CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191607_p0 (2533945)

Formula C₁₈H₁₆BrN₃O₂

MW 386.25

InChIKey CYNCTOQZBQVJCP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.1835

PSA 56.15

MR 97.3312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.24963

PM7_Total_Energy_ev -3796.80078

PM7_Electronic_Energy_ev -27470.21343

PM7_Dipole_Debye 8.23931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 355.57

PM7_COSMO_Volue_cubic_ang 398.01

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 2.8166080624187257

OPENEYE_Name 2-bromo-~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ncc(n2C)c3ccc(cc3)OC)Br

Canonical_SMILES COc1ccc(cc1)c1cnc(n1C)NC(=O)c1ccccc1Br

InChI 1/C18H16BrN3O2/c1-22-16(12-7-9-13(24-2)10-8-12)11-20-18(22)21-17(23)14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H,20,21,23)/f/h21H

InChI_3D 1S/C18H16BrN3O2/c1-22-16(12-7-9-13(24-2)10-8-12)11-20-18(22)21-17(23)14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H,20,21,23)

AuxInfo 1/1/N:17,18,1,2,5,8,3,4,6,7,9,10,12,11,13,14,16,15,24,19,21,20,22,23/E:(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;d5;s6d7;d8s11;d9s10;;s11;;;s9d15;s14s15s17;s15s16;d16;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s21;/rC:5.6539,.5292,0;5.8689,1.5059,0;-1.9986,.589,0;-1.4631,2.2392,0;4.7024,.2215,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.1247,2.1817,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;4.1657,1.8808,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-4.1211,2.1897,0;3.4254,2.5531,0;6.0241,.1931,0;6.3453,1.6577,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5971,-.2673,0;-3.3252,.5634,0;-2.522,3.0388,0;5.2322,2.67,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.3692,1.7486,0;

Duplicates CHEMBL5191607_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191607_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191607_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191607_p0.sdf

Formula	C₁₈H₁₆BrN₃O₂
MW	386.25
InChIKey	CYNCTOQZBQVJCP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.1835
PSA	56.15
MR	97.3312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.24963
PM7_Total_Energy_ev	-3796.80078
PM7_Electronic_Energy_ev	-27470.21343
PM7_Dipole_Debye	8.23931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	355.57
PM7_COSMO_Volue_cubic_ang	398.01
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	2.8166080624187257
OPENEYE_Name	2-bromo-~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ncc(n2C)c3ccc(cc3)OC)Br
Canonical_SMILES	COc1ccc(cc1)c1cnc(n1C)NC(=O)c1ccccc1Br
InChI	1/C18H16BrN3O2/c1-22-16(12-7-9-13(24-2)10-8-12)11-20-18(22)21-17(23)14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H,20,21,23)/f/h21H
InChI_3D	1S/C18H16BrN3O2/c1-22-16(12-7-9-13(24-2)10-8-12)11-20-18(22)21-17(23)14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H,20,21,23)
AuxInfo	1/1/N:17,18,1,2,5,8,3,4,6,7,9,10,12,11,13,14,16,15,24,19,21,20,22,23/E:(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;d5;s6d7;d8s11;d9s10;;s11;;;s9d15;s14s15s17;s15s16;d16;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s21;/rC:5.6539,.5292,0;5.8689,1.5059,0;-1.9986,.589,0;-1.4631,2.2392,0;4.7024,.2215,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.1247,2.1817,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;4.1657,1.8808,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-4.1211,2.1897,0;3.4254,2.5531,0;6.0241,.1931,0;6.3453,1.6577,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5971,-.2673,0;-3.3252,.5634,0;-2.522,3.0388,0;5.2322,2.67,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.3692,1.7486,0;
Duplicates	CHEMBL5191607_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191607_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191607_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191607_p0.sdf