CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192720 (2535143)

Formula C₁₇H₁₂BrN₃O

MW 354.21

InChIKey WLZIOTSRVFQKCB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.66

logP 4.1521

PSA 54.35

MR 90.6112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.33262

PM7_Total_Energy_ev -3324.01702

PM7_Electronic_Energy_ev -22235.20012

PM7_Dipole_Debye 5.60971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 329.8

PM7_COSMO_Volue_cubic_ang 357.8

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 3.285994513906609

OPENEYE_Name 2-bromo-~{N}-[(~{E})-2-quinolylmethyleneamino]benzamide

SMILES c1ccc2c(c1)ccc(n2)C=NNC(=O)c3ccccc3Br

Canonical_SMILES O=C(c1ccccc1Br)N/N=C/c1ccc2c(n1)cccc2

InChI 1/C17H12BrN3O/c18-15-7-3-2-6-14(15)17(22)21-19-11-13-10-9-12-5-1-4-8-16(12)20-13/h1-11H,(H,21,22)/f/h21H

InChI_3D 1S/C17H12BrN3O/c18-15-7-3-2-6-14(15)17(22)21-19-11-13-10-9-12-5-1-4-8-16(12)20-13/h1-11H,(H,21,22)/b19-11+

AuxInfo 1/1/N:1,2,4,3,5,7,9,8,6,10,16,11,15,12,14,13,17,22,19,18,20,21/F:m/rA:34nCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s4;d6;d5s6;d7;d8s11;d9s12;s10;s15;s12;s13d15;w16;s17s19;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s20;/rC:;6.9726,5.9881,0;0,1.0089,0;7.8389,5.4886,0;.8707,-.4993,0;2.6039,-.5053,0;6.1039,5.4927,0;.8707,1.5185,0;7.8365,4.4834,0;3.4805,-.0073,0;1.7371,0,0;6.1015,4.4875,0;1.7414,1.0089,0;6.9678,3.9777,0;3.4848,1.0014,0;4.3535,1.4968,0;5.2328,3.9921,0;2.6125,1.5125,0;4.3588,2.4968,0;5.2275,2.9921,0;4.3695,4.4967,0;6.9654,2.9777,0;-.4326,-.2506,0;6.9738,6.4881,0;-.4338,1.2576,0;8.2721,5.7382,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6719,5.7443,0;.8707,2.0185,0;8.2697,4.2336,0;3.9121,-.2597,0;4.7852,1.2445,0;5.6592,2.7398,0;

Duplicates CHEMBL5192720

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192720.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192720.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192720.sdf

Formula	C₁₇H₁₂BrN₃O
MW	354.21
InChIKey	WLZIOTSRVFQKCB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.66
logP	4.1521
PSA	54.35
MR	90.6112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.33262
PM7_Total_Energy_ev	-3324.01702
PM7_Electronic_Energy_ev	-22235.20012
PM7_Dipole_Debye	5.60971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	329.8
PM7_COSMO_Volue_cubic_ang	357.8
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	3.285994513906609
OPENEYE_Name	2-bromo-~{N}-[(~{E})-2-quinolylmethyleneamino]benzamide
SMILES	c1ccc2c(c1)ccc(n2)C=NNC(=O)c3ccccc3Br
Canonical_SMILES	O=C(c1ccccc1Br)N/N=C/c1ccc2c(n1)cccc2
InChI	1/C17H12BrN3O/c18-15-7-3-2-6-14(15)17(22)21-19-11-13-10-9-12-5-1-4-8-16(12)20-13/h1-11H,(H,21,22)/f/h21H
InChI_3D	1S/C17H12BrN3O/c18-15-7-3-2-6-14(15)17(22)21-19-11-13-10-9-12-5-1-4-8-16(12)20-13/h1-11H,(H,21,22)/b19-11+
AuxInfo	1/1/N:1,2,4,3,5,7,9,8,6,10,16,11,15,12,14,13,17,22,19,18,20,21/F:m/rA:34nCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s4;d6;d5s6;d7;d8s11;d9s12;s10;s15;s12;s13d15;w16;s17s19;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s20;/rC:;6.9726,5.9881,0;0,1.0089,0;7.8389,5.4886,0;.8707,-.4993,0;2.6039,-.5053,0;6.1039,5.4927,0;.8707,1.5185,0;7.8365,4.4834,0;3.4805,-.0073,0;1.7371,0,0;6.1015,4.4875,0;1.7414,1.0089,0;6.9678,3.9777,0;3.4848,1.0014,0;4.3535,1.4968,0;5.2328,3.9921,0;2.6125,1.5125,0;4.3588,2.4968,0;5.2275,2.9921,0;4.3695,4.4967,0;6.9654,2.9777,0;-.4326,-.2506,0;6.9738,6.4881,0;-.4338,1.2576,0;8.2721,5.7382,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6719,5.7443,0;.8707,2.0185,0;8.2697,4.2336,0;3.9121,-.2597,0;4.7852,1.2445,0;5.6592,2.7398,0;
Duplicates	CHEMBL5192720
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192720.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192720.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192720.sdf