CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9270_s0 (4198)

Formula C₁₇H₂₈O₄S

MW 328.47

InChIKey ULRQJNITUNNDBO-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.22

logP 4.9078

PSA 71.98

MR 86.9978

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.7944

PM7_Total_Energy_ev -3825.57744

PM7_Electronic_Energy_ev -30603.63458

PM7_Dipole_Debye 3.88533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.357

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 332.99

PM7_COSMO_Volue_cubic_ang 396.11

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 10.357

PM7_Energy_Gap_ev 10.296

PM7_Global_Hardness_ev 5.148

PM7_Global_Softness_ev 0.19425019425019424

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -1.287

PM7_Electrophilicity_ev 2.6353614024864025

OPENEYE_Name [(3~{S},5~{S},8~{S},9~{R},10~{S},13~{R},14~{S})-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

SMILES C1CC2CCC3C(C2C1)CCC4C3CCC(C4)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)O[C@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@@H]2[C@@H]1CCC2

InChI 1/C17H28O4S/c18-22(19,20)21-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-17H,1-10H2,(H,18,19,20)/f/h18H

InChI_3D 1S/C17H28O4S/c18-22(19,20)21-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-17H,1-10H2,(H,18,19,20)/t11-,12+,13+,14+,15+,16+,17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,17,13,16,15,14,18,19,20,21,22/E:(18,19,20)/F:1,2,3,4,5,9,6,7,8,10,11,12,17,13,16,15,14,20,18,19,21,22/E:(19,20)/CRV:22.6/rA:50cCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;;s8;;s2s4;s5s10;s3s11;s6;s7s13s14;s8s12s14;s9s10;;;;s17;d18d19s20s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;/rC:6.0928,2.5162,0;5.2187,3.0279,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;2.5967,2.5196,0;3.4748,.0023,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;4.349,2.5184,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7358,1.0056,0;;.0048,-2.9262,0;-1.8759,-2.2458,0;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;6.2659,2.9853,0;6.585,2.428,0;4.8965,3.4102,0;5.5408,3.4103,0;6.5915,1.5054,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;4.7826,2.2695,0;1.3044,.2505,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1697,.7572,0;-.4925,.0863,0;-.9536,-3.9087,0;

Duplicates ChEBI9270_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9270_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9270_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9270_s0.sdf

Formula	C₁₇H₂₈O₄S
MW	328.47
InChIKey	ULRQJNITUNNDBO-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.22
logP	4.9078
PSA	71.98
MR	86.9978
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.7944
PM7_Total_Energy_ev	-3825.57744
PM7_Electronic_Energy_ev	-30603.63458
PM7_Dipole_Debye	3.88533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.357
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	332.99
PM7_COSMO_Volue_cubic_ang	396.11
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	10.357
PM7_Energy_Gap_ev	10.296
PM7_Global_Hardness_ev	5.148
PM7_Global_Softness_ev	0.19425019425019424
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-1.287
PM7_Electrophilicity_ev	2.6353614024864025
OPENEYE_Name	[(3~{S},5~{S},8~{S},9~{R},10~{S},13~{R},14~{S})-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES	C1CC2CCC3C(C2C1)CCC4C3CCC(C4)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)O[C@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@@H]2[C@@H]1CCC2
InChI	1/C17H28O4S/c18-22(19,20)21-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-17H,1-10H2,(H,18,19,20)/f/h18H
InChI_3D	1S/C17H28O4S/c18-22(19,20)21-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-17H,1-10H2,(H,18,19,20)/t11-,12+,13+,14+,15+,16+,17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,17,13,16,15,14,18,19,20,21,22/E:(18,19,20)/F:1,2,3,4,5,9,6,7,8,10,11,12,17,13,16,15,14,20,18,19,21,22/E:(19,20)/CRV:22.6/rA:50cCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;;s8;;s2s4;s5s10;s3s11;s6;s7s13s14;s8s12s14;s9s10;;;;s17;d18d19s20s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;/rC:6.0928,2.5162,0;5.2187,3.0279,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;2.5967,2.5196,0;3.4748,.0023,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;4.349,2.5184,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7358,1.0056,0;;.0048,-2.9262,0;-1.8759,-2.2458,0;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;6.2659,2.9853,0;6.585,2.428,0;4.8965,3.4102,0;5.5408,3.4103,0;6.5915,1.5054,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;4.7826,2.2695,0;1.3044,.2505,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1697,.7572,0;-.4925,.0863,0;-.9536,-3.9087,0;
Duplicates	ChEBI9270_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9270_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9270_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9270_s0.sdf