CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07922 (7427)

Formula C₈H₈N₂O₄S

MW 228.22

InChIKey LBEMJFIVKDOIBO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.7296

PSA 101.05

MR 52.0827

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.99743

PM7_Total_Energy_ev -2817.76685

PM7_Electronic_Energy_ev -15371.45572

PM7_Dipole_Debye 6.66432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.9

PM7_LUMO_Energy_ev -2.112

PM7_COSMO_Area_square_ang 227.04

PM7_COSMO_Volue_cubic_ang 244.55

PM7_Electron_Affinity_ev 2.112

PM7_Ionization_Energy_ev 9.9

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -6.006

PM7_Electronigativity_ev 6.006

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 4.631745762711865

OPENEYE_Name 2-(benzenesulfonamido)-~{N}-oxo-acetamide

SMILES c1ccc(cc1)S(=O)(=O)NCC(=O)N=O

Canonical_SMILES O=NC(=O)CNS(=O)(=O)c1ccccc1

InChI 1/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2

InChI_3D 1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2

AuxInfo 1/0/N:1,2,3,4,5,8,6,7,10,9,11,12,13,14,15/E:(2,3)(4,5)(13,14)/CRV:15.6/rA:23nCCCCCCCCNNOOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;d7;d9;;;s6s10d13d14;s1;s2;s3;s4;s5;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7321,5.0104,0;.866,4.5104,0;1.7321,6.0104,0;0,4.0104,0;2.5981,4.5104,0;2.5981,6.5104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,4.0774,0;.616,4.9434,0;-.433,4.2604,0;

Duplicates DB07922

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07922.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07922.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07922.sdf

Formula	C₈H₈N₂O₄S
MW	228.22
InChIKey	LBEMJFIVKDOIBO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.7296
PSA	101.05
MR	52.0827
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.99743
PM7_Total_Energy_ev	-2817.76685
PM7_Electronic_Energy_ev	-15371.45572
PM7_Dipole_Debye	6.66432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.9
PM7_LUMO_Energy_ev	-2.112
PM7_COSMO_Area_square_ang	227.04
PM7_COSMO_Volue_cubic_ang	244.55
PM7_Electron_Affinity_ev	2.112
PM7_Ionization_Energy_ev	9.9
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-6.006
PM7_Electronigativity_ev	6.006
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	4.631745762711865
OPENEYE_Name	2-(benzenesulfonamido)-~{N}-oxo-acetamide
SMILES	c1ccc(cc1)S(=O)(=O)NCC(=O)N=O
Canonical_SMILES	O=NC(=O)CNS(=O)(=O)c1ccccc1
InChI	1/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2
InChI_3D	1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2
AuxInfo	1/0/N:1,2,3,4,5,8,6,7,10,9,11,12,13,14,15/E:(2,3)(4,5)(13,14)/CRV:15.6/rA:23nCCCCCCCCNNOOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;d7;d9;;;s6s10d13d14;s1;s2;s3;s4;s5;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7321,5.0104,0;.866,4.5104,0;1.7321,6.0104,0;0,4.0104,0;2.5981,4.5104,0;2.5981,6.5104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,4.0774,0;.616,4.9434,0;-.433,4.2604,0;
Duplicates	DB07922
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07922.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07922.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07922.sdf