CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189593_p0 (2531684)

Formula C₂₅H₂₃BrN₄O₂

MW 491.39

InChIKey WPRAUOOOVMNCNV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.0017

PSA 68.92

MR 130.78

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.76918

PM7_Total_Energy_ev -4938.05126

PM7_Electronic_Energy_ev -42850.2699

PM7_Dipole_Debye 9.77676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 453.57

PM7_COSMO_Volue_cubic_ang 536.35

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 2.645496183206107

OPENEYE_Name ~{N}-[5-(5-bromo-2,4-dimethyl-phenyl)-1-methyl-imidazol-2-yl]-3-[(2-oxo-1-pyridyl)methyl]benzamide

SMILES c1cc(cc(c1)Cn2ccccc2=O)C(=O)Nc3ncc(n3C)c4cc(c(cc4C)C)Br

Canonical_SMILES O=C(c1cccc(c1)Cn1ccccc1=O)Nc1ncc(n1C)c1cc(Br)c(cc1C)C

InChI 1/C25H23BrN4O2/c1-16-11-17(2)21(26)13-20(16)22-14-27-25(29(22)3)28-24(32)19-8-6-7-18(12-19)15-30-10-5-4-9-23(30)31/h4-14H,15H2,1-3H3,(H,27,28,32)/f/h28H

InChI_3D 1S/C25H23BrN4O2/c1-16-11-17(2)21(26)13-20(16)22-14-27-25(29(22)3)28-24(32)19-8-6-7-18(12-19)15-30-10-5-4-9-23(30)31/h4-14H,15H2,1-3H3,(H,27,28,32)

AuxInfo 1/1/N:22,23,24,16,18,1,3,2,17,19,6,5,4,7,25,11,12,10,9,8,13,14,20,21,15,32,26,29,27,28,30,31/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s2d5;d3s5;d6s8;s6;s4d12;d7s8;;;d16;s16;d18;s17;s9;s11;s12;;s10;s7d15;s14s15s24;s19s20s25;s15s21;d20;d21;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;/rC:.8675,5.5233,0;0,6.0208,0;.8675,4.5181,0;-6.5103,8.5038,0;-.8675,4.5181,0;-7.3263,6.6721,0;-3.6798,8.7329,0;-5.9209,7.6895,0;-.8675,5.5233,0;0,4.0104,0;-6.3319,6.7778,0;-7.9157,7.4864,0;-7.5108,8.4063,0;-4.1799,7.8669,0;-2.5966,7.5258,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.7328,6.0246,0;-5.7455,5.9678,0;-8.9101,7.3806,0;-3.7274,6.1422,0;0,3.0104,0;-2.7009,8.522,0;-3.5152,7.1195,0;0,2.0104,0;-1.7313,7.0246,0;-1.735,2.0001,0;-2.5995,5.5258,0;-8.0971,9.2163,0;1.3002,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-6.3048,8.9596,0;-1.3012,4.2694,0;-7.5298,6.2154,0;-3.8825,9.19,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-5.3404,6.261,0;-6.1505,5.6746,0;-5.4523,5.5628,0;-8.8572,6.8834,0;-8.963,7.8778,0;-9.4073,7.3277,0;-4.216,6.2483,0;-3.2387,6.0362,0;-3.8334,5.6536,0;.5,3.0104,0;-.5,3.0104,0;-1.298,7.2739,0;

Duplicates CHEMBL5189593_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p0.sdf

Formula	C₂₅H₂₃BrN₄O₂
MW	491.39
InChIKey	WPRAUOOOVMNCNV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.0017
PSA	68.92
MR	130.78
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.76918
PM7_Total_Energy_ev	-4938.05126
PM7_Electronic_Energy_ev	-42850.2699
PM7_Dipole_Debye	9.77676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	453.57
PM7_COSMO_Volue_cubic_ang	536.35
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	2.645496183206107
OPENEYE_Name	~{N}-[5-(5-bromo-2,4-dimethyl-phenyl)-1-methyl-imidazol-2-yl]-3-[(2-oxo-1-pyridyl)methyl]benzamide
SMILES	c1cc(cc(c1)Cn2ccccc2=O)C(=O)Nc3ncc(n3C)c4cc(c(cc4C)C)Br
Canonical_SMILES	O=C(c1cccc(c1)Cn1ccccc1=O)Nc1ncc(n1C)c1cc(Br)c(cc1C)C
InChI	1/C25H23BrN4O2/c1-16-11-17(2)21(26)13-20(16)22-14-27-25(29(22)3)28-24(32)19-8-6-7-18(12-19)15-30-10-5-4-9-23(30)31/h4-14H,15H2,1-3H3,(H,27,28,32)/f/h28H
InChI_3D	1S/C25H23BrN4O2/c1-16-11-17(2)21(26)13-20(16)22-14-27-25(29(22)3)28-24(32)19-8-6-7-18(12-19)15-30-10-5-4-9-23(30)31/h4-14H,15H2,1-3H3,(H,27,28,32)
AuxInfo	1/1/N:22,23,24,16,18,1,3,2,17,19,6,5,4,7,25,11,12,10,9,8,13,14,20,21,15,32,26,29,27,28,30,31/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s2d5;d3s5;d6s8;s6;s4d12;d7s8;;;d16;s16;d18;s17;s9;s11;s12;;s10;s7d15;s14s15s24;s19s20s25;s15s21;d20;d21;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;/rC:.8675,5.5233,0;0,6.0208,0;.8675,4.5181,0;-6.5103,8.5038,0;-.8675,4.5181,0;-7.3263,6.6721,0;-3.6798,8.7329,0;-5.9209,7.6895,0;-.8675,5.5233,0;0,4.0104,0;-6.3319,6.7778,0;-7.9157,7.4864,0;-7.5108,8.4063,0;-4.1799,7.8669,0;-2.5966,7.5258,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.7328,6.0246,0;-5.7455,5.9678,0;-8.9101,7.3806,0;-3.7274,6.1422,0;0,3.0104,0;-2.7009,8.522,0;-3.5152,7.1195,0;0,2.0104,0;-1.7313,7.0246,0;-1.735,2.0001,0;-2.5995,5.5258,0;-8.0971,9.2163,0;1.3002,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-6.3048,8.9596,0;-1.3012,4.2694,0;-7.5298,6.2154,0;-3.8825,9.19,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-5.3404,6.261,0;-6.1505,5.6746,0;-5.4523,5.5628,0;-8.8572,6.8834,0;-8.963,7.8778,0;-9.4073,7.3277,0;-4.216,6.2483,0;-3.2387,6.0362,0;-3.8334,5.6536,0;.5,3.0104,0;-.5,3.0104,0;-1.298,7.2739,0;
Duplicates	CHEMBL5189593_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p0.sdf