CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03297 (3575)

Formula C₇H₈O₃S

MW 172.2

InChIKey NIXKBAZVOQAHGC-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.1552

PSA 62.75

MR 41.9438

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.11287

PM7_Total_Energy_ev -2030.45878

PM7_Electronic_Energy_ev -9768.39559

PM7_Dipole_Debye 3.45744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 185.73

PM7_COSMO_Volue_cubic_ang 189.55

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 9.617

PM7_Global_Hardness_ev 4.8085

PM7_Global_Softness_ev 0.2079650618696059

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.202125

PM7_Electrophilicity_ev 2.643943667463866

OPENEYE_Name phenylmethanesulfonic acid

SMILES c1ccc(cc1)CS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)Cc1ccccc1

InChI 1/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)/f/h8H

InChI_3D 1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11/E:(2,3)(4,5)(8,9,10)/F:1,2,3,4,5,7,6,10,8,9,11/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:19nCCCCCCCOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s7d8d9s10;s1;s2;s3;s4;s5;s7;s7;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.433,5.2604,0;

Duplicates DB03297

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03297.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03297.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03297.sdf

Formula	C₇H₈O₃S
MW	172.2
InChIKey	NIXKBAZVOQAHGC-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.1552
PSA	62.75
MR	41.9438
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.11287
PM7_Total_Energy_ev	-2030.45878
PM7_Electronic_Energy_ev	-9768.39559
PM7_Dipole_Debye	3.45744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	185.73
PM7_COSMO_Volue_cubic_ang	189.55
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	9.617
PM7_Global_Hardness_ev	4.8085
PM7_Global_Softness_ev	0.2079650618696059
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.202125
PM7_Electrophilicity_ev	2.643943667463866
OPENEYE_Name	phenylmethanesulfonic acid
SMILES	c1ccc(cc1)CS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)Cc1ccccc1
InChI	1/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)/f/h8H
InChI_3D	1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11/E:(2,3)(4,5)(8,9,10)/F:1,2,3,4,5,7,6,10,8,9,11/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:19nCCCCCCCOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s7d8d9s10;s1;s2;s3;s4;s5;s7;s7;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.433,5.2604,0;
Duplicates	DB03297
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03297.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03297.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03297.sdf