CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192216 (105867)

Formula C₄₂H₆₀O₁₆

MW 820.93

InChIKey ACCYCJOHUMRMMV-RGVJGEEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 58

Number_Rings 8

Number_Bonds 125

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 20

ONatoms 16

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 3.44

logP 1.6963

PSA 256.04

MR 200.24

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -688.9298

PM7_Total_Energy_ev -10694.0701

PM7_Electronic_Energy_ev -141828.293

PM7_Dipole_Debye 12.21177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 650.53

PM7_COSMO_Volue_cubic_ang 949.69

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 9.56

PM7_Global_Hardness_ev 4.78

PM7_Global_Softness_ev 0.20920502092050208

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -1.195

PM7_Electrophilicity_ev 2.6255334728033475

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-2-[[(1~{R},2~{R},5~{S},6~{R},9~{R},11~{S},14~{S},15~{R},19~{S},21~{R})-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl]oxy]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CC4(C(=O)OC(C4)C3(CCC2(C5(CCC6C(C5C1=O)(CCC(C6(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)C)C)C)C

Canonical_SMILES O=C1C=C2[C@@H]3C[C@]4(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C)OC4=O

InChI 1/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)/f/h49,51H

InChI_3D 1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1

AuxInfo 1/1/N:41,42,37,38,39,36,40,7,8,11,10,12,9,1,13,14,2,15,3,19,21,20,24,22,23,25,26,17,18,27,16,5,6,28,29,4,35,31,32,33,30,34,43,54,52,53,55,56,45,50,46,51,44,57,47,48,49,58/E:(1,2)(49,50)(51,52)/F:41,42,37,38,39,36,40,7,8,11,10,12,9,1,13,14,2,15,3,19,21,20,24,22,23,25,26,17,18,27,16,5,6,28,29,4,35,31,32,33,30,34,43,54,52,53,55,56,50,45,51,46,44,57,47,48,49,58/E:(1,2)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s7;s8;s9;;;s2s13;s3;s5;s6;s7;s14;s8;s17;s18;s22;s23;s24;s25;s26;s27;s2s9;s4s13s14;s12s15s20;s11s16s19;s10s16s30;s19s21;s30;s31;s32;s33;s34;s35;s35;d3;d4;d5;d6;s4s20;s17s28;s18s29;s5;s6;s22;s23;s24;s25;s26;s21s29;s27s28;s1;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;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s50;s51;s52;s53;s54;s55;s56;/rC:8.5346,2.5754,0;8.8831,3.5127,0;7.5486,2.4086,0;12.021,2.8187,0;-1.2132,2.441,0;4.1594,6.7218,0;16.483,9.3788,0;4.7327,2.6745,0;13.6846,6.5206,0;15.7834,8.6642,0;5.5031,3.312,0;12.985,5.8061,0;10.0359,2.6936,0;10.7529,3.8236,0;9.869,3.6796,0;6.9111,3.179,0;-.8675,1.5027,0;3.5592,5.0779,0;17.1826,10.0933,0;11.5858,4.377,0;3.9622,2.037,0;-.8675,.4975,0;2.6902,5.5831,0;;1.8241,5.0831,0;.8675,.4975,0;1.8182,4.0831,0;.8675,1.5027,0;2.6872,3.578,0;14.3842,7.2352,0;11.0219,2.8604,0;12.2854,5.0916,0;6.2736,3.9495,0;15.0838,7.9497,0;17.8822,10.8078,0;15.6346,6.0109,0;11.1319,1.1139,0;11.0349,6.3159,0;7.6219,5.0651,0;13.8333,9.174,0;19.1326,9.5835,0;18.5818,11.5223,0;7.2001,1.4713,0;12.5745,1.9858,0;-.5734,3.2096,0;5.1444,6.8945,0;12.3695,3.756,0;0,2.0104,0;3.5622,4.0728,0;-2.1987,2.6108,0;3.5174,7.4885,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.1236,-1.3417,0;.8386,4.9134,0;1.8525,.6702,0;3.3247,2.8075,0;1.2132,2.441,0;8.8533,2.1902,0;16.8403,9.029,0;16.1257,9.7286,0;5.0514,2.2893,0;4.4139,3.0597,0;13.3273,6.8704,0;14.0418,6.1708,0;15.4261,9.014,0;16.1406,8.3144,0;5.8219,2.9268,0;5.1844,3.6972,0;12.6277,6.1559,0;13.3422,5.4563,0;10.1193,2.2006,0;9.5429,2.6102,0;10.5212,4.2667,0;10.288,3.6395,0;9.7856,4.1726,0;7.2963,3.4978,0;-1.3597,1.4149,0;4.0517,4.9916,0;16.8253,10.4431,0;11.267,4.7623,0;3.577,1.7183,0;-1.36,.5838,0;3.0123,5.9655,0;-.321,-.3833,0;1.654,5.5533,0;1.0376,.0273,0;1.3262,4.1724,0;1.3597,1.4149,0;2.364,3.1965,0;15.2848,5.6536,0;15.9844,6.3681,0;15.9919,5.6611,0;10.6329,1.0825,0;11.6309,1.1453,0;11.1633,.6149,0;11.3847,6.6731,0;10.6851,5.9586,0;10.6777,6.6657,0;7.9407,4.6799,0;8.0071,5.3838,0;7.3032,5.4503,0;14.1832,9.5313,0;13.4835,8.8167,0;13.4761,9.5238,0;18.7828,9.2262,0;19.4824,9.9408,0;19.4899,9.2337,0;18.9391,11.1725,0;18.2245,11.8721,0;18.9316,11.8796,0;-2.3716,3.08,0;3.6888,7.9582,0;-1.9551,-1.2359,0;1.7382,7.3945,0;.9521,-1.8113,0;.5187,5.2977,0;2.1735,.2869,0;

Duplicates ChEBI192216

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192216.sdf

Formula	C₄₂H₆₀O₁₆
MW	820.93
InChIKey	ACCYCJOHUMRMMV-RGVJGEEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	58
Number_Rings	8
Number_Bonds	125
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	20
ONatoms	16
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	3.44
logP	1.6963
PSA	256.04
MR	200.24
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-688.9298
PM7_Total_Energy_ev	-10694.0701
PM7_Electronic_Energy_ev	-141828.293
PM7_Dipole_Debye	12.21177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	650.53
PM7_COSMO_Volue_cubic_ang	949.69
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	9.56
PM7_Global_Hardness_ev	4.78
PM7_Global_Softness_ev	0.20920502092050208
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-1.195
PM7_Electrophilicity_ev	2.6255334728033475
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-2-[[(1~{R},2~{R},5~{S},6~{R},9~{R},11~{S},14~{S},15~{R},19~{S},21~{R})-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl]oxy]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC4(C(=O)OC(C4)C3(CCC2(C5(CCC6C(C5C1=O)(CCC(C6(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)C)C)C)C
Canonical_SMILES	O=C1C=C2[C@@H]3C[C@]4(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C)OC4=O
InChI	1/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D	1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1
AuxInfo	1/1/N:41,42,37,38,39,36,40,7,8,11,10,12,9,1,13,14,2,15,3,19,21,20,24,22,23,25,26,17,18,27,16,5,6,28,29,4,35,31,32,33,30,34,43,54,52,53,55,56,45,50,46,51,44,57,47,48,49,58/E:(1,2)(49,50)(51,52)/F:41,42,37,38,39,36,40,7,8,11,10,12,9,1,13,14,2,15,3,19,21,20,24,22,23,25,26,17,18,27,16,5,6,28,29,4,35,31,32,33,30,34,43,54,52,53,55,56,50,45,51,46,44,57,47,48,49,58/E:(1,2)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s7;s8;s9;;;s2s13;s3;s5;s6;s7;s14;s8;s17;s18;s22;s23;s24;s25;s26;s27;s2s9;s4s13s14;s12s15s20;s11s16s19;s10s16s30;s19s21;s30;s31;s32;s33;s34;s35;s35;d3;d4;d5;d6;s4s20;s17s28;s18s29;s5;s6;s22;s23;s24;s25;s26;s21s29;s27s28;s1;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;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s50;s51;s52;s53;s54;s55;s56;/rC:8.5346,2.5754,0;8.8831,3.5127,0;7.5486,2.4086,0;12.021,2.8187,0;-1.2132,2.441,0;4.1594,6.7218,0;16.483,9.3788,0;4.7327,2.6745,0;13.6846,6.5206,0;15.7834,8.6642,0;5.5031,3.312,0;12.985,5.8061,0;10.0359,2.6936,0;10.7529,3.8236,0;9.869,3.6796,0;6.9111,3.179,0;-.8675,1.5027,0;3.5592,5.0779,0;17.1826,10.0933,0;11.5858,4.377,0;3.9622,2.037,0;-.8675,.4975,0;2.6902,5.5831,0;;1.8241,5.0831,0;.8675,.4975,0;1.8182,4.0831,0;.8675,1.5027,0;2.6872,3.578,0;14.3842,7.2352,0;11.0219,2.8604,0;12.2854,5.0916,0;6.2736,3.9495,0;15.0838,7.9497,0;17.8822,10.8078,0;15.6346,6.0109,0;11.1319,1.1139,0;11.0349,6.3159,0;7.6219,5.0651,0;13.8333,9.174,0;19.1326,9.5835,0;18.5818,11.5223,0;7.2001,1.4713,0;12.5745,1.9858,0;-.5734,3.2096,0;5.1444,6.8945,0;12.3695,3.756,0;0,2.0104,0;3.5622,4.0728,0;-2.1987,2.6108,0;3.5174,7.4885,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.1236,-1.3417,0;.8386,4.9134,0;1.8525,.6702,0;3.3247,2.8075,0;1.2132,2.441,0;8.8533,2.1902,0;16.8403,9.029,0;16.1257,9.7286,0;5.0514,2.2893,0;4.4139,3.0597,0;13.3273,6.8704,0;14.0418,6.1708,0;15.4261,9.014,0;16.1406,8.3144,0;5.8219,2.9268,0;5.1844,3.6972,0;12.6277,6.1559,0;13.3422,5.4563,0;10.1193,2.2006,0;9.5429,2.6102,0;10.5212,4.2667,0;10.288,3.6395,0;9.7856,4.1726,0;7.2963,3.4978,0;-1.3597,1.4149,0;4.0517,4.9916,0;16.8253,10.4431,0;11.267,4.7623,0;3.577,1.7183,0;-1.36,.5838,0;3.0123,5.9655,0;-.321,-.3833,0;1.654,5.5533,0;1.0376,.0273,0;1.3262,4.1724,0;1.3597,1.4149,0;2.364,3.1965,0;15.2848,5.6536,0;15.9844,6.3681,0;15.9919,5.6611,0;10.6329,1.0825,0;11.6309,1.1453,0;11.1633,.6149,0;11.3847,6.6731,0;10.6851,5.9586,0;10.6777,6.6657,0;7.9407,4.6799,0;8.0071,5.3838,0;7.3032,5.4503,0;14.1832,9.5313,0;13.4835,8.8167,0;13.4761,9.5238,0;18.7828,9.2262,0;19.4824,9.9408,0;19.4899,9.2337,0;18.9391,11.1725,0;18.2245,11.8721,0;18.9316,11.8796,0;-2.3716,3.08,0;3.6888,7.9582,0;-1.9551,-1.2359,0;1.7382,7.3945,0;.9521,-1.8113,0;.5187,5.2977,0;2.1735,.2869,0;
Duplicates	ChEBI192216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192216.sdf