CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08678 (8303)

Formula C₈H₁₁NO₃S

MW 201.24

InChIKey HXARYYGNSVTEFC-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 4

Unbranched_Chain 2

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 0.7

logP 2.6175

PSA 74.78

MR 51.2495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.97802

PM7_Total_Energy_ev -2380.2398

PM7_Electronic_Energy_ev -12836.84272

PM7_Dipole_Debye 5.24207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 216.06

PM7_COSMO_Volue_cubic_ang 226.07

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 2.6662875315968786

OPENEYE_Name (4-ethylphenyl)sulfamic acid

SMILES c1cc(ccc1CC)NS(=O)(=O)O

Canonical_SMILES CCc1ccc(cc1)NS(=O)(=O)O

InChI 1/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)/f/h10H

InChI_3D 1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,9,10,11,12,13/E:(3,4)(5,6)(10,11,12)/F:7,8,1,2,3,4,5,6,9,12,10,11,13/E:(3,4)(5,6)(11,12)/CRV:13.6/rA:24nCCCCCCCCNOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s6;;;;s9d10d11s12;s1;s2;s3;s4;s7;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;0,-2,0;0,-1,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;.433,4.0104,0;-2.1651,4.5104,0;

Duplicates DB08678

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08678.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08678.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08678.sdf

Formula	C₈H₁₁NO₃S
MW	201.24
InChIKey	HXARYYGNSVTEFC-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	4
Unbranched_Chain	2
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	0.7
logP	2.6175
PSA	74.78
MR	51.2495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.97802
PM7_Total_Energy_ev	-2380.2398
PM7_Electronic_Energy_ev	-12836.84272
PM7_Dipole_Debye	5.24207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	216.06
PM7_COSMO_Volue_cubic_ang	226.07
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	2.6662875315968786
OPENEYE_Name	(4-ethylphenyl)sulfamic acid
SMILES	c1cc(ccc1CC)NS(=O)(=O)O
Canonical_SMILES	CCc1ccc(cc1)NS(=O)(=O)O
InChI	1/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)/f/h10H
InChI_3D	1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,9,10,11,12,13/E:(3,4)(5,6)(10,11,12)/F:7,8,1,2,3,4,5,6,9,12,10,11,13/E:(3,4)(5,6)(11,12)/CRV:13.6/rA:24nCCCCCCCCNOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s6;;;;s9d10d11s12;s1;s2;s3;s4;s7;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;0,-2,0;0,-1,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;.433,4.0104,0;-2.1651,4.5104,0;
Duplicates	DB08678
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08678.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08678.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08678.sdf