CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194093 (2536664)

Formula C₂₃H₂₂N₄O

MW 370.45

InChIKey AGLNQFGGNJXIIB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.9794

PSA 59.81

MR 112.943

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.0784

PM7_Total_Energy_ev -4161.32624

PM7_Electronic_Energy_ev -34604.48931

PM7_Dipole_Debye 2.02636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 390.9

PM7_COSMO_Volue_cubic_ang 449.63

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 3.0286883814000762

OPENEYE_Name 1-(2,6-dimethylphenyl)-3,5-dimethyl-~{N}-(2-quinolyl)pyrazole-4-carboxamide

SMILES c1ccc2c(c1)ccc(n2)NC(=O)c3c(nn(c3C)c4c(cccc4C)C)C

Canonical_SMILES O=C(c1c(C)nn(c1C)c1c(C)cccc1C)Nc1ccc2c(n1)cccc2

InChI 1/C23H22N4O/c1-14-8-7-9-15(2)22(14)27-17(4)21(16(3)26-27)23(28)25-20-13-12-18-10-5-6-11-19(18)24-20/h5-13H,1-4H3,(H,24,25,28)/f/h25H

InChI_3D 1S/C23H22N4O/c1-14-8-7-9-15(2)22(14)27-17(4)21(16(3)26-27)23(28)25-20-13-12-18-10-5-6-11-19(18)24-20/h5-13H,1-4H3,(H,24,25,28)

AuxInfo 1/1/N:20,21,22,23,1,2,3,6,7,4,8,5,9,12,13,16,17,10,14,18,11,15,19,24,27,25,26,28/E:(1,2)(8,9)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3;s2;d5;d4s5;;s6;d7;d8s10;d12s13;s11;d11;s9;s11;s12;s13;s16;s17;s14d18;d16;s15s17s25;s18s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:;0,1.0089,0;10.5533,2.9078,0;.8707,-.4993,0;2.6039,-.5053,0;9.9635,2.1002,0;10.1542,3.8247,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;5.2275,2.9921,0;8.9644,2.2107,0;9.1551,3.9352,0;1.7414,1.0089,0;8.5551,3.1287,0;5.3386,3.9859,0;6.1408,2.5811,0;3.4848,1.0014,0;4.3588,2.4968,0;8.3746,1.4031,0;8.756,4.8521,0;4.5979,4.6577,0;6.4957,.8675,0;2.6125,1.5125,0;6.3173,4.1933,0;6.8157,3.3211,0;4.3535,1.4968,0;3.4955,3.0014,0;-.4326,-.2506,0;-.4338,1.2576,0;11.0503,2.8528,0;.8712,-.9993,0;2.6011,-1.0053,0;10.165,1.6426,0;10.4509,4.2272,0;.8707,2.0185,0;3.9121,-.2597,0;8.7784,1.1082,0;7.9708,1.698,0;8.0797,.9993,0;8.2976,4.6526,0;9.2145,5.0516,0;8.5565,5.3106,0;4.262,4.2873,0;4.2275,4.9936,0;4.9338,5.028,0;6.9853,.9689,0;6.006,.7661,0;6.5971,.3779,0;4.7852,1.2445,0;

Duplicates CHEMBL5194093

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194093.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194093.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194093.sdf

Formula	C₂₃H₂₂N₄O
MW	370.45
InChIKey	AGLNQFGGNJXIIB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.9794
PSA	59.81
MR	112.943
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.0784
PM7_Total_Energy_ev	-4161.32624
PM7_Electronic_Energy_ev	-34604.48931
PM7_Dipole_Debye	2.02636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	390.9
PM7_COSMO_Volue_cubic_ang	449.63
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	3.0286883814000762
OPENEYE_Name	1-(2,6-dimethylphenyl)-3,5-dimethyl-~{N}-(2-quinolyl)pyrazole-4-carboxamide
SMILES	c1ccc2c(c1)ccc(n2)NC(=O)c3c(nn(c3C)c4c(cccc4C)C)C
Canonical_SMILES	O=C(c1c(C)nn(c1C)c1c(C)cccc1C)Nc1ccc2c(n1)cccc2
InChI	1/C23H22N4O/c1-14-8-7-9-15(2)22(14)27-17(4)21(16(3)26-27)23(28)25-20-13-12-18-10-5-6-11-19(18)24-20/h5-13H,1-4H3,(H,24,25,28)/f/h25H
InChI_3D	1S/C23H22N4O/c1-14-8-7-9-15(2)22(14)27-17(4)21(16(3)26-27)23(28)25-20-13-12-18-10-5-6-11-19(18)24-20/h5-13H,1-4H3,(H,24,25,28)
AuxInfo	1/1/N:20,21,22,23,1,2,3,6,7,4,8,5,9,12,13,16,17,10,14,18,11,15,19,24,27,25,26,28/E:(1,2)(8,9)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3;s2;d5;d4s5;;s6;d7;d8s10;d12s13;s11;d11;s9;s11;s12;s13;s16;s17;s14d18;d16;s15s17s25;s18s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:;0,1.0089,0;10.5533,2.9078,0;.8707,-.4993,0;2.6039,-.5053,0;9.9635,2.1002,0;10.1542,3.8247,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;5.2275,2.9921,0;8.9644,2.2107,0;9.1551,3.9352,0;1.7414,1.0089,0;8.5551,3.1287,0;5.3386,3.9859,0;6.1408,2.5811,0;3.4848,1.0014,0;4.3588,2.4968,0;8.3746,1.4031,0;8.756,4.8521,0;4.5979,4.6577,0;6.4957,.8675,0;2.6125,1.5125,0;6.3173,4.1933,0;6.8157,3.3211,0;4.3535,1.4968,0;3.4955,3.0014,0;-.4326,-.2506,0;-.4338,1.2576,0;11.0503,2.8528,0;.8712,-.9993,0;2.6011,-1.0053,0;10.165,1.6426,0;10.4509,4.2272,0;.8707,2.0185,0;3.9121,-.2597,0;8.7784,1.1082,0;7.9708,1.698,0;8.0797,.9993,0;8.2976,4.6526,0;9.2145,5.0516,0;8.5565,5.3106,0;4.262,4.2873,0;4.2275,4.9936,0;4.9338,5.028,0;6.9853,.9689,0;6.006,.7661,0;6.5971,.3779,0;4.7852,1.2445,0;
Duplicates	CHEMBL5194093
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194093.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194093.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194093.sdf