CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35419_s0 (11522)

Formula C₂₇H₄₆O₅S

MW 482.72

InChIKey QCSROMOVNFYJNF-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 10

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 7.269

PSA 92.21

MR 135.236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.5068

PM7_Total_Energy_ev -5592.373

PM7_Electronic_Energy_ev -56490.67939

PM7_Dipole_Debye 3.66771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 485.8

PM7_COSMO_Volue_cubic_ang 617.42

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 2.3400522001725625

OPENEYE_Name [(3~{S},8~{R},9~{S},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R},5~{R})-6-hydroxy-1,5-dimethyl-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)CCCC(C)CO)C)C)OS(=O)(=O)O

Canonical_SMILES OC[C@@H](CCC[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)C

InChI 1/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18-,19-,21+,22-,23-,24-,25+,26-,27-/m1/s1

AuxInfo 1/1/N:21,20,18,19,22,24,23,1,3,7,5,8,6,9,10,4,25,27,26,2,15,11,14,13,12,16,17,30,28,29,31,32,33/E:(29,30,31)/F:21,20,18,19,22,24,23,1,3,7,5,8,6,9,10,4,25,27,26,2,15,11,14,13,12,16,17,30,31,28,29,32,33/E:(30,31)/CRV:33.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;s22;s22;;s14s20s23;s21s24s25;;;s25;;s15;d28d29s31s32;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;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;3.9297,4.5571,0;6.9882,7.1351,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;8.3973,7.015,0;4.5742,3.7925,0;7.6327,6.3705,0;.0048,-2.9262,0;-1.8759,-2.2458,0;9.1619,7.6594,0;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.6036,-.9989,0;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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.3705,7.4573,0;6.6059,6.8128,0;6.6659,7.5174,0;5.7812,5.4638,0;6.4257,4.6992,0;5.6611,4.0547,0;5.0166,4.8193,0;7.1903,5.3437,0;6.5458,6.1083,0;8.7195,6.6326,0;8.075,7.3973,0;4.1919,3.4703,0;7.9549,5.9882,0;9.6321,7.4895,0;-.9536,-3.9087,0;

Duplicates ChEBI35419_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35419_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35419_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35419_s0.sdf

Formula	C₂₇H₄₆O₅S
MW	482.72
InChIKey	QCSROMOVNFYJNF-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	10
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	7.269
PSA	92.21
MR	135.236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.5068
PM7_Total_Energy_ev	-5592.373
PM7_Electronic_Energy_ev	-56490.67939
PM7_Dipole_Debye	3.66771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	485.8
PM7_COSMO_Volue_cubic_ang	617.42
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	2.3400522001725625
OPENEYE_Name	[(3~{S},8~{R},9~{S},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R},5~{R})-6-hydroxy-1,5-dimethyl-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)CCCC(C)CO)C)C)OS(=O)(=O)O
Canonical_SMILES	OC[C@@H](CCC[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)C
InChI	1/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18-,19-,21+,22-,23-,24-,25+,26-,27-/m1/s1
AuxInfo	1/1/N:21,20,18,19,22,24,23,1,3,7,5,8,6,9,10,4,25,27,26,2,15,11,14,13,12,16,17,30,28,29,31,32,33/E:(29,30,31)/F:21,20,18,19,22,24,23,1,3,7,5,8,6,9,10,4,25,27,26,2,15,11,14,13,12,16,17,30,31,28,29,32,33/E:(30,31)/CRV:33.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;s22;s22;;s14s20s23;s21s24s25;;;s25;;s15;d28d29s31s32;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;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;3.9297,4.5571,0;6.9882,7.1351,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;8.3973,7.015,0;4.5742,3.7925,0;7.6327,6.3705,0;.0048,-2.9262,0;-1.8759,-2.2458,0;9.1619,7.6594,0;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.6036,-.9989,0;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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.3705,7.4573,0;6.6059,6.8128,0;6.6659,7.5174,0;5.7812,5.4638,0;6.4257,4.6992,0;5.6611,4.0547,0;5.0166,4.8193,0;7.1903,5.3437,0;6.5458,6.1083,0;8.7195,6.6326,0;8.075,7.3973,0;4.1919,3.4703,0;7.9549,5.9882,0;9.6321,7.4895,0;-.9536,-3.9087,0;
Duplicates	ChEBI35419_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35419_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35419_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35419_s0.sdf