CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02283 (2548)

Formula C₈H₁₁NO₃S

MW 201.24

InChIKey IAVHKMVGTPXJIC-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 2.1401

PSA 74.78

MR 51.0905

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.1176

PM7_Total_Energy_ev -2379.89032

PM7_Electronic_Energy_ev -12591.54173

PM7_Dipole_Debye 3.88381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev 0.294

PM7_COSMO_Area_square_ang 220.36

PM7_COSMO_Volue_cubic_ang 225.5

PM7_Electron_Affinity_ev -0.294

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -3.999

PM7_Electronigativity_ev 3.999

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 1.8625670859538783

OPENEYE_Name 2-anilinoethanesulfonic acid

SMILES c1ccc(cc1)NCCS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)CCNc1ccccc1

InChI 1/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)/f/h10H

InChI_3D 1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,13/E:(2,3)(4,5)(10,11,12)/F:1,2,3,4,5,7,8,6,9,12,10,11,13/E:(2,3)(4,5)(11,12)/CRV:13.6/rA:24nCCCCCCCCNOOOSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;;;;s8d10d11s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;0,3.0104,0;-3.0981,3.6444,0;-2.0981,5.3764,0;-3.4641,5.0104,0;-2.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;.433,3.2604,0;-3.8971,4.7604,0;

Duplicates DB02283

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02283.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02283.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02283.sdf

Formula	C₈H₁₁NO₃S
MW	201.24
InChIKey	IAVHKMVGTPXJIC-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	2.1401
PSA	74.78
MR	51.0905
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.1176
PM7_Total_Energy_ev	-2379.89032
PM7_Electronic_Energy_ev	-12591.54173
PM7_Dipole_Debye	3.88381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	0.294
PM7_COSMO_Area_square_ang	220.36
PM7_COSMO_Volue_cubic_ang	225.5
PM7_Electron_Affinity_ev	-0.294
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-3.999
PM7_Electronigativity_ev	3.999
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	1.8625670859538783
OPENEYE_Name	2-anilinoethanesulfonic acid
SMILES	c1ccc(cc1)NCCS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)CCNc1ccccc1
InChI	1/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)/f/h10H
InChI_3D	1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,13/E:(2,3)(4,5)(10,11,12)/F:1,2,3,4,5,7,8,6,9,12,10,11,13/E:(2,3)(4,5)(11,12)/CRV:13.6/rA:24nCCCCCCCCNOOOSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;;;;s8d10d11s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;0,3.0104,0;-3.0981,3.6444,0;-2.0981,5.3764,0;-3.4641,5.0104,0;-2.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;.433,3.2604,0;-3.8971,4.7604,0;
Duplicates	DB02283
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02283.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02283.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02283.sdf