CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194315_s0 (107578)

Formula C₁₉H₂₈O₆S

MW 384.49

InChIKey RQEZOUFXXIWGDY-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 3.7595

PSA 109.28

MR 96.9796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.17419

PM7_Total_Energy_ev -4661.21851

PM7_Electronic_Energy_ev -39686.8206

PM7_Dipole_Debye 1.24931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 359.23

PM7_COSMO_Volue_cubic_ang 446.2

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 9.319

PM7_Global_Hardness_ev 4.6595

PM7_Global_Softness_ev 0.21461530207103766

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.164875

PM7_Electrophilicity_ev 2.5173830078334585

OPENEYE_Name [(3~{R},8~{S},9~{R},10~{R},13~{S},14~{R})-10-(hydroxymethyl)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

SMILES C1=C2CC(CCC2(C3CCC4(C(=O)CCC4C3C1)C)CO)OS(=O)(=O)O

Canonical_SMILES OC[C@@]12CC[C@H](CC1=CC[C@H]1[C@H]2CC[C@]2([C@@H]1CCC2=O)C)OS(=O)(=O)O

InChI 1/C19H28O6S/c1-18-8-7-16-14(15(18)4-5-17(18)21)3-2-12-10-13(25-26(22,23)24)6-9-19(12,16)11-20/h2,13-16,20H,3-11H2,1H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C19H28O6S/c1-18-8-7-16-14(15(18)4-5-17(18)21)3-2-12-10-13(25-26(22,23)24)6-9-19(12,16)11-20/h2,13-16,20H,3-11H2,1H3,(H,22,23,24)/t13-,14-,15-,16-,18+,19+/m1/s1

AuxInfo 1/1/N:18,1,4,7,6,9,8,11,10,5,19,2,15,12,13,14,3,17,16,23,20,21,22,24,25,26/E:(22,23,24)/F:18,1,4,7,6,9,8,11,10,5,19,2,15,12,13,14,3,17,16,23,20,24,21,22,25,26/E:(23,24)/CRV:26.6/rA:54cCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s6;;;s9;s8;s4;s7s12;s8s12;s5s9;s2s10s14;s3s11s13;s17;s16;d3;;;s19;;s15;d21d22s24s25;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s23;s24;/rC:2.6037,-.4989,0;1.7371,0,0;5.2187,3.0279,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2163,2.0206,0;1.7381,-.7444,0;5.2185,4.0279,0;.0048,-2.9262,0;-1.8759,-2.2458,0;1.7394,-1.7444,0;-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;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2381,-.7438,0;1.2381,-.745,0;2.1727,-1.9938,0;-.9536,-3.9087,0;

Duplicates ChEBI194315_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194315_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194315_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194315_s0.sdf

Formula	C₁₉H₂₈O₆S
MW	384.49
InChIKey	RQEZOUFXXIWGDY-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	3.7595
PSA	109.28
MR	96.9796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.17419
PM7_Total_Energy_ev	-4661.21851
PM7_Electronic_Energy_ev	-39686.8206
PM7_Dipole_Debye	1.24931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	359.23
PM7_COSMO_Volue_cubic_ang	446.2
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	9.319
PM7_Global_Hardness_ev	4.6595
PM7_Global_Softness_ev	0.21461530207103766
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.164875
PM7_Electrophilicity_ev	2.5173830078334585
OPENEYE_Name	[(3~{R},8~{S},9~{R},10~{R},13~{S},14~{R})-10-(hydroxymethyl)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES	C1=C2CC(CCC2(C3CCC4(C(=O)CCC4C3C1)C)CO)OS(=O)(=O)O
Canonical_SMILES	OC[C@@]12CC[C@H](CC1=CC[C@H]1[C@H]2CC[C@]2([C@@H]1CCC2=O)C)OS(=O)(=O)O
InChI	1/C19H28O6S/c1-18-8-7-16-14(15(18)4-5-17(18)21)3-2-12-10-13(25-26(22,23)24)6-9-19(12,16)11-20/h2,13-16,20H,3-11H2,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C19H28O6S/c1-18-8-7-16-14(15(18)4-5-17(18)21)3-2-12-10-13(25-26(22,23)24)6-9-19(12,16)11-20/h2,13-16,20H,3-11H2,1H3,(H,22,23,24)/t13-,14-,15-,16-,18+,19+/m1/s1
AuxInfo	1/1/N:18,1,4,7,6,9,8,11,10,5,19,2,15,12,13,14,3,17,16,23,20,21,22,24,25,26/E:(22,23,24)/F:18,1,4,7,6,9,8,11,10,5,19,2,15,12,13,14,3,17,16,23,20,24,21,22,25,26/E:(23,24)/CRV:26.6/rA:54cCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s6;;;s9;s8;s4;s7s12;s8s12;s5s9;s2s10s14;s3s11s13;s17;s16;d3;;;s19;;s15;d21d22s24s25;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s23;s24;/rC:2.6037,-.4989,0;1.7371,0,0;5.2187,3.0279,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2163,2.0206,0;1.7381,-.7444,0;5.2185,4.0279,0;.0048,-2.9262,0;-1.8759,-2.2458,0;1.7394,-1.7444,0;-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;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2381,-.7438,0;1.2381,-.745,0;2.1727,-1.9938,0;-.9536,-3.9087,0;
Duplicates	ChEBI194315_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194315_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194315_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194315_s0.sdf