CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199522_t0 (2542495)

Formula C₁₅H₉BrClN₃O₃

MW 394.61

InChIKey WAOSPHRCFBQHLA-CMLSCEPHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 3.4232

PSA 90.79

MR 92.6699

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.91284

PM7_Total_Energy_ev -3896.56158

PM7_Electronic_Energy_ev -25888.12588

PM7_Dipole_Debye 4.889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -1.711

PM7_COSMO_Area_square_ang 333.49

PM7_COSMO_Volue_cubic_ang 361.2

PM7_Electron_Affinity_ev 1.711

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -5.571

PM7_Electronigativity_ev 5.571

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 4.020212564766839

OPENEYE_Name 5-bromo-~{N}-[(~{Z})-(5-chloro-2-oxo-indolin-3-ylidene)amino]-2-hydroxy-benzamide

SMILES c1cc(cc2c1NC(=O)C2=NNC(=O)c3cc(ccc3O)Br)Cl

Canonical_SMILES Clc1ccc2c(c1)/C(=N/NC(=O)c1cc(Br)ccc1O)/C(=O)N2

InChI 1/C15H9BrClN3O3/c16-7-1-4-12(21)10(5-7)14(22)20-19-13-9-6-8(17)2-3-11(9)18-15(13)23/h1-6,21H,(H,20,22)(H,18,19,23)/f/h18,20H

InChI_3D 1S/C15H9BrClN3O3/c16-7-1-4-12(21)10(5-7)14(22)20-19-13-9-6-8(17)2-3-11(9)18-15(13)23/h1-6,21H,(H,20,22)(H,18,19,23)

AuxInfo 1/1/N:4,3,1,2,6,5,12,11,7,8,9,10,13,15,14,23,22,17,16,18,21,20,19/F:m/rA:32nCCCCCCCCCCCCCCCNNNOOOClBrHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s13;s8;w13;s9s14;s15s16;d14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;s21;/rC:.868,1.5138,0;1.6151,-5.3985,0;0,1.0058,0;.6315,-5.1908,0;.868,-.4978,0;.9899,-3.4933,0;1.736,-.0012,0;1.9734,-3.7009,0;1.736,1.0058,0;2.281,-4.6524,0;;.314,-4.2372,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;3.2594,-4.859,0;-.8653,-.5013,0;-.6645,-4.0306,0;.868,2.0138,0;1.7709,-5.8735,0;-.4337,1.2545,0;.2986,-5.5639,0;.8677,-.9978,0;.8361,-3.0175,0;2.8483,1.7924,0;1.8445,-1.9027,0;3.5935,-4.4869,0;

Duplicates CHEMBL5199522_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t0.sdf

Formula	C₁₅H₉BrClN₃O₃
MW	394.61
InChIKey	WAOSPHRCFBQHLA-CMLSCEPHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	3.4232
PSA	90.79
MR	92.6699
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.91284
PM7_Total_Energy_ev	-3896.56158
PM7_Electronic_Energy_ev	-25888.12588
PM7_Dipole_Debye	4.889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-1.711
PM7_COSMO_Area_square_ang	333.49
PM7_COSMO_Volue_cubic_ang	361.2
PM7_Electron_Affinity_ev	1.711
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-5.571
PM7_Electronigativity_ev	5.571
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	4.020212564766839
OPENEYE_Name	5-bromo-~{N}-[(~{Z})-(5-chloro-2-oxo-indolin-3-ylidene)amino]-2-hydroxy-benzamide
SMILES	c1cc(cc2c1NC(=O)C2=NNC(=O)c3cc(ccc3O)Br)Cl
Canonical_SMILES	Clc1ccc2c(c1)/C(=N/NC(=O)c1cc(Br)ccc1O)/C(=O)N2
InChI	1/C15H9BrClN3O3/c16-7-1-4-12(21)10(5-7)14(22)20-19-13-9-6-8(17)2-3-11(9)18-15(13)23/h1-6,21H,(H,20,22)(H,18,19,23)/f/h18,20H
InChI_3D	1S/C15H9BrClN3O3/c16-7-1-4-12(21)10(5-7)14(22)20-19-13-9-6-8(17)2-3-11(9)18-15(13)23/h1-6,21H,(H,20,22)(H,18,19,23)
AuxInfo	1/1/N:4,3,1,2,6,5,12,11,7,8,9,10,13,15,14,23,22,17,16,18,21,20,19/F:m/rA:32nCCCCCCCCCCCCCCCNNNOOOClBrHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s13;s8;w13;s9s14;s15s16;d14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s18;s21;/rC:.868,1.5138,0;1.6151,-5.3985,0;0,1.0058,0;.6315,-5.1908,0;.868,-.4978,0;.9899,-3.4933,0;1.736,-.0012,0;1.9734,-3.7009,0;1.736,1.0058,0;2.281,-4.6524,0;;.314,-4.2372,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;3.2594,-4.859,0;-.8653,-.5013,0;-.6645,-4.0306,0;.868,2.0138,0;1.7709,-5.8735,0;-.4337,1.2545,0;.2986,-5.5639,0;.8677,-.9978,0;.8361,-3.0175,0;2.8483,1.7924,0;1.8445,-1.9027,0;3.5935,-4.4869,0;
Duplicates	CHEMBL5199522_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t0.sdf