CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189593_p7 (2531685)

Formula C₂₅H₂₄BrN₄O₂

MW 492.39

InChIKey WPRAUOOOVMNCNV-LIUNSTHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 5.2159

PSA 71.82

MR 131.743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.75753

PM7_Total_Energy_ev -4945.96157

PM7_Electronic_Energy_ev -43918.2852

PM7_Dipole_Debye 7.88673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.655

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 449.64

PM7_COSMO_Volue_cubic_ang 534.3

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 11.655

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -7.74

PM7_Electronigativity_ev 7.74

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 7.651034482758621

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

SMILES c1cc(cc(c1)Cn2ccccc2=O)C(=O)Nc3[nH+]cc(n3C)c4cc(c(cc4C)C)Br

Canonical_SMILES O=C(c1cccc(c1)Cn1ccccc1=O)Nc1[nH]cc(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)/p+1/fC25H24BrN4O2/h27-28H/q+1

InChI_3D 1S/C25H24BrN4O2/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/h4-14,27H,15H2,1-3H3,(H,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:56nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOBrHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-2.3287,8.856,0;

Duplicates CHEMBL5189593_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p7.sdf

Formula	C₂₅H₂₄BrN₄O₂
MW	492.39
InChIKey	WPRAUOOOVMNCNV-LIUNSTHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	5.2159
PSA	71.82
MR	131.743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.75753
PM7_Total_Energy_ev	-4945.96157
PM7_Electronic_Energy_ev	-43918.2852
PM7_Dipole_Debye	7.88673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.655
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	449.64
PM7_COSMO_Volue_cubic_ang	534.3
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	11.655
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-7.74
PM7_Electronigativity_ev	7.74
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	7.651034482758621
OPENEYE_Name	~{N}-[5-(5-bromo-2,4-dimethyl-phenyl)-1-methyl-imidazol-3-ium-2-yl]-3-[(2-oxo-1-pyridyl)methyl]benzamide
SMILES	c1cc(cc(c1)Cn2ccccc2=O)C(=O)Nc3[nH+]cc(n3C)c4cc(c(cc4C)C)Br
Canonical_SMILES	O=C(c1cccc(c1)Cn1ccccc1=O)Nc1[nH]cc(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)/p+1/fC25H24BrN4O2/h27-28H/q+1
InChI_3D	1S/C25H24BrN4O2/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/h4-14,27H,15H2,1-3H3,(H,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:56nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOBrHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-2.3287,8.856,0;
Duplicates	CHEMBL5189593_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189593_p7.sdf