CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194336 (107591)

Formula C₂₇H₄₃O₅S

MW 479.69

InChIKey ABCWYYHMKLOVPI-DHHJCUNDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 77

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 7.6418

PSA 92.21

MR 136.7

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.70518

PM7_Total_Energy_ev -5553.37976

PM7_Electronic_Energy_ev -52270.03368

PM7_Dipole_Debye 35.38585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.939

PM7_LUMO_Energy_ev 2.55

PM7_COSMO_Area_square_ang 505.03

PM7_COSMO_Volue_cubic_ang 621.78

PM7_Electron_Affinity_ev -2.55

PM7_Ionization_Energy_ev 5.939

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -1.6945

PM7_Electronigativity_ev 1.6945

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 0.3382412828366121

OPENEYE_Name [(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl] sulfate

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(CC1)OS(=O)(=O)[O-]

Canonical_SMILES C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@H](CCC1=C)OS(=O)(=O)O)CCCC(O)(C)C

InChI 1/C27H44O5S/c1-19-10-13-23(32-33(29,30)31)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)28/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3,(H,29,30,31)/p-1/fC27H43O5S/q-1

InChI_3D 1S/C27H44O5S/c1-19-10-13-23(32-33(29,30)31)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)28/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3,(H,29,30,31)/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

AuxInfo 1/1/N:4,20,21,22,19,23,11,24,9,7,6,5,10,13,12,25,14,8,1,26,3,2,17,16,15,27,18,31,28,29,30,32,33/E:(3,4)(29,30,31)/F:m/E:m/CRV:33.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s23;s23;s16s20s24;s21s22s25;;;;s27;s17;s28d29d30s32;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;-2.8348,-3.8517,0;-2.0249,-5.0111,0;-1.6755,-3.0418,0;-.558,6.1632,0;-.8656,-4.2011,0;-1.8502,-4.0264,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-.9625,6.4572,0;

Duplicates ChEBI194336

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194336.sdf

Formula	C₂₇H₄₃O₅S
MW	479.69
InChIKey	ABCWYYHMKLOVPI-DHHJCUNDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	77
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	7.6418
PSA	92.21
MR	136.7
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.70518
PM7_Total_Energy_ev	-5553.37976
PM7_Electronic_Energy_ev	-52270.03368
PM7_Dipole_Debye	35.38585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.939
PM7_LUMO_Energy_ev	2.55
PM7_COSMO_Area_square_ang	505.03
PM7_COSMO_Volue_cubic_ang	621.78
PM7_Electron_Affinity_ev	-2.55
PM7_Ionization_Energy_ev	5.939
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-1.6945
PM7_Electronigativity_ev	1.6945
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	0.3382412828366121
OPENEYE_Name	[(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl] sulfate
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(CC1)OS(=O)(=O)[O-]
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@H](CCC1=C)OS(=O)(=O)O)CCCC(O)(C)C
InChI	1/C27H44O5S/c1-19-10-13-23(32-33(29,30)31)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)28/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3,(H,29,30,31)/p-1/fC27H43O5S/q-1
InChI_3D	1S/C27H44O5S/c1-19-10-13-23(32-33(29,30)31)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)28/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3,(H,29,30,31)/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
AuxInfo	1/1/N:4,20,21,22,19,23,11,24,9,7,6,5,10,13,12,25,14,8,1,26,3,2,17,16,15,27,18,31,28,29,30,32,33/E:(3,4)(29,30,31)/F:m/E:m/CRV:33.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s23;s23;s16s20s24;s21s22s25;;;;s27;s17;s28d29d30s32;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;-2.8348,-3.8517,0;-2.0249,-5.0111,0;-1.6755,-3.0418,0;-.558,6.1632,0;-.8656,-4.2011,0;-1.8502,-4.0264,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-.9625,6.4572,0;
Duplicates	ChEBI194336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194336.sdf