CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00634 (697)

Formula C₈H₁₀N₂O₃S

MW 214.24

InChIKey SKIVFJLNDNKQPD-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 2.1465

PSA 97.64

MR 51.7491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.84301

PM7_Total_Energy_ev -2553.20655

PM7_Electronic_Energy_ev -14143.37969

PM7_Dipole_Debye 6.37778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 222.68

PM7_COSMO_Volue_cubic_ang 232.52

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 2.2926516245487365

OPENEYE_Name ~{N}-(4-aminophenyl)sulfonylacetamide

SMILES c1cc(ccc1N)S(=O)(=O)NC(=O)C

Canonical_SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,7,5,6,9,10,11,12,13,14/E:(2,3)(4,5)(12,13)/F:m/E:m/CRV:14.6/rA:24nCCCCCCCCNNOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s7;d7;;;s6s10d12d13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;.866,5.5104,0;0,-1,0;0,4.0104,0;1.7321,4.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;.433,-1.25,0;-.433,-1.25,0;-.433,4.2604,0;

Duplicates DB00634

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00634.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00634.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00634.sdf

Formula	C₈H₁₀N₂O₃S
MW	214.24
InChIKey	SKIVFJLNDNKQPD-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	2.1465
PSA	97.64
MR	51.7491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.84301
PM7_Total_Energy_ev	-2553.20655
PM7_Electronic_Energy_ev	-14143.37969
PM7_Dipole_Debye	6.37778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	222.68
PM7_COSMO_Volue_cubic_ang	232.52
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	2.2926516245487365
OPENEYE_Name	~{N}-(4-aminophenyl)sulfonylacetamide
SMILES	c1cc(ccc1N)S(=O)(=O)NC(=O)C
Canonical_SMILES	CC(=O)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,7,5,6,9,10,11,12,13,14/E:(2,3)(4,5)(12,13)/F:m/E:m/CRV:14.6/rA:24nCCCCCCCCNNOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s7;d7;;;s6s10d12d13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;.866,5.5104,0;0,-1,0;0,4.0104,0;1.7321,4.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;.433,-1.25,0;-.433,-1.25,0;-.433,4.2604,0;
Duplicates	DB00634
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00634.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00634.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00634.sdf