CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197208 (2540068)

Formula C₂₄H₂₄N₄O

MW 384.48

InChIKey KIOJRFVRPOFEOI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

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 1

XLogP3 0

XLogP 5.23

logP 5.486

PSA 59.81

MR 117.591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.8171

PM7_Total_Energy_ev -4311.02517

PM7_Electronic_Energy_ev -36664.38491

PM7_Dipole_Debye 2.04089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 412.14

PM7_COSMO_Volue_cubic_ang 469

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 3.0453083005207673

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

SMILES c1ccc2c(c1)ccc(n2)NC(=O)c3c(nn(c3C)c4ccccc4C(C)C)C

Canonical_SMILES O=C(c1c(C)nn(c1C)c1ccccc1C(C)C)Nc1ccc2c(n1)cccc2

InChI 1/C24H24N4O/c1-15(2)19-10-6-8-12-21(19)28-17(4)23(16(3)27-28)24(29)26-22-14-13-18-9-5-7-11-20(18)25-22/h5-15H,1-4H3,(H,25,26,29)/f/h26H

InChI_3D 1S/C24H24N4O/c1-15(2)19-10-6-8-12-21(19)28-17(4)23(16(3)27-28)24(29)26-22-14-13-18-9-5-7-11-20(18)25-22/h5-15H,1-4H3,(H,25,26,29)

AuxInfo 1/1/N:22,23,20,21,1,2,3,4,5,7,8,9,6,10,24,16,17,11,13,14,15,18,12,19,25,28,26,27,29/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s4;d6;d5s6;;d7;d8s11;d9s13;s12;d12;s10;s12;s16;s17;;;s13s22s23;s14d18;d16;s15s17s26;s18s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;/rC:;10.4594,3.3617,0;0,1.0089,0;9.8695,2.5542,0;.8707,-.4993,0;2.6039,-.5053,0;10.0603,4.2787,0;.8707,1.5185,0;8.8704,2.6647,0;3.4805,-.0073,0;1.7371,0,0;5.879,3.3637,0;9.0611,4.3891,0;1.7414,1.0089,0;8.4612,3.5827,0;5.9901,4.3574,0;6.7923,2.9526,0;3.4848,1.0014,0;4.3588,2.4968,0;5.2494,5.0292,0;6.9951,1.9734,0;9.579,5.7051,0;8.263,6.223,0;8.6621,5.3061,0;2.6125,1.5125,0;6.9688,4.5648,0;7.4672,3.6926,0;4.3535,1.4968,0;3.4955,3.0014,0;-.4326,-.2506,0;10.9564,3.3068,0;-.4338,1.2576,0;10.0711,2.0966,0;.8712,-.9993,0;2.6011,-1.0053,0;10.3569,4.6811,0;.8707,2.0185,0;8.5755,2.2609,0;3.9121,-.2597,0;4.9135,4.6588,0;4.879,5.3651,0;5.5853,5.3996,0;7.4847,2.0748,0;6.5055,1.872,0;7.0965,1.4838,0;9.3795,6.1636,0;9.7785,5.2467,0;10.0375,5.9047,0;7.8045,6.0234,0;8.7215,6.4225,0;8.0635,6.6814,0;8.2036,5.1065,0;4.7852,1.2445,0;

Duplicates CHEMBL5197208

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197208.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197208.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197208.sdf

Formula	C₂₄H₂₄N₄O
MW	384.48
InChIKey	KIOJRFVRPOFEOI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
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	1
XLogP3	0
XLogP	5.23
logP	5.486
PSA	59.81
MR	117.591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.8171
PM7_Total_Energy_ev	-4311.02517
PM7_Electronic_Energy_ev	-36664.38491
PM7_Dipole_Debye	2.04089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	412.14
PM7_COSMO_Volue_cubic_ang	469
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	3.0453083005207673
OPENEYE_Name	1-(2-isopropylphenyl)-3,5-dimethyl-~{N}-(2-quinolyl)pyrazole-4-carboxamide
SMILES	c1ccc2c(c1)ccc(n2)NC(=O)c3c(nn(c3C)c4ccccc4C(C)C)C
Canonical_SMILES	O=C(c1c(C)nn(c1C)c1ccccc1C(C)C)Nc1ccc2c(n1)cccc2
InChI	1/C24H24N4O/c1-15(2)19-10-6-8-12-21(19)28-17(4)23(16(3)27-28)24(29)26-22-14-13-18-9-5-7-11-20(18)25-22/h5-15H,1-4H3,(H,25,26,29)/f/h26H
InChI_3D	1S/C24H24N4O/c1-15(2)19-10-6-8-12-21(19)28-17(4)23(16(3)27-28)24(29)26-22-14-13-18-9-5-7-11-20(18)25-22/h5-15H,1-4H3,(H,25,26,29)
AuxInfo	1/1/N:22,23,20,21,1,2,3,4,5,7,8,9,6,10,24,16,17,11,13,14,15,18,12,19,25,28,26,27,29/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s4;d6;d5s6;;d7;d8s11;d9s13;s12;d12;s10;s12;s16;s17;;;s13s22s23;s14d18;d16;s15s17s26;s18s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;/rC:;10.4594,3.3617,0;0,1.0089,0;9.8695,2.5542,0;.8707,-.4993,0;2.6039,-.5053,0;10.0603,4.2787,0;.8707,1.5185,0;8.8704,2.6647,0;3.4805,-.0073,0;1.7371,0,0;5.879,3.3637,0;9.0611,4.3891,0;1.7414,1.0089,0;8.4612,3.5827,0;5.9901,4.3574,0;6.7923,2.9526,0;3.4848,1.0014,0;4.3588,2.4968,0;5.2494,5.0292,0;6.9951,1.9734,0;9.579,5.7051,0;8.263,6.223,0;8.6621,5.3061,0;2.6125,1.5125,0;6.9688,4.5648,0;7.4672,3.6926,0;4.3535,1.4968,0;3.4955,3.0014,0;-.4326,-.2506,0;10.9564,3.3068,0;-.4338,1.2576,0;10.0711,2.0966,0;.8712,-.9993,0;2.6011,-1.0053,0;10.3569,4.6811,0;.8707,2.0185,0;8.5755,2.2609,0;3.9121,-.2597,0;4.9135,4.6588,0;4.879,5.3651,0;5.5853,5.3996,0;7.4847,2.0748,0;6.5055,1.872,0;7.0965,1.4838,0;9.3795,6.1636,0;9.7785,5.2467,0;10.0375,5.9047,0;7.8045,6.0234,0;8.7215,6.4225,0;8.0635,6.6814,0;8.2036,5.1065,0;4.7852,1.2445,0;
Duplicates	CHEMBL5197208
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197208.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197208.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197208.sdf