CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199170 (2542121)

Formula C₂₁H₁₇BrN₄O

MW 421.3

InChIKey UOZBAHUMDUOUGE-LQFNOIFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

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 0

XLogP3 0

XLogP 4.95

logP 5.1251

PSA 59.81

MR 110.711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.76176

PM7_Total_Energy_ev -4069.96419

PM7_Electronic_Energy_ev -31894.68302

PM7_Dipole_Debye 2.79258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 384.97

PM7_COSMO_Volue_cubic_ang 430.97

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 3.0836034833460464

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

SMILES c1ccc2c(c1)ccc(n2)NC(=O)c3c(nn(c3C)c4ccccc4Br)C

Canonical_SMILES O=C(c1c(C)nn(c1C)c1ccccc1Br)Nc1ccc2c(n1)cccc2

InChI 1/C21H17BrN4O/c1-13-20(14(2)26(25-13)18-10-6-4-8-16(18)22)21(27)24-19-12-11-15-7-3-5-9-17(15)23-19/h3-12H,1-2H3,(H,23,24,27)/f/h24H

InChI_3D 1S/C21H17BrN4O/c1-13-20(14(2)26(25-13)18-10-6-4-8-16(18)22)21(27)24-19-12-11-15-7-3-5-9-17(15)23-19/h3-12H,1-2H3,(H,23,24,27)

AuxInfo 1/1/N:20,21,1,4,2,3,5,9,7,8,6,10,16,17,11,15,13,14,18,12,19,27,22,25,23,24,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4;d6;d5s6;;d7s11;d8;d9s14;s12;d12;s10;s12;s16;s17;s13d18;d16;s14s17s23;s18s19;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s25;/rC:;0,1.0089,0;9.2048,2.1795,0;9.8017,2.9819,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;8.2108,2.2895,0;9.4005,3.9036,0;3.4805,-.0073,0;1.7371,0,0;5.2275,2.9921,0;1.7414,1.0089,0;7.8097,3.2112,0;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;8.0034,4.9398,0;-.4326,-.2506,0;-.4338,1.2576,0;9.4043,1.7211,0;10.2984,2.9247,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;7.9141,1.887,0;9.699,4.3047,0;3.9121,-.2597,0;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 CHEMBL5199170

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199170.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199170.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199170.sdf

Formula	C₂₁H₁₇BrN₄O
MW	421.3
InChIKey	UOZBAHUMDUOUGE-LQFNOIFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
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	0
XLogP3	0
XLogP	4.95
logP	5.1251
PSA	59.81
MR	110.711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.76176
PM7_Total_Energy_ev	-4069.96419
PM7_Electronic_Energy_ev	-31894.68302
PM7_Dipole_Debye	2.79258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	384.97
PM7_COSMO_Volue_cubic_ang	430.97
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	3.0836034833460464
OPENEYE_Name	1-(2-bromophenyl)-3,5-dimethyl-~{N}-(2-quinolyl)pyrazole-4-carboxamide
SMILES	c1ccc2c(c1)ccc(n2)NC(=O)c3c(nn(c3C)c4ccccc4Br)C
Canonical_SMILES	O=C(c1c(C)nn(c1C)c1ccccc1Br)Nc1ccc2c(n1)cccc2
InChI	1/C21H17BrN4O/c1-13-20(14(2)26(25-13)18-10-6-4-8-16(18)22)21(27)24-19-12-11-15-7-3-5-9-17(15)23-19/h3-12H,1-2H3,(H,23,24,27)/f/h24H
InChI_3D	1S/C21H17BrN4O/c1-13-20(14(2)26(25-13)18-10-6-4-8-16(18)22)21(27)24-19-12-11-15-7-3-5-9-17(15)23-19/h3-12H,1-2H3,(H,23,24,27)
AuxInfo	1/1/N:20,21,1,4,2,3,5,9,7,8,6,10,16,17,11,15,13,14,18,12,19,27,22,25,23,24,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4;d6;d5s6;;d7s11;d8;d9s14;s12;d12;s10;s12;s16;s17;s13d18;d16;s14s17s23;s18s19;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s25;/rC:;0,1.0089,0;9.2048,2.1795,0;9.8017,2.9819,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;8.2108,2.2895,0;9.4005,3.9036,0;3.4805,-.0073,0;1.7371,0,0;5.2275,2.9921,0;1.7414,1.0089,0;7.8097,3.2112,0;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;8.0034,4.9398,0;-.4326,-.2506,0;-.4338,1.2576,0;9.4043,1.7211,0;10.2984,2.9247,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;7.9141,1.887,0;9.699,4.3047,0;3.9121,-.2597,0;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	CHEMBL5199170
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199170.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199170.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199170.sdf