.2449,0;1.2132,2.441,0;.0946,4.7811,0;8.9817,.8454,0;7.9389,1.389,0;7.6217,1.9481,0;7.8316,5.287,0;8.4754,5.2809,0;5.3461,2.9338,0;5.0277,3.4922,0;10.4572,3.7515,0;11.1009,3.7434,0;11.8311,3.3055,0;12.1433,2.7436,0;12.6941,1.7598,0;13.0068,1.1974,0;9.1982,4.8501,0;9.512,4.2891,0;6.7031,2.5124,0;6.0606,2.5164,0;12.9909,.3476,0;12.6588,-.2029,0;10.5469,-.1674,0;10.2343,.3939,0;10.7479,1.8202,0;7.686,2.6312,0;6.829,4.1508,0;5.3581,4.883,0;-.321,-.3833,0;-3.1183,4.6882,0;1.326,4.1709,0;-1.36,.5838,0;-2.8042,6.0725,0;1.6482,5.5534,0;1.0376,.0273,0;-2.0805,3.72,0;2.3581,3.1966,0;-1.0404,1.9719,0;-2.0855,6.4899,0;2.3693,5.9665,0;1.3597,1.4149,0;-.719,4.1387,0;3.722,3.6074,0;9.252,1.9313,0;8.7613,2.8026,0;8.571,2.1216,0;6.1385,3.4681,0;6.6461,4.3297,0;5.9615,4.1527,0;7.8921,3.4537,0;8.4044,4.3125,0;7.7188,4.1393,0;13.088,-1.2717,0;12.31,-1.9,0;13.0131,-1.9749,0;10.0738,-1.2168,0;10.8284,-1.873,0;10.123,-1.9222,0;4.9022,5.9393,0;4.9704,6.6431,0;5.6742,6.5749,0;7.1577,6.561,0;7.9177,5.9111,0;7.8627,6.6161,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.0318,7.7755,0;-.2614,7.1379,0;2.949,6.6709,0;3.7157,6.0288,0;13.6159,3.9124,0;.9521,-1.8113,0;-3.7131,2.8699,0;-1.9551,-1.2359,0;-4.6765,5.6726,0;2.9122,.4164,0;-.623,3.4263,0;3.6281,1.7639,0;-3.7449,.5497,0;-.1833,8.6958,0;3.8029,7.5862,0;
Duplicates	ChEBI6405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6405.sdf