CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186217 (100766)

Formula C₂₈H₄₆O₄S

MW 478.73

InChIKey AMOPPXJCFANYMU-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 8.4627

PSA 71.98

MR 138.407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.63536

PM7_Total_Energy_ev -5419.70584

PM7_Electronic_Energy_ev -54122.1307

PM7_Dipole_Debye 3.98725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 495.92

PM7_COSMO_Volue_cubic_ang 623.37

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 9.353

PM7_Global_Hardness_ev 4.6765

PM7_Global_Softness_ev 0.21383513311237037

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.169125

PM7_Electrophilicity_ev 2.407759034534374

OPENEYE_Name [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(=C)C(C)C)C)C)OS(=O)(=O)O

Canonical_SMILES C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O)C

InChI 1/C28H46O4S/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(32-33(29,30)31)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26H,3,7-8,10-17H2,1-2,4-6H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C28H46O4S/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(32-33(29,30)31)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26H,3,7-8,10-17H2,1-2,4-6H3,(H,29,30,31)/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

AuxInfo 1/1/N:22,23,3,24,20,21,25,26,1,5,9,7,10,8,11,12,6,27,4,28,2,17,13,16,15,14,18,19,29,30,31,32,33/E:(1,2)(29,30,31)/F:22,23,3,24,20,21,25,26,1,5,9,7,10,8,11,12,6,27,4,28,2,17,13,16,15,14,18,19,31,29,30,32,33/E:(1,2)(30,31)/CRV:33.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;s4;s25;s4s22s23;s16s24s26;;;;s17;d29d30s31s32;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:2.6037,-.4989,0;1.7371,0,0;4.9903,5.6263,0;4.0499,5.9662,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;2.8896,6.7748,0;4.8584,7.1265,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;3.874,6.9507,0;4.5742,3.7925,0;.0048,-2.9262,0;-1.8759,-2.2458,0;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.6036,-.9989,0;5.3726,5.9485,0;5.0782,5.1341,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9775,6.2826,0;2.8017,7.267,0;2.3974,6.6869,0;4.7705,7.6187,0;4.9464,6.6343,0;5.3506,7.2144,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;2.9029,4.9995,0;2.963,5.7041,0;4.312,4.8794,0;3.5474,4.2349,0;3.7861,7.4429,0;4.1919,3.4703,0;-.9536,-3.9087,0;

Duplicates ChEBI186217

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186217.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186217.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186217.sdf

Formula	C₂₈H₄₆O₄S
MW	478.73
InChIKey	AMOPPXJCFANYMU-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	8.4627
PSA	71.98
MR	138.407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.63536
PM7_Total_Energy_ev	-5419.70584
PM7_Electronic_Energy_ev	-54122.1307
PM7_Dipole_Debye	3.98725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	495.92
PM7_COSMO_Volue_cubic_ang	623.37
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	9.353
PM7_Global_Hardness_ev	4.6765
PM7_Global_Softness_ev	0.21383513311237037
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.169125
PM7_Electrophilicity_ev	2.407759034534374
OPENEYE_Name	[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(=C)C(C)C)C)C)OS(=O)(=O)O
Canonical_SMILES	C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O)C
InChI	1/C28H46O4S/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(32-33(29,30)31)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26H,3,7-8,10-17H2,1-2,4-6H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C28H46O4S/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(32-33(29,30)31)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26H,3,7-8,10-17H2,1-2,4-6H3,(H,29,30,31)/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
AuxInfo	1/1/N:22,23,3,24,20,21,25,26,1,5,9,7,10,8,11,12,6,27,4,28,2,17,13,16,15,14,18,19,29,30,31,32,33/E:(1,2)(29,30,31)/F:22,23,3,24,20,21,25,26,1,5,9,7,10,8,11,12,6,27,4,28,2,17,13,16,15,14,18,19,31,29,30,32,33/E:(1,2)(30,31)/CRV:33.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;s4;s25;s4s22s23;s16s24s26;;;;s17;d29d30s31s32;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:2.6037,-.4989,0;1.7371,0,0;4.9903,5.6263,0;4.0499,5.9662,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;2.8896,6.7748,0;4.8584,7.1265,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;3.874,6.9507,0;4.5742,3.7925,0;.0048,-2.9262,0;-1.8759,-2.2458,0;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.6036,-.9989,0;5.3726,5.9485,0;5.0782,5.1341,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9775,6.2826,0;2.8017,7.267,0;2.3974,6.6869,0;4.7705,7.6187,0;4.9464,6.6343,0;5.3506,7.2144,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;2.9029,4.9995,0;2.963,5.7041,0;4.312,4.8794,0;3.5474,4.2349,0;3.7861,7.4429,0;4.1919,3.4703,0;-.9536,-3.9087,0;
Duplicates	ChEBI186217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186217.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186217.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186217.sdf