CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109150 (9809)

Formula C₂₂H₁₈BrN₃O₂

MW 436.31

InChIKey VTKCLOKBPGGQSZ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.5

logP 5.2376

PSA 70.56

MR 114.49

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.19001

PM7_Total_Energy_ev -4315.60874

PM7_Electronic_Energy_ev -31826.16595

PM7_Dipole_Debye 7.65573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 428.35

PM7_COSMO_Volue_cubic_ang 460.04

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 3.0999328376401754

OPENEYE_Name ~{N}-[(~{E})-(4-bromophenyl)methyleneamino]-3-[(4-methylbenzoyl)amino]benzamide

SMILES c1cc(cc(c1)NC(=O)c2ccc(cc2)C)C(=O)NN=Cc3ccc(cc3)Br

Canonical_SMILES Cc1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)Br

InChI 1/C22H18BrN3O2/c1-15-5-9-17(10-6-15)21(27)25-20-4-2-3-18(13-20)22(28)26-24-14-16-7-11-19(23)12-8-16/h2-14H,1H3,(H,25,27)(H,26,28)/f/h25-26H

InChI_3D 1S/C22H18BrN3O2/c1-15-5-9-17(10-6-15)21(27)25-20-4-2-3-18(13-20)22(28)26-24-14-16-7-11-19(23)12-8-16/h2-14H,1H3,(H,25,27)(H,26,28)/b24-14+

AuxInfo 1/1/N:22,1,2,9,7,8,5,6,3,4,10,11,12,19,16,13,14,15,18,17,20,21,28,23,24,25,26,27/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s1;d5;s6;;s5d6;s3d4;s2d12;s7d8;d9s12;s10d11;s13;s14;s15;s16;w19;s17s20;s21s23;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s22;s22;s22;s24;s25;/rC:-.8675,.4975,0;;-.0015,5.0079,0;1.7335,5.0079,0;6.0622,.4925,0;5.1925,-1.0088,0;-.0015,6.0131,0;1.7335,6.0131,0;-.8675,1.5027,0;6.932,-.0114,0;6.0623,-1.5127,0;.8675,1.5027,0;5.1969,-.0088,0;.866,4.5104,0;.8675,.4975,0;.866,6.5208,0;0,2.0104,0;6.9365,-1.0165,0;4.3316,.4925,0;.866,3.5104,0;1.7328,-.0038,0;.866,7.5208,0;3.4648,-.0063,0;0,3.0104,0;2.5995,.495,0;1.7321,3.0104,0;1.7313,-1.0038,0;7.8018,-1.5178,0;-1.3001,.2469,0;0,-.5,0;-.4341,4.7573,0;2.1662,4.7573,0;6.0622,.9925,0;4.7588,-1.2575,0;-.4352,6.2618,0;2.1673,6.2618,0;-1.3012,1.7514,0;7.3647,.2393,0;6.0601,-2.0127,0;1.3012,1.7514,0;4.3323,.9925,0;.366,7.5208,0;1.366,7.5208,0;.866,8.0208,0;-.433,3.2604,0;2.6003,.995,0;

Duplicates CHEMBL109150

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109150.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109150.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109150.sdf

Formula	C₂₂H₁₈BrN₃O₂
MW	436.31
InChIKey	VTKCLOKBPGGQSZ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.5
logP	5.2376
PSA	70.56
MR	114.49
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.19001
PM7_Total_Energy_ev	-4315.60874
PM7_Electronic_Energy_ev	-31826.16595
PM7_Dipole_Debye	7.65573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	428.35
PM7_COSMO_Volue_cubic_ang	460.04
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	3.0999328376401754
OPENEYE_Name	~{N}-[(~{E})-(4-bromophenyl)methyleneamino]-3-[(4-methylbenzoyl)amino]benzamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc(cc2)C)C(=O)NN=Cc3ccc(cc3)Br
Canonical_SMILES	Cc1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)Br
InChI	1/C22H18BrN3O2/c1-15-5-9-17(10-6-15)21(27)25-20-4-2-3-18(13-20)22(28)26-24-14-16-7-11-19(23)12-8-16/h2-14H,1H3,(H,25,27)(H,26,28)/f/h25-26H
InChI_3D	1S/C22H18BrN3O2/c1-15-5-9-17(10-6-15)21(27)25-20-4-2-3-18(13-20)22(28)26-24-14-16-7-11-19(23)12-8-16/h2-14H,1H3,(H,25,27)(H,26,28)/b24-14+
AuxInfo	1/1/N:22,1,2,9,7,8,5,6,3,4,10,11,12,19,16,13,14,15,18,17,20,21,28,23,24,25,26,27/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s1;d5;s6;;s5d6;s3d4;s2d12;s7d8;d9s12;s10d11;s13;s14;s15;s16;w19;s17s20;s21s23;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s22;s22;s22;s24;s25;/rC:-.8675,.4975,0;;-.0015,5.0079,0;1.7335,5.0079,0;6.0622,.4925,0;5.1925,-1.0088,0;-.0015,6.0131,0;1.7335,6.0131,0;-.8675,1.5027,0;6.932,-.0114,0;6.0623,-1.5127,0;.8675,1.5027,0;5.1969,-.0088,0;.866,4.5104,0;.8675,.4975,0;.866,6.5208,0;0,2.0104,0;6.9365,-1.0165,0;4.3316,.4925,0;.866,3.5104,0;1.7328,-.0038,0;.866,7.5208,0;3.4648,-.0063,0;0,3.0104,0;2.5995,.495,0;1.7321,3.0104,0;1.7313,-1.0038,0;7.8018,-1.5178,0;-1.3001,.2469,0;0,-.5,0;-.4341,4.7573,0;2.1662,4.7573,0;6.0622,.9925,0;4.7588,-1.2575,0;-.4352,6.2618,0;2.1673,6.2618,0;-1.3012,1.7514,0;7.3647,.2393,0;6.0601,-2.0127,0;1.3012,1.7514,0;4.3323,.9925,0;.366,7.5208,0;1.366,7.5208,0;.866,8.0208,0;-.433,3.2604,0;2.6003,.995,0;
Duplicates	CHEMBL109150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109150.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109150.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109150.sdf