CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193526 (2536031)

Formula C₁₇H₁₀BrN₃O₃

MW 384.19

InChIKey BUAYPDYHGYGSKP-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.7571

PSA 87.99

MR 94.0499

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.10155

PM7_Total_Energy_ev -3888.58623

PM7_Electronic_Energy_ev -26525.71131

PM7_Dipole_Debye 6.1575

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -2.11

PM7_COSMO_Area_square_ang 333.84

PM7_COSMO_Volue_cubic_ang 361.22

PM7_Electron_Affinity_ev 2.11

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 6.724

PM7_Global_Hardness_ev 3.362

PM7_Global_Softness_ev 0.297441998810232

PM7_Chemical_Potential_ev -5.472

PM7_Electronigativity_ev 5.472

PM7_Back_Donation_Energy_ev -0.8405

PM7_Electrophilicity_ev 4.453120761451517

OPENEYE_Name ~{N}-(1~{H}-benzimidazol-2-yl)-6-bromo-2-oxo-chromene-3-carboxamide

SMILES c1ccc2c(c1)nc([nH]2)NC(=O)c3cc4cc(ccc4oc3=O)Br

Canonical_SMILES Brc1ccc2c(c1)cc(c(=O)o2)C(=O)Nc1nc2c([nH]1)cccc2

InChI 1/C17H10BrN3O3/c18-10-5-6-14-9(7-10)8-11(16(23)24-14)15(22)21-17-19-12-3-1-2-4-13(12)20-17/h1-8H,(H2,19,20,21,22)/f/h19,21H

InChI_3D 1S/C17H10BrN3O3/c18-10-5-6-14-9(7-10)8-11(16(23)24-14)15(22)21-17-19-12-3-1-2-4-13(12)20-17/h1-8H,(H2,19,20,21,22)

AuxInfo 1/1/N:1,2,3,4,6,5,7,14,8,12,15,9,10,11,17,16,13,24,18,19,20,22,21,23/E:(1,2)(3,4)(12,13)(19,20)/F:2,1,4,3,6,5,7,14,8,12,15,10,9,11,17,16,13,24,19,18,20,22,21,23/rA:34nCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d8;s6d7;;s8;d14;s15;s15;s9d13;s10s13;s13s17;d16;d17;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;8.8031,1.3666,0;9.2984,2.2419,0;7.7926,3.1059,0;7.2915,2.2405,0;1.736,-.0013,0;1.736,1.0058,0;7.7962,1.3691,0;8.7932,3.1115,0;3.2858,.5022,0;6.29,2.2392,0;5.7857,1.3684,0;6.2905,.497,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;5.7909,-.3692,0;4.2857,2.2343,0;7.2996,.4964,0;9.2896,3.9796,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.0545,.9343,0;9.7984,2.2448,0;7.5416,3.5384,0;6.0401,2.6722,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates CHEMBL5193526

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193526.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193526.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193526.sdf

Formula	C₁₇H₁₀BrN₃O₃
MW	384.19
InChIKey	BUAYPDYHGYGSKP-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.7571
PSA	87.99
MR	94.0499
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.10155
PM7_Total_Energy_ev	-3888.58623
PM7_Electronic_Energy_ev	-26525.71131
PM7_Dipole_Debye	6.1575
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-2.11
PM7_COSMO_Area_square_ang	333.84
PM7_COSMO_Volue_cubic_ang	361.22
PM7_Electron_Affinity_ev	2.11
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	6.724
PM7_Global_Hardness_ev	3.362
PM7_Global_Softness_ev	0.297441998810232
PM7_Chemical_Potential_ev	-5.472
PM7_Electronigativity_ev	5.472
PM7_Back_Donation_Energy_ev	-0.8405
PM7_Electrophilicity_ev	4.453120761451517
OPENEYE_Name	~{N}-(1~{H}-benzimidazol-2-yl)-6-bromo-2-oxo-chromene-3-carboxamide
SMILES	c1ccc2c(c1)nc([nH]2)NC(=O)c3cc4cc(ccc4oc3=O)Br
Canonical_SMILES	Brc1ccc2c(c1)cc(c(=O)o2)C(=O)Nc1nc2c([nH]1)cccc2
InChI	1/C17H10BrN3O3/c18-10-5-6-14-9(7-10)8-11(16(23)24-14)15(22)21-17-19-12-3-1-2-4-13(12)20-17/h1-8H,(H2,19,20,21,22)/f/h19,21H
InChI_3D	1S/C17H10BrN3O3/c18-10-5-6-14-9(7-10)8-11(16(23)24-14)15(22)21-17-19-12-3-1-2-4-13(12)20-17/h1-8H,(H2,19,20,21,22)
AuxInfo	1/1/N:1,2,3,4,6,5,7,14,8,12,15,9,10,11,17,16,13,24,18,19,20,22,21,23/E:(1,2)(3,4)(12,13)(19,20)/F:2,1,4,3,6,5,7,14,8,12,15,10,9,11,17,16,13,24,19,18,20,22,21,23/rA:34nCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d8;s6d7;;s8;d14;s15;s15;s9d13;s10s13;s13s17;d16;d17;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;8.8031,1.3666,0;9.2984,2.2419,0;7.7926,3.1059,0;7.2915,2.2405,0;1.736,-.0013,0;1.736,1.0058,0;7.7962,1.3691,0;8.7932,3.1115,0;3.2858,.5022,0;6.29,2.2392,0;5.7857,1.3684,0;6.2905,.497,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;5.7909,-.3692,0;4.2857,2.2343,0;7.2996,.4964,0;9.2896,3.9796,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.0545,.9343,0;9.7984,2.2448,0;7.5416,3.5384,0;6.0401,2.6722,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	CHEMBL5193526
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193526.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193526.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193526.sdf