CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08137_t1 (7695)

Formula C₁₇H₁₃FN₄O₂

MW 324.32

InChIKey ZMWYSLJBNJUCRK-BSJJUNIUNA-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 2.76

logP 3.1994

PSA 86.88

MR 86.9741

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.04981

PM7_Total_Energy_ev -4063.34192

PM7_Electronic_Energy_ev -27309.68074

PM7_Dipole_Debye 2.34411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 335.33

PM7_COSMO_Volue_cubic_ang 361.46

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 3.1669901078035037

OPENEYE_Name 4-benzamido-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-5-carboxamide

SMILES c1ccc(cc1)C(=O)Nc2cn[nH]c2C(=O)Nc3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)NC(=O)c1[nH]ncc1NC(=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/h20-22H

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;s10;s8d9;d13;s11;s15;s15;d10s18;s13s16;s12s17;d16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s21;/rC:-3.3559,-3.1356,0;-2.3618,-3.2443,0;-3.7641,-2.2226,0;-1.7699,-2.4318,0;-3.1722,-1.4102,0;4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;-.3065,.9518,0;-2.1721,-1.5107,0;3.1698,-1.5161,0;;4.3495,-3.144,0;1.0015,0,0;-1.5832,-.7024,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-.5888,-.8082,0;2.583,-.7064,0;-1.9888,.2117,0;1.1805,-1.7228,0;4.9363,-3.9537,0;-3.6503,-3.5397,0;-2.1597,-3.7016,0;-4.2614,-2.1704,0;-1.2728,-2.4862,0;-3.3763,-.9537,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.7821,1.1061,0;1.789,1.1056,0;-.3861,-1.2653,0;2.7869,-.2499,0;

Duplicates DB08137_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t1.sdf

Formula	C₁₇H₁₃FN₄O₂
MW	324.32
InChIKey	ZMWYSLJBNJUCRK-BSJJUNIUNA-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	2.76
logP	3.1994
PSA	86.88
MR	86.9741
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.04981
PM7_Total_Energy_ev	-4063.34192
PM7_Electronic_Energy_ev	-27309.68074
PM7_Dipole_Debye	2.34411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	335.33
PM7_COSMO_Volue_cubic_ang	361.46
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	3.1669901078035037
OPENEYE_Name	4-benzamido-~{N}-(4-fluorophenyl)-1~{H}-pyrazole-5-carboxamide
SMILES	c1ccc(cc1)C(=O)Nc2cn[nH]c2C(=O)Nc3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)NC(=O)c1[nH]ncc1NC(=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/h20-22H
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;s10;s8d9;d13;s11;s15;s15;d10s18;s13s16;s12s17;d16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s21;/rC:-3.3559,-3.1356,0;-2.3618,-3.2443,0;-3.7641,-2.2226,0;-1.7699,-2.4318,0;-3.1722,-1.4102,0;4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;-.3065,.9518,0;-2.1721,-1.5107,0;3.1698,-1.5161,0;;4.3495,-3.144,0;1.0015,0,0;-1.5832,-.7024,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-.5888,-.8082,0;2.583,-.7064,0;-1.9888,.2117,0;1.1805,-1.7228,0;4.9363,-3.9537,0;-3.6503,-3.5397,0;-2.1597,-3.7016,0;-4.2614,-2.1704,0;-1.2728,-2.4862,0;-3.3763,-.9537,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.7821,1.1061,0;1.789,1.1056,0;-.3861,-1.2653,0;2.7869,-.2499,0;
Duplicates	DB08137_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08137_t1.sdf