CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108311 (8870)

Formula C₁₄H₁₀Br₂N₂O₂

MW 398.05

InChIKey OJCDNDVAJJIWRW-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.0682

PSA 58.2

MR 82.5484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.29167

PM7_Total_Energy_ev -3261.31144

PM7_Electronic_Energy_ev -20158.36107

PM7_Dipole_Debye 0.29922

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 325.21

PM7_COSMO_Volue_cubic_ang 345.9

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -5.178

PM7_Electronigativity_ev 5.178

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 3.3273373045420698

OPENEYE_Name 4-bromo-~{N}'-(4-bromobenzoyl)benzohydrazide

SMILES c1cc(ccc1C(=O)NNC(=O)c2ccc(cc2)Br)Br

Canonical_SMILES O=C(c1ccc(cc1)Br)NNC(=O)c1ccc(cc1)Br

InChI 1/C14H10Br2N2O2/c15-11-5-1-9(2-6-11)13(19)17-18-14(20)10-3-7-12(16)8-4-10/h1-8H,(H,17,19)(H,18,20)/f/h17-18H

InChI_3D 1S/C14H10Br2N2O2/c15-11-5-1-9(2-6-11)13(19)17-18-14(20)10-3-7-12(16)8-4-10/h1-8H,(H,17,19)(H,18,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,15,16,17,18/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNOOBrBrHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s14s15;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-4.4975,0;.8646,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;.8646,-5.5027,0;;1.7321,-4,0;0,2.0104,0;1.7321,-6.0104,0;0,-1,0;1.7321,-3,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;2.5981,-2.5,0;0,3.0104,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;.4308,-5.7514,0;1.299,-1.25,0;.433,-2.75,0;

Duplicates CHEMBL108311

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108311.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108311.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108311.sdf

Formula	C₁₄H₁₀Br₂N₂O₂
MW	398.05
InChIKey	OJCDNDVAJJIWRW-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.0682
PSA	58.2
MR	82.5484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.29167
PM7_Total_Energy_ev	-3261.31144
PM7_Electronic_Energy_ev	-20158.36107
PM7_Dipole_Debye	0.29922
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	325.21
PM7_COSMO_Volue_cubic_ang	345.9
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-5.178
PM7_Electronigativity_ev	5.178
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	3.3273373045420698
OPENEYE_Name	4-bromo-~{N}'-(4-bromobenzoyl)benzohydrazide
SMILES	c1cc(ccc1C(=O)NNC(=O)c2ccc(cc2)Br)Br
Canonical_SMILES	O=C(c1ccc(cc1)Br)NNC(=O)c1ccc(cc1)Br
InChI	1/C14H10Br2N2O2/c15-11-5-1-9(2-6-11)13(19)17-18-14(20)10-3-7-12(16)8-4-10/h1-8H,(H,17,19)(H,18,20)/f/h17-18H
InChI_3D	1S/C14H10Br2N2O2/c15-11-5-1-9(2-6-11)13(19)17-18-14(20)10-3-7-12(16)8-4-10/h1-8H,(H,17,19)(H,18,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,15,16,17,18/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNOOBrBrHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s14s15;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-4.4975,0;.8646,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;.8646,-5.5027,0;;1.7321,-4,0;0,2.0104,0;1.7321,-6.0104,0;0,-1,0;1.7321,-3,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;2.5981,-2.5,0;0,3.0104,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;.4308,-5.7514,0;1.299,-1.25,0;.433,-2.75,0;
Duplicates	CHEMBL108311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108311.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108311.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108311.sdf