CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193547_t0 (2536051)

Formula C₁₃H₈BrClN₂O₄

MW 371.57

InChIKey UWAXOECBSSHJRW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 4.4562

PSA 98.99

MR 82.6307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.63528

PM7_Total_Energy_ev -3744.5978

PM7_Electronic_Energy_ev -23304.55063

PM7_Dipole_Debye 7.24377

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev -1.635

PM7_COSMO_Area_square_ang 307.06

PM7_COSMO_Volue_cubic_ang 332.46

PM7_Electron_Affinity_ev 1.635

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -5.687

PM7_Electronigativity_ev 5.687

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 3.9908648815399803

OPENEYE_Name 4-bromo-~{N}-(2-chloro-4-nitro-phenyl)-2-hydroxy-benzamide

SMILES c1cc(cc(c1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])O)Br

Canonical_SMILES Brc1ccc(c(c1)O)C(=O)Nc1ccc(cc1Cl)[N](=O)O

InChI 1/C13H8BrClN2O4/c14-7-1-3-9(12(18)5-7)13(19)16-11-4-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)/f/h16H

InChI_3D 1S/C13H9BrClN2O4/c14-7-1-3-9(12(18)5-7)13(19)16-11-4-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)(H,20,21)

AuxInfo 1/1/N:4,3,1,2,6,5,12,9,7,11,8,10,13,21,20,14,15,19,17,16,18/E:(20,21)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCCNN+O-OOOClBrHHHHHHHH/rB:;d2;d1;;;s1;s2;s3d5;s6d7;s5d8;s4d6;s7;s8s13;s9;s15;d13;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s19;/rC:-.8675,.4975,0;-.006,-3,0;-.006,-4.0001,0;-.8675,1.5027,0;1.7291,-4.0051,0;.8675,1.5027,0;;.866,-2.5,0;.8571,-4.5051,0;.8675,.4975,0;1.738,-3,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.8527,-5.5051,0;1.7165,-6.0089,0;-.866,-1.5,0;-.0155,-6.0013,0;1.7328,-.0038,0;2.6055,-2.5026,0;0,3.0104,0;-1.3001,.2469,0;-.4386,-2.7494,0;-.4398,-4.2488,0;-1.3012,1.7514,0;2.1606,-4.2577,0;1.3012,1.7514,0;1.299,-1.25,0;2.1662,.2456,0;

Duplicates CHEMBL5193547_t0;CHEMBL5193547_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193547_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193547_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193547_t0.sdf

Formula	C₁₃H₈BrClN₂O₄
MW	371.57
InChIKey	UWAXOECBSSHJRW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	4.4562
PSA	98.99
MR	82.6307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.63528
PM7_Total_Energy_ev	-3744.5978
PM7_Electronic_Energy_ev	-23304.55063
PM7_Dipole_Debye	7.24377
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	-1.635
PM7_COSMO_Area_square_ang	307.06
PM7_COSMO_Volue_cubic_ang	332.46
PM7_Electron_Affinity_ev	1.635
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-5.687
PM7_Electronigativity_ev	5.687
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	3.9908648815399803
OPENEYE_Name	4-bromo-~{N}-(2-chloro-4-nitro-phenyl)-2-hydroxy-benzamide
SMILES	c1cc(cc(c1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])O)Br
Canonical_SMILES	Brc1ccc(c(c1)O)C(=O)Nc1ccc(cc1Cl)[N](=O)O
InChI	1/C13H8BrClN2O4/c14-7-1-3-9(12(18)5-7)13(19)16-11-4-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)/f/h16H
InChI_3D	1S/C13H9BrClN2O4/c14-7-1-3-9(12(18)5-7)13(19)16-11-4-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)(H,20,21)
AuxInfo	1/1/N:4,3,1,2,6,5,12,9,7,11,8,10,13,21,20,14,15,19,17,16,18/E:(20,21)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCCNN+O-OOOClBrHHHHHHHH/rB:;d2;d1;;;s1;s2;s3d5;s6d7;s5d8;s4d6;s7;s8s13;s9;s15;d13;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s19;/rC:-.8675,.4975,0;-.006,-3,0;-.006,-4.0001,0;-.8675,1.5027,0;1.7291,-4.0051,0;.8675,1.5027,0;;.866,-2.5,0;.8571,-4.5051,0;.8675,.4975,0;1.738,-3,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.8527,-5.5051,0;1.7165,-6.0089,0;-.866,-1.5,0;-.0155,-6.0013,0;1.7328,-.0038,0;2.6055,-2.5026,0;0,3.0104,0;-1.3001,.2469,0;-.4386,-2.7494,0;-.4398,-4.2488,0;-1.3012,1.7514,0;2.1606,-4.2577,0;1.3012,1.7514,0;1.299,-1.25,0;2.1662,.2456,0;
Duplicates	CHEMBL5193547_t0;CHEMBL5193547_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193547_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193547_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193547_t0.sdf