CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08137_t0 (7694)

Formula C₁₇H₁₃FN₄O₂

MW 324.32

InChIKey ZMWYSLJBNJUCRK-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.1994

PSA 86.88

MR 86.9741

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.00154

PM7_Total_Energy_ev -4063.54484

PM7_Electronic_Energy_ev -27218.8145

PM7_Dipole_Debye 2.62307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 335.2

PM7_COSMO_Volue_cubic_ang 359.57

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.8825889070640978

OPENEYE_Name 4-benzamido-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-3-carboxamide

SMILES c1ccc(cc1)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1

InChI 1/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)/f/h19-21H

InChI_3D 1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,10,11,14,12,13,15,16,17,24,19,21,20,18,22,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;d10;s8d9;s13;s11;s15;d15;s10s18;s13s16;s12s17;d16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-3.6927,.228,0;-3.1572,1.8783,0;-4.6488,.5382,0;-4.1133,2.1885,0;1.0015,0,0;-.7722,-2.5306,0;-2.9517,.8996,0;;-4.864,1.5201,0;-.3065,.9518,0;-.1833,-1.7223,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-2.0006,.591,0;.8111,-1.8282,0;-1.466,2.2385,0;-5.8152,1.8287,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-5.0193,.2024,0;-4.2161,2.6779,0;1.2949,-.4049,0;1.789,1.1056,0;-1.086,-.7553,0;-1.8964,.102,0;

Duplicates DB08137_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t0.sdf

Formula	C₁₇H₁₃FN₄O₂
MW	324.32
InChIKey	ZMWYSLJBNJUCRK-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.1994
PSA	86.88
MR	86.9741
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.00154
PM7_Total_Energy_ev	-4063.54484
PM7_Electronic_Energy_ev	-27218.8145
PM7_Dipole_Debye	2.62307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	335.2
PM7_COSMO_Volue_cubic_ang	359.57
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.8825889070640978
OPENEYE_Name	4-benzamido-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-3-carboxamide
SMILES	c1ccc(cc1)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1
InChI	1/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)/f/h19-21H
InChI_3D	1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,10,11,14,12,13,15,16,17,24,19,21,20,18,22,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;d10;s8d9;s13;s11;s15;d15;s10s18;s13s16;s12s17;d16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-3.6927,.228,0;-3.1572,1.8783,0;-4.6488,.5382,0;-4.1133,2.1885,0;1.0015,0,0;-.7722,-2.5306,0;-2.9517,.8996,0;;-4.864,1.5201,0;-.3065,.9518,0;-.1833,-1.7223,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-2.0006,.591,0;.8111,-1.8282,0;-1.466,2.2385,0;-5.8152,1.8287,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-5.0193,.2024,0;-4.2161,2.6779,0;1.2949,-.4049,0;1.789,1.1056,0;-1.086,-.7553,0;-1.8964,.102,0;
Duplicates	DB08137_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t0.sdf