CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07921 (7426)

Formula C₈H₇FN₂O₄S

MW 246.21

InChIKey ATANXIMWDMRRIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

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 0.94

logP 1.8687

PSA 101.05

MR 52.0407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.13298

PM7_Total_Energy_ev -3269.99036

PM7_Electronic_Energy_ev -17242.24008

PM7_Dipole_Debye 5.25662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev -2.217

PM7_COSMO_Area_square_ang 234.59

PM7_COSMO_Volue_cubic_ang 252.93

PM7_Electron_Affinity_ev 2.217

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -6.1195

PM7_Electronigativity_ev 6.1195

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 4.797985938500961

OPENEYE_Name 2-[(4-fluorophenyl)sulfonylamino]-~{N}-oxo-acetamide

SMILES c1cc(ccc1F)S(=O)(=O)NCC(=O)N=O

Canonical_SMILES O=NC(=O)CNS(=O)(=O)c1ccc(cc1)F

InChI 1/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2

InChI_3D 1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2

AuxInfo 1/0/N:1,2,3,4,8,5,6,7,15,10,9,11,12,13,14,16/E:(1,2)(3,4)(14,15)/CRV:16.6/rA:23nCCCCCCCCNNOOOOFSHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;d7;d9;;;s5;s6s10d13d14;s1;s2;s3;s4;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,-1,0;0,3.0104,0;-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 DB07921

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07921.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07921.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07921.sdf

Formula	C₈H₇FN₂O₄S
MW	246.21
InChIKey	ATANXIMWDMRRIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
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	0.94
logP	1.8687
PSA	101.05
MR	52.0407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.13298
PM7_Total_Energy_ev	-3269.99036
PM7_Electronic_Energy_ev	-17242.24008
PM7_Dipole_Debye	5.25662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	-2.217
PM7_COSMO_Area_square_ang	234.59
PM7_COSMO_Volue_cubic_ang	252.93
PM7_Electron_Affinity_ev	2.217
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-6.1195
PM7_Electronigativity_ev	6.1195
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	4.797985938500961
OPENEYE_Name	2-[(4-fluorophenyl)sulfonylamino]-~{N}-oxo-acetamide
SMILES	c1cc(ccc1F)S(=O)(=O)NCC(=O)N=O
Canonical_SMILES	O=NC(=O)CNS(=O)(=O)c1ccc(cc1)F
InChI	1/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2
InChI_3D	1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2
AuxInfo	1/0/N:1,2,3,4,8,5,6,7,15,10,9,11,12,13,14,16/E:(1,2)(3,4)(14,15)/CRV:16.6/rA:23nCCCCCCCCNNOOOOFSHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;d7;d9;;;s5;s6s10d13d14;s1;s2;s3;s4;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,-1,0;0,3.0104,0;-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	DB07921
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07921.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07921.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07921.sdf