CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186332_s0 (100874)

Formula C₁₅H₁₆O₄S

MW 292.35

InChIKey NHBDIFPGEJWWES-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 2.41

logP 4.2607

PSA 71.98

MR 77.1298

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.0713

PM7_Total_Energy_ev -3416.05462

PM7_Electronic_Energy_ev -23212.24903

PM7_Dipole_Debye 3.42977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 305.72

PM7_COSMO_Volue_cubic_ang 342.04

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 9.158

PM7_Global_Hardness_ev 4.579

PM7_Global_Softness_ev 0.21838829438742083

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.14475

PM7_Electrophilicity_ev 2.615334789255296

OPENEYE_Name [(1~{S})-1,3-diphenylpropyl] hydrogen sulfate

SMILES c1ccc(cc1)CCC(c2ccccc2)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)O[C@H](c1ccccc1)CCc1ccccc1

InChI 1/C15H16O4S/c16-20(17,18)19-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,16,17,18)/f/h16H

InChI_3D 1S/C15H16O4S/c16-20(17,18)19-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,16,17,18)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20/E:(3,4)(5,6)(7,8)(9,10)(16,17,18)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,18,16,17,19,20/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:20.6/rA:36cCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s13;s12s14;;;;s15;d16d17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s18;/rC:;0,8.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,8.2733,0;-.8675,8.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,7.2681,0;-.8675,7.2681,0;0,2.0104,0;0,6.7604,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;2,6.0104,0;2,4.0104,0;3,5.0104,0;1,5.0104,0;2,5.0104,0;0,-.5,0;0,9.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,8.5239,0;-1.3002,8.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,7.0194,0;-1.3012,7.0194,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;3.25,5.4434,0;

Duplicates ChEBI186332_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186332_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186332_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186332_s0.sdf

Formula	C₁₅H₁₆O₄S
MW	292.35
InChIKey	NHBDIFPGEJWWES-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	2.41
logP	4.2607
PSA	71.98
MR	77.1298
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.0713
PM7_Total_Energy_ev	-3416.05462
PM7_Electronic_Energy_ev	-23212.24903
PM7_Dipole_Debye	3.42977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	305.72
PM7_COSMO_Volue_cubic_ang	342.04
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	9.158
PM7_Global_Hardness_ev	4.579
PM7_Global_Softness_ev	0.21838829438742083
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.14475
PM7_Electrophilicity_ev	2.615334789255296
OPENEYE_Name	[(1~{S})-1,3-diphenylpropyl] hydrogen sulfate
SMILES	c1ccc(cc1)CCC(c2ccccc2)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)O[C@H](c1ccccc1)CCc1ccccc1
InChI	1/C15H16O4S/c16-20(17,18)19-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,16,17,18)/f/h16H
InChI_3D	1S/C15H16O4S/c16-20(17,18)19-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,16,17,18)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20/E:(3,4)(5,6)(7,8)(9,10)(16,17,18)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,18,16,17,19,20/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:20.6/rA:36cCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s13;s12s14;;;;s15;d16d17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s18;/rC:;0,8.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,8.2733,0;-.8675,8.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,7.2681,0;-.8675,7.2681,0;0,2.0104,0;0,6.7604,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;2,6.0104,0;2,4.0104,0;3,5.0104,0;1,5.0104,0;2,5.0104,0;0,-.5,0;0,9.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,8.5239,0;-1.3002,8.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,7.0194,0;-1.3012,7.0194,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;3.25,5.4434,0;
Duplicates	ChEBI186332_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186332_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186332_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186332_s0.sdf