CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07920 (7425)

Formula C₁₄H₁₂N₂O₄S

MW 304.32

InChIKey OGRPZMQLAVBWPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

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 2.67

logP 3.3966

PSA 101.05

MR 77.5187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.31865

PM7_Total_Energy_ev -3608.58279

PM7_Electronic_Energy_ev -23234.83262

PM7_Dipole_Debye 7.08496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev -2.105

PM7_COSMO_Area_square_ang 305.44

PM7_COSMO_Volue_cubic_ang 340.22

PM7_Electron_Affinity_ev 2.105

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -5.9285

PM7_Electronigativity_ev 5.9285

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 4.5961961880476006

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

SMILES c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)N=O

Canonical_SMILES O=NC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccccc1

InChI 1/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2

InChI_3D 1S/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,14,10,11,12,13,16,15,17,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:21.6/rA:33nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s13;s14;d13;d15;;;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;1.732,8.0208,0;.866,7.5208,0;1.732,9.0208,0;0,7.0208,0;2.5981,7.5208,0;2.5981,9.5208,0;-1,6.0208,0;1,6.0208,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;1.116,7.0878,0;.616,7.9538,0;-.433,7.2708,0;

Duplicates DB07920

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07920.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07920.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07920.sdf

Formula	C₁₄H₁₂N₂O₄S
MW	304.32
InChIKey	OGRPZMQLAVBWPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
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	2.67
logP	3.3966
PSA	101.05
MR	77.5187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.31865
PM7_Total_Energy_ev	-3608.58279
PM7_Electronic_Energy_ev	-23234.83262
PM7_Dipole_Debye	7.08496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	-2.105
PM7_COSMO_Area_square_ang	305.44
PM7_COSMO_Volue_cubic_ang	340.22
PM7_Electron_Affinity_ev	2.105
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-5.9285
PM7_Electronigativity_ev	5.9285
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	4.5961961880476006
OPENEYE_Name	~{N}-oxo-2-[(4-phenylphenyl)sulfonylamino]acetamide
SMILES	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)N=O
Canonical_SMILES	O=NC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccccc1
InChI	1/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2
InChI_3D	1S/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,14,10,11,12,13,16,15,17,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:21.6/rA:33nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s13;s14;d13;d15;;;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;1.732,8.0208,0;.866,7.5208,0;1.732,9.0208,0;0,7.0208,0;2.5981,7.5208,0;2.5981,9.5208,0;-1,6.0208,0;1,6.0208,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;1.116,7.0878,0;.616,7.9538,0;-.433,7.2708,0;
Duplicates	DB07920
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07920.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07920.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07920.sdf