CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194765 (2537403)

Formula C₁₉H₁₆ClN₃O₃

MW 369.81

InChIKey XJIPDOGAIIQRGL-ULDHRCHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 3.9167

PSA 84.22

MR 99.1255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.13968

PM7_Total_Energy_ev -4260.11604

PM7_Electronic_Energy_ev -32380.78181

PM7_Dipole_Debye 7.70829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 364.14

PM7_COSMO_Volue_cubic_ang 420.13

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.044447675804529

OPENEYE_Name 1-[(2-chlorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid

SMILES c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(cc3)C)Cl

Canonical_SMILES Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccccc1Cl)C(=O)O

InChI 1/C19H16ClN3O3/c1-12-6-8-13(9-7-12)18(24)21-17-10-16(19(25)26)22-23(17)11-14-4-2-3-5-15(14)20/h2-10H,11H2,1H3,(H,21,24)(H,25,26)/f/h21,25H

InChI_3D 1S/C19H16ClN3O3/c1-12-6-8-13(9-7-12)18(24)21-17-10-16(19(25)26)22-23(17)11-14-4-2-3-5-15(14)20/h2-10H,11H2,1H3,(H,21,24)(H,25,26)

AuxInfo 1/1/N:18,1,2,5,8,6,7,3,4,9,19,11,10,12,13,14,15,16,17,26,22,20,21,23,24,25/E:(6,7)(8,9)(25,26)/F:18,1,2,5,8,6,7,3,4,9,19,11,10,12,13,14,15,16,17,26,22,20,21,23,25,24/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;s9;d9;s10;s14;s11;s12;d14;s15s19s20;s15s16;d16;d17;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;s25;/rC:5.6255,1.4297,0;5.8405,2.4064,0;2.7593,-2.428,0;4.1641,-1.4099,0;4.674,1.1221,0;3.3491,-3.242,0;4.754,-2.2238,0;5.0964,3.0822,0;;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;4.1374,2.7814,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;-1.2577,1.2604,0;4.9363,-3.9537,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;-1.466,2.2385,0;-2.0006,.591,0;3.3971,3.4538,0;5.9956,1.0935,0;6.3169,2.5581,0;2.2619,-2.479,0;4.3674,-.9531,0;4.5686,.6333,0;3.1439,-3.6979,0;5.2512,-2.1707,0;5.204,3.5705,0;-.2944,-.4041,0;4.5314,-4.2471,0;5.3412,-3.6603,0;5.2297,-4.3586,0;2.4186,.7837,0;2.1109,1.7352,0;1.3844,-1.2663,0;-2.4761,.7453,0;

Duplicates CHEMBL5194765

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194765.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194765.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194765.sdf

Formula	C₁₉H₁₆ClN₃O₃
MW	369.81
InChIKey	XJIPDOGAIIQRGL-ULDHRCHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	3.9167
PSA	84.22
MR	99.1255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.13968
PM7_Total_Energy_ev	-4260.11604
PM7_Electronic_Energy_ev	-32380.78181
PM7_Dipole_Debye	7.70829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	364.14
PM7_COSMO_Volue_cubic_ang	420.13
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.044447675804529
OPENEYE_Name	1-[(2-chlorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
SMILES	c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(cc3)C)Cl
Canonical_SMILES	Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccccc1Cl)C(=O)O
InChI	1/C19H16ClN3O3/c1-12-6-8-13(9-7-12)18(24)21-17-10-16(19(25)26)22-23(17)11-14-4-2-3-5-15(14)20/h2-10H,11H2,1H3,(H,21,24)(H,25,26)/f/h21,25H
InChI_3D	1S/C19H16ClN3O3/c1-12-6-8-13(9-7-12)18(24)21-17-10-16(19(25)26)22-23(17)11-14-4-2-3-5-15(14)20/h2-10H,11H2,1H3,(H,21,24)(H,25,26)
AuxInfo	1/1/N:18,1,2,5,8,6,7,3,4,9,19,11,10,12,13,14,15,16,17,26,22,20,21,23,24,25/E:(6,7)(8,9)(25,26)/F:18,1,2,5,8,6,7,3,4,9,19,11,10,12,13,14,15,16,17,26,22,20,21,23,25,24/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;s9;d9;s10;s14;s11;s12;d14;s15s19s20;s15s16;d16;d17;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;s25;/rC:5.6255,1.4297,0;5.8405,2.4064,0;2.7593,-2.428,0;4.1641,-1.4099,0;4.674,1.1221,0;3.3491,-3.242,0;4.754,-2.2238,0;5.0964,3.0822,0;;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;4.1374,2.7814,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;-1.2577,1.2604,0;4.9363,-3.9537,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;-1.466,2.2385,0;-2.0006,.591,0;3.3971,3.4538,0;5.9956,1.0935,0;6.3169,2.5581,0;2.2619,-2.479,0;4.3674,-.9531,0;4.5686,.6333,0;3.1439,-3.6979,0;5.2512,-2.1707,0;5.204,3.5705,0;-.2944,-.4041,0;4.5314,-4.2471,0;5.3412,-3.6603,0;5.2297,-4.3586,0;2.4186,.7837,0;2.1109,1.7352,0;1.3844,-1.2663,0;-2.4761,.7453,0;
Duplicates	CHEMBL5194765
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194765.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194765.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194765.sdf