CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199522_t1 (2542496)

Formula C₁₅H₉BrClN₃O₃

MW 394.61

InChIKey UUDWRNGTHMPUBB-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.9191

PSA 98.04

MR 90.3432

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.77284

PM7_Total_Energy_ev -3895.19921

PM7_Electronic_Energy_ev -25918.46871

PM7_Dipole_Debye 8.31044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.637

PM7_COSMO_Area_square_ang 334.2

PM7_COSMO_Volue_cubic_ang 363.26

PM7_Electron_Affinity_ev 1.637

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 3.8849215058730366

OPENEYE_Name (~{N}~{E})-5-bromo-~{N}-[(5-chloro-2-hydroxy-1~{H}-indol-3-yl)imino]-2-hydroxy-benzamide

SMILES c1cc(cc2c1[nH]c(c2N=NC(=O)c3cc(ccc3O)Br)O)Cl

Canonical_SMILES Brc1ccc(c(c1)C(=O)/N=N/c1c(O)[nH]c2c1cc(Cl)cc2)O

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/h1-6,18,21,23H

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/h1-6,18,21,23H/b20-19+

AuxInfo 1/0/N:4,3,1,2,6,5,12,11,7,8,9,10,13,15,14,23,22,17,16,18,21,20,19/rA:32nCCCCCCCCCCCCCCCNNNOOOClBrHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;d13;s8;s13;s9s14;s15w16;s14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s19;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;4.5358,.9354,0;3.5935,-4.4869,0;

Duplicates CHEMBL5199522_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t1.sdf

Formula	C₁₅H₉BrClN₃O₃
MW	394.61
InChIKey	UUDWRNGTHMPUBB-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.9191
PSA	98.04
MR	90.3432
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.77284
PM7_Total_Energy_ev	-3895.19921
PM7_Electronic_Energy_ev	-25918.46871
PM7_Dipole_Debye	8.31044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.637
PM7_COSMO_Area_square_ang	334.2
PM7_COSMO_Volue_cubic_ang	363.26
PM7_Electron_Affinity_ev	1.637
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	3.8849215058730366
OPENEYE_Name	(~{N}~{E})-5-bromo-~{N}-[(5-chloro-2-hydroxy-1~{H}-indol-3-yl)imino]-2-hydroxy-benzamide
SMILES	c1cc(cc2c1[nH]c(c2N=NC(=O)c3cc(ccc3O)Br)O)Cl
Canonical_SMILES	Brc1ccc(c(c1)C(=O)/N=N/c1c(O)[nH]c2c1cc(Cl)cc2)O
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/h1-6,18,21,23H
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/h1-6,18,21,23H/b20-19+
AuxInfo	1/0/N:4,3,1,2,6,5,12,11,7,8,9,10,13,15,14,23,22,17,16,18,21,20,19/rA:32nCCCCCCCCCCCCCCCNNNOOOClBrHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;d13;s8;s13;s9s14;s15w16;s14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s19;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;4.5358,.9354,0;3.5935,-4.4869,0;
Duplicates	CHEMBL5199522_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199522_t1.sdf