CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192153 (2534518)

Formula C₂₀H₁₆N₄O₃

MW 360.37

InChIKey CMDILTPAGJKVAM-ZVNAXFNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 3.13498

PSA 108.01

MR 98.8305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.02709

PM7_Total_Energy_ev -4301.44641

PM7_Electronic_Energy_ev -32774.0919

PM7_Dipole_Debye 6.7373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 376.52

PM7_COSMO_Volue_cubic_ang 428.21

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -5.408

PM7_Electronigativity_ev 5.408

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 3.6240971499380423

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

SMILES C(#N)c1ccc(cc1)Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(cc3)C

Canonical_SMILES N#Cc1ccc(cc1)Cn1nc(cc1NC(=O)c1ccc(cc1)C)C(=O)O

InChI 1/C20H16N4O3/c1-13-2-8-16(9-3-13)19(25)22-18-10-17(20(26)27)23-24(18)12-15-6-4-14(11-21)5-7-15/h2-10H,12H2,1H3,(H,22,25)(H,26,27)/f/h22,26H

InChI_3D 1S/C20H16N4O3/c1-13-2-8-16(9-3-13)19(25)22-18-10-17(20(26)27)23-24(18)12-15-6-4-14(11-21)5-7-15/h2-10H,12H2,1H3,(H,22,25)(H,26,27)

AuxInfo 1/1/N:19,8,9,2,3,6,7,4,5,10,1,20,13,11,14,12,15,16,17,18,21,24,22,23,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:19,8,9,2,3,6,7,4,5,10,1,20,13,11,14,12,15,16,17,18,21,24,22,23,25,27,26/E:(2,3)(4,5)(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s1s2d3;s4d5;s8d9;s6d7;s10;d10;s12;s15;s13;s14;t1;d15;s16s20s22;s16s17;d17;d18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s24;s27;/rC:6.7943,2.7242,0;5.6363,1.438,0;5.1025,3.0888,0;2.7593,-2.428,0;4.1641,-1.4099,0;4.6799,1.1287,0;4.146,2.7796,0;3.3491,-3.242,0;4.754,-2.2238,0;;5.8428,2.4165,0;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;-.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;7.7457,3.0319,0;.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;6.0079,1.1035,0;5.2078,3.5776,0;2.2619,-2.479,0;4.3674,-.9531,0;4.5767,.6395,0;3.7759,3.1157,0;3.1439,-3.6979,0;5.2512,-2.1707,0;-.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 CHEMBL5192153

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192153.sdf

Formula	C₂₀H₁₆N₄O₃
MW	360.37
InChIKey	CMDILTPAGJKVAM-ZVNAXFNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	3.13498
PSA	108.01
MR	98.8305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.02709
PM7_Total_Energy_ev	-4301.44641
PM7_Electronic_Energy_ev	-32774.0919
PM7_Dipole_Debye	6.7373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	376.52
PM7_COSMO_Volue_cubic_ang	428.21
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-5.408
PM7_Electronigativity_ev	5.408
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	3.6240971499380423
OPENEYE_Name	1-[(4-cyanophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
SMILES	C(#N)c1ccc(cc1)Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(cc3)C
Canonical_SMILES	N#Cc1ccc(cc1)Cn1nc(cc1NC(=O)c1ccc(cc1)C)C(=O)O
InChI	1/C20H16N4O3/c1-13-2-8-16(9-3-13)19(25)22-18-10-17(20(26)27)23-24(18)12-15-6-4-14(11-21)5-7-15/h2-10H,12H2,1H3,(H,22,25)(H,26,27)/f/h22,26H
InChI_3D	1S/C20H16N4O3/c1-13-2-8-16(9-3-13)19(25)22-18-10-17(20(26)27)23-24(18)12-15-6-4-14(11-21)5-7-15/h2-10H,12H2,1H3,(H,22,25)(H,26,27)
AuxInfo	1/1/N:19,8,9,2,3,6,7,4,5,10,1,20,13,11,14,12,15,16,17,18,21,24,22,23,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:19,8,9,2,3,6,7,4,5,10,1,20,13,11,14,12,15,16,17,18,21,24,22,23,25,27,26/E:(2,3)(4,5)(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s1s2d3;s4d5;s8d9;s6d7;s10;d10;s12;s15;s13;s14;t1;d15;s16s20s22;s16s17;d17;d18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s24;s27;/rC:6.7943,2.7242,0;5.6363,1.438,0;5.1025,3.0888,0;2.7593,-2.428,0;4.1641,-1.4099,0;4.6799,1.1287,0;4.146,2.7796,0;3.3491,-3.242,0;4.754,-2.2238,0;;5.8428,2.4165,0;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;-.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;7.7457,3.0319,0;.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;6.0079,1.1035,0;5.2078,3.5776,0;2.2619,-2.479,0;4.3674,-.9531,0;4.5767,.6395,0;3.7759,3.1157,0;3.1439,-3.6979,0;5.2512,-2.1707,0;-.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	CHEMBL5192153
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192153.sdf