CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183157 (98011)

Formula C₂₇H₄₄O₄S

MW 464.7

InChIKey NKPUIOFQRISSOL-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 7

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 6.04

logP 8.2167

PSA 71.98

MR 133.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.97804

PM7_Total_Energy_ev -5269.86509

PM7_Electronic_Energy_ev -51653.99146

PM7_Dipole_Debye 4.78353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 480.26

PM7_COSMO_Volue_cubic_ang 600.45

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.313

PM7_Electronigativity_ev 4.313

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.1936284198113207

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

SMILES C1=C2CC(CCC2(C3C(=C1)C4CCC(C4(CC3)C)C(C)CCCC(C)C)C)OS(=O)(=O)O

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

InChI 1/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/f/h28H

InChI_3D 1S/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/t19-,21+,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/1/N:21,22,20,18,19,23,25,24,1,2,8,6,9,7,10,11,5,27,26,3,15,4,14,13,12,16,17,28,29,30,31,32/E:(1,2)(28,29,30)/F:21,22,20,18,19,23,25,24,1,2,8,6,9,7,10,11,5,27,26,3,15,4,14,13,12,16,17,30,28,29,31,32/E:(1,2)(29,30)/CRV:32.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;s6;;s9;s7;s4s7;s4s6;s8;s5s9;s3s10s12;s11s13s14;s16;s17;;;;;s23;s23;s14s20s24;s21s22s25;;;;s15;d28d29s30s31;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;/rC:2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;.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;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;3.9297,4.5571,0;6.9882,7.1351,0;8.3973,7.015,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;4.5742,3.7925,0;7.6327,6.3705,0;.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;3.9075,-.2483,0;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;2.6027,1.0123,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;6.6059,6.8128,0;7.3705,7.4573,0;6.6659,7.5174,0;8.075,7.3973,0;8.7195,6.6326,0;8.7796,7.3372,0;5.7812,5.4638,0;6.4257,4.6992,0;5.6611,4.0547,0;5.0166,4.8193,0;6.5458,6.1083,0;7.1903,5.3437,0;4.1919,3.4703,0;7.9549,5.9882,0;-.9536,-3.9087,0;

Duplicates ChEBI183157

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183157.sdf

Formula	C₂₇H₄₄O₄S
MW	464.7
InChIKey	NKPUIOFQRISSOL-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	7
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	6.04
logP	8.2167
PSA	71.98
MR	133.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.97804
PM7_Total_Energy_ev	-5269.86509
PM7_Electronic_Energy_ev	-51653.99146
PM7_Dipole_Debye	4.78353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	480.26
PM7_COSMO_Volue_cubic_ang	600.45
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.313
PM7_Electronigativity_ev	4.313
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.1936284198113207
OPENEYE_Name	[(3~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES	C1=C2CC(CCC2(C3C(=C1)C4CCC(C4(CC3)C)C(C)CCCC(C)C)C)OS(=O)(=O)O
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O)C)C
InChI	1/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/f/h28H
InChI_3D	1S/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/t19-,21+,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/1/N:21,22,20,18,19,23,25,24,1,2,8,6,9,7,10,11,5,27,26,3,15,4,14,13,12,16,17,28,29,30,31,32/E:(1,2)(28,29,30)/F:21,22,20,18,19,23,25,24,1,2,8,6,9,7,10,11,5,27,26,3,15,4,14,13,12,16,17,30,28,29,31,32/E:(1,2)(29,30)/CRV:32.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;s6;;s9;s7;s4s7;s4s6;s8;s5s9;s3s10s12;s11s13s14;s16;s17;;;;;s23;s23;s14s20s24;s21s22s25;;;;s15;d28d29s30s31;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;/rC:2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;.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;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;3.9297,4.5571,0;6.9882,7.1351,0;8.3973,7.015,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;4.5742,3.7925,0;7.6327,6.3705,0;.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;3.9075,-.2483,0;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;2.6027,1.0123,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;6.6059,6.8128,0;7.3705,7.4573,0;6.6659,7.5174,0;8.075,7.3973,0;8.7195,6.6326,0;8.7796,7.3372,0;5.7812,5.4638,0;6.4257,4.6992,0;5.6611,4.0547,0;5.0166,4.8193,0;6.5458,6.1083,0;7.1903,5.3437,0;4.1919,3.4703,0;7.9549,5.9882,0;-.9536,-3.9087,0;
Duplicates	ChEBI183157
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183157.sdf