CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196978 (2539826)

Formula C₂₁H₁₆Cl₂N₄O

MW 411.29

InChIKey CBRQZMOLZDXEAJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

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 1

XLogP3 0

XLogP 5.38

logP 5.6694

PSA 59.81

MR 113.031

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.2691

PM7_Total_Energy_ev -4368.03802

PM7_Electronic_Energy_ev -34049.43069

PM7_Dipole_Debye 1.33431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 400.44

PM7_COSMO_Volue_cubic_ang 449.57

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 3.341516753415745

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

SMILES c1ccc2c(c1)ccc(n2)NC(=O)c3c(nn(c3C)c4cc(ccc4Cl)Cl)C

Canonical_SMILES Clc1ccc(c(c1)n1nc(c(c1C)C(=O)Nc1ccc2c(n1)cccc2)C)Cl

InChI 1/C21H16Cl2N4O/c1-12-20(13(2)27(26-12)18-11-15(22)8-9-16(18)23)21(28)25-19-10-7-14-5-3-4-6-17(14)24-19/h3-11H,1-2H3,(H,24,25,28)/f/h25H

InChI_3D 1S/C21H16Cl2N4O/c1-12-20(13(2)27(26-12)18-11-15(22)8-9-16(18)23)21(28)25-19-10-7-14-5-3-4-6-17(14)24-19/h3-11H,1-2H3,(H,24,25,28)

AuxInfo 1/1/N:20,21,1,2,3,5,4,6,7,8,9,16,17,10,14,15,12,13,18,11,19,27,28,22,25,23,24,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;d3s4;;d5s10;s9;s6d9;s7d13;s11;d11;s8;s11;s16;s17;s12d18;d16;s13s17s23;s18s19;d19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s25;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;9.8017,2.9819,0;9.4005,3.9036,0;3.4805,-.0073,0;8.2108,2.2895,0;1.7371,0,0;5.2275,2.9921,0;1.7414,1.0089,0;7.8097,3.2112,0;9.2048,2.1795,0;8.4025,4.0229,0;5.3386,3.9859,0;6.1408,2.5811,0;3.4848,1.0014,0;4.3588,2.4968,0;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;9.6038,1.2626,0;8.0034,4.9398,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;10.2984,2.9247,0;9.699,4.3047,0;3.9121,-.2597,0;7.9141,1.887,0;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 CHEMBL5196978

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196978.sdf

Formula	C₂₁H₁₆Cl₂N₄O
MW	411.29
InChIKey	CBRQZMOLZDXEAJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
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	1
XLogP3	0
XLogP	5.38
logP	5.6694
PSA	59.81
MR	113.031
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.2691
PM7_Total_Energy_ev	-4368.03802
PM7_Electronic_Energy_ev	-34049.43069
PM7_Dipole_Debye	1.33431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	400.44
PM7_COSMO_Volue_cubic_ang	449.57
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	3.341516753415745
OPENEYE_Name	1-(2,5-dichlorophenyl)-3,5-dimethyl-~{N}-(2-quinolyl)pyrazole-4-carboxamide
SMILES	c1ccc2c(c1)ccc(n2)NC(=O)c3c(nn(c3C)c4cc(ccc4Cl)Cl)C
Canonical_SMILES	Clc1ccc(c(c1)n1nc(c(c1C)C(=O)Nc1ccc2c(n1)cccc2)C)Cl
InChI	1/C21H16Cl2N4O/c1-12-20(13(2)27(26-12)18-11-15(22)8-9-16(18)23)21(28)25-19-10-7-14-5-3-4-6-17(14)24-19/h3-11H,1-2H3,(H,24,25,28)/f/h25H
InChI_3D	1S/C21H16Cl2N4O/c1-12-20(13(2)27(26-12)18-11-15(22)8-9-16(18)23)21(28)25-19-10-7-14-5-3-4-6-17(14)24-19/h3-11H,1-2H3,(H,24,25,28)
AuxInfo	1/1/N:20,21,1,2,3,5,4,6,7,8,9,16,17,10,14,15,12,13,18,11,19,27,28,22,25,23,24,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;d3s4;;d5s10;s9;s6d9;s7d13;s11;d11;s8;s11;s16;s17;s12d18;d16;s13s17s23;s18s19;d19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s25;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;9.8017,2.9819,0;9.4005,3.9036,0;3.4805,-.0073,0;8.2108,2.2895,0;1.7371,0,0;5.2275,2.9921,0;1.7414,1.0089,0;7.8097,3.2112,0;9.2048,2.1795,0;8.4025,4.0229,0;5.3386,3.9859,0;6.1408,2.5811,0;3.4848,1.0014,0;4.3588,2.4968,0;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;9.6038,1.2626,0;8.0034,4.9398,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;10.2984,2.9247,0;9.699,4.3047,0;3.9121,-.2597,0;7.9141,1.887,0;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	CHEMBL5196978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196978.sdf