CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192894_s0 (106394)

Formula C₄₁H₆₆O₁₂

MW 750.97

InChIKey LYHMQMDZVIXWAJ-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 125

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.34

logP 3.5211

PSA 195.6

MR 195.452

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.16915

PM7_Total_Energy_ev -9471.91321

PM7_Electronic_Energy_ev -124426.1005

PM7_Dipole_Debye 6.66305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev 0.789

PM7_COSMO_Area_square_ang 647.88

PM7_COSMO_Volue_cubic_ang 923.1

PM7_Electron_Affinity_ev -0.789

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 9.971

PM7_Global_Hardness_ev 4.9855

PM7_Global_Softness_ev 0.20058168689198677

PM7_Chemical_Potential_ev -4.1965

PM7_Electronigativity_ev 4.1965

PM7_Back_Donation_Energy_ev -1.246375

PM7_Electrophilicity_ev 1.7661831561528432

OPENEYE_Name (4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{R})-10-[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-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(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C)C(=O)O)(C)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2CO[C@@H]([C@H]([C@H]2O)O)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)O)O

InChI 1/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/f/h48H

InChI_3D 1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33-,34-,38+,39-,40-,41-/m1/s1

AuxInfo 1/1/N:37,38,39,40,35,34,36,1,4,5,6,11,10,12,7,9,8,13,41,14,2,15,25,19,17,16,18,22,20,21,23,24,26,27,3,32,33,30,28,31,29,51,48,46,47,49,50,42,45,43,44,53,52/E:(1,2)(3,4)(48,49)/F:37,38,39,40,35,34,36,1,4,5,6,11,10,12,7,9,8,13,41,14,2,15,25,19,17,16,18,22,20,21,23,24,26,27,3,32,33,30,28,31,29,51,48,46,47,49,50,45,42,43,44,53,52/E:(1,2)(3,4)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;;s2s13;s4;s5;s6;s14;s19;;s21;s20;s21;s22;s23;s24;s2s7;s3s8s9s15;s11s16s17;s10s16s28;s12s13;s17s18;s28;s30;s31;s32;s32;s33;s33;s25;d3;s14s26;s25s27;s3;s20;s21;s22;s23;s24;s41;s18s26;s19s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s45;s46;s47;s48;s49;s50;s51;/rC:-.5578,8.0495,0;.0926,8.8223,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;-2.6617,-3.5962,0;-3.5321,-3.1038,0;.8675,.4975,0;-1.7972,-3.0937,0;-3.538,-2.0987,0;.8675,1.5027,0;-1.8031,-2.0885,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.9822,5.7249,0;-4.1527,-.4601,0;1.1674,12.8507,0;0,2.0104,0;-2.6735,-1.5859,0;2.4988,11.7428,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;-4.1178,-4.7529,0;2.5912,.7997,0;-.0753,-2.7813,0;-4.5039,.4762,0;1.2132,2.441,0;-1.4629,-1.1481,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;-2.9805,-3.9814,0;-4.0251,-3.0204,0;1.0376,.0273,0;-1.6243,-3.5628,0;-4.0297,-2.1893,0;1.3597,1.4149,0;-1.3103,-2.1734,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;4.4156,5.9742,0;3.7328,6.1582,0;-4.6208,-.6357,0;-3.6845,-.2845,0;2.8186,12.1271,0;.9521,-1.8113,0;-1.699,-5.402,0;-4.6095,-4.8436,0;2.9122,.4164,0;.248,-3.1628,0;-4.9971,.5582,0;

Duplicates ChEBI192894_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192894_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192894_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192894_s0.sdf

Formula	C₄₁H₆₆O₁₂
MW	750.97
InChIKey	LYHMQMDZVIXWAJ-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	125
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.34
logP	3.5211
PSA	195.6
MR	195.452
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.16915
PM7_Total_Energy_ev	-9471.91321
PM7_Electronic_Energy_ev	-124426.1005
PM7_Dipole_Debye	6.66305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	0.789
PM7_COSMO_Area_square_ang	647.88
PM7_COSMO_Volue_cubic_ang	923.1
PM7_Electron_Affinity_ev	-0.789
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	9.971
PM7_Global_Hardness_ev	4.9855
PM7_Global_Softness_ev	0.20058168689198677
PM7_Chemical_Potential_ev	-4.1965
PM7_Electronigativity_ev	4.1965
PM7_Back_Donation_Energy_ev	-1.246375
PM7_Electrophilicity_ev	1.7661831561528432
OPENEYE_Name	(4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{R})-10-[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-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(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2CO[C@@H]([C@H]([C@H]2O)O)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)O)O
InChI	1/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/f/h48H
InChI_3D	1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33-,34-,38+,39-,40-,41-/m1/s1
AuxInfo	1/1/N:37,38,39,40,35,34,36,1,4,5,6,11,10,12,7,9,8,13,41,14,2,15,25,19,17,16,18,22,20,21,23,24,26,27,3,32,33,30,28,31,29,51,48,46,47,49,50,42,45,43,44,53,52/E:(1,2)(3,4)(48,49)/F:37,38,39,40,35,34,36,1,4,5,6,11,10,12,7,9,8,13,41,14,2,15,25,19,17,16,18,22,20,21,23,24,26,27,3,32,33,30,28,31,29,51,48,46,47,49,50,45,42,43,44,53,52/E:(1,2)(3,4)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;;s2s13;s4;s5;s6;s14;s19;;s21;s20;s21;s22;s23;s24;s2s7;s3s8s9s15;s11s16s17;s10s16s28;s12s13;s17s18;s28;s30;s31;s32;s32;s33;s33;s25;d3;s14s26;s25s27;s3;s20;s21;s22;s23;s24;s41;s18s26;s19s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s45;s46;s47;s48;s49;s50;s51;/rC:-.5578,8.0495,0;.0926,8.8223,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;-2.6617,-3.5962,0;-3.5321,-3.1038,0;.8675,.4975,0;-1.7972,-3.0937,0;-3.538,-2.0987,0;.8675,1.5027,0;-1.8031,-2.0885,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.9822,5.7249,0;-4.1527,-.4601,0;1.1674,12.8507,0;0,2.0104,0;-2.6735,-1.5859,0;2.4988,11.7428,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;-4.1178,-4.7529,0;2.5912,.7997,0;-.0753,-2.7813,0;-4.5039,.4762,0;1.2132,2.441,0;-1.4629,-1.1481,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;-2.9805,-3.9814,0;-4.0251,-3.0204,0;1.0376,.0273,0;-1.6243,-3.5628,0;-4.0297,-2.1893,0;1.3597,1.4149,0;-1.3103,-2.1734,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;4.4156,5.9742,0;3.7328,6.1582,0;-4.6208,-.6357,0;-3.6845,-.2845,0;2.8186,12.1271,0;.9521,-1.8113,0;-1.699,-5.402,0;-4.6095,-4.8436,0;2.9122,.4164,0;.248,-3.1628,0;-4.9971,.5582,0;
Duplicates	ChEBI192894_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192894_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192894_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192894_s0.sdf