CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189099 (2531133)

Formula C₁₉H₁₆ClN₃O₃

MW 369.81

InChIKey ZNMAYXBWRXGBMF-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 -36.43081

PM7_Total_Energy_ev -4260.03121

PM7_Electronic_Energy_ev -32307.39266

PM7_Dipole_Debye 7.13569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 367.94

PM7_COSMO_Volue_cubic_ang 430.88

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 3.1374112057667105

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

SMILES c1cc(cc(c1)Cl)Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1cccc(c1)Cl)C(=O)O

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

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

AuxInfo 1/1/N:18,1,4,7,5,6,2,3,8,9,19,11,12,10,13,14,15,16,17,26,22,20,21,23,24,25/E:(5,6)(7,8)(25,26)/F:18,1,4,7,5,6,2,3,8,9,19,11,12,10,13,14,15,16,17,26,22,20,21,23,25,24/E:(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s5d6;s4d8;d7s8;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:5.0908,3.0873,0;2.7593,-2.428,0;4.1641,-1.4099,0;4.1406,2.7755,0;3.3491,-3.242,0;4.754,-2.2238,0;5.8378,2.4148,0;4.6769,1.1254,0;;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;5.6347,1.4304,0;-.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;6.3779,.7613,0;5.194,3.5766,0;2.2619,-2.479,0;4.3674,-.9531,0;3.769,3.1101,0;3.1439,-3.6979,0;5.2512,-2.1707,0;6.3129,2.5707,0;4.5716,.6366,0;-.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 CHEMBL5189099

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189099.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189099.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189099.sdf

Formula	C₁₉H₁₆ClN₃O₃
MW	369.81
InChIKey	ZNMAYXBWRXGBMF-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	-36.43081
PM7_Total_Energy_ev	-4260.03121
PM7_Electronic_Energy_ev	-32307.39266
PM7_Dipole_Debye	7.13569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	367.94
PM7_COSMO_Volue_cubic_ang	430.88
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	3.1374112057667105
OPENEYE_Name	1-[(3-chlorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
SMILES	c1cc(cc(c1)Cl)Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1cccc(c1)Cl)C(=O)O
InChI	1/C19H16ClN3O3/c1-12-5-7-14(8-6-12)18(24)21-17-10-16(19(25)26)22-23(17)11-13-3-2-4-15(20)9-13/h2-10H,11H2,1H3,(H,21,24)(H,25,26)/f/h21,25H
InChI_3D	1S/C19H16ClN3O3/c1-12-5-7-14(8-6-12)18(24)21-17-10-16(19(25)26)22-23(17)11-13-3-2-4-15(20)9-13/h2-10H,11H2,1H3,(H,21,24)(H,25,26)
AuxInfo	1/1/N:18,1,4,7,5,6,2,3,8,9,19,11,12,10,13,14,15,16,17,26,22,20,21,23,24,25/E:(5,6)(7,8)(25,26)/F:18,1,4,7,5,6,2,3,8,9,19,11,12,10,13,14,15,16,17,26,22,20,21,23,25,24/E:(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s5d6;s4d8;d7s8;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:5.0908,3.0873,0;2.7593,-2.428,0;4.1641,-1.4099,0;4.1406,2.7755,0;3.3491,-3.242,0;4.754,-2.2238,0;5.8378,2.4148,0;4.6769,1.1254,0;;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;5.6347,1.4304,0;-.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;6.3779,.7613,0;5.194,3.5766,0;2.2619,-2.479,0;4.3674,-.9531,0;3.769,3.1101,0;3.1439,-3.6979,0;5.2512,-2.1707,0;6.3129,2.5707,0;4.5716,.6366,0;-.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	CHEMBL5189099
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189099.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189099.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189099.sdf