CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110782 (11667)

Formula C₁₄H₁₀Br₂N₂O₂

MW 398.05

InChIKey WYAPRDHCKLQNRU-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 7.30276

PM7_Total_Energy_ev -3261.16478

PM7_Electronic_Energy_ev -21011.74258

PM7_Dipole_Debye 2.12594

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 307.74

PM7_COSMO_Volue_cubic_ang 343.76

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.020151469855506

OPENEYE_Name 2-bromo-~{N}'-(2-bromobenzoyl)benzohydrazide

SMILES c1ccc(c(c1)C(=O)NNC(=O)c2ccccc2Br)Br

Canonical_SMILES O=C(c1ccccc1Br)NNC(=O)c1ccccc1Br

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

InChI_3D 1S/C14H10Br2N2O2/c15-11-7-3-1-5-9(11)13(19)17-18-14(20)10-6-2-4-8-12(10)16/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;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13;s14s15;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;4.3434,6.4977,0;-.8675,.4975,0;5.2109,6.0002,0;.8675,.4975,0;3.4759,6.0002,0;-.8675,1.5027,0;5.2109,4.995,0;.8675,1.5027,0;3.4759,4.995,0;0,2.0104,0;4.3434,4.4873,0;1.735,2.0001,0;2.6084,4.4976,0;1.7379,3.0001,0;2.6054,3.4976,0;2.5995,1.4976,0;1.7438,5.0001,0;0,3.0104,0;4.3434,3.4873,0;0,-.5,0;4.3434,6.9977,0;-1.3001,.2469,0;5.6435,6.2508,0;1.3001,.2469,0;3.0432,6.2508,0;-1.3012,1.7514,0;5.6446,4.7463,0;1.3057,3.2514,0;3.0377,3.2463,0;

Duplicates CHEMBL110782

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110782.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110782.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110782.sdf

Formula	C₁₄H₁₀Br₂N₂O₂
MW	398.05
InChIKey	WYAPRDHCKLQNRU-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	7.30276
PM7_Total_Energy_ev	-3261.16478
PM7_Electronic_Energy_ev	-21011.74258
PM7_Dipole_Debye	2.12594
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	307.74
PM7_COSMO_Volue_cubic_ang	343.76
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.020151469855506
OPENEYE_Name	2-bromo-~{N}'-(2-bromobenzoyl)benzohydrazide
SMILES	c1ccc(c(c1)C(=O)NNC(=O)c2ccccc2Br)Br
Canonical_SMILES	O=C(c1ccccc1Br)NNC(=O)c1ccccc1Br
InChI	1/C14H10Br2N2O2/c15-11-7-3-1-5-9(11)13(19)17-18-14(20)10-6-2-4-8-12(10)16/h1-8H,(H,17,19)(H,18,20)/f/h17-18H
InChI_3D	1S/C14H10Br2N2O2/c15-11-7-3-1-5-9(11)13(19)17-18-14(20)10-6-2-4-8-12(10)16/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;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13;s14s15;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;4.3434,6.4977,0;-.8675,.4975,0;5.2109,6.0002,0;.8675,.4975,0;3.4759,6.0002,0;-.8675,1.5027,0;5.2109,4.995,0;.8675,1.5027,0;3.4759,4.995,0;0,2.0104,0;4.3434,4.4873,0;1.735,2.0001,0;2.6084,4.4976,0;1.7379,3.0001,0;2.6054,3.4976,0;2.5995,1.4976,0;1.7438,5.0001,0;0,3.0104,0;4.3434,3.4873,0;0,-.5,0;4.3434,6.9977,0;-1.3001,.2469,0;5.6435,6.2508,0;1.3001,.2469,0;3.0432,6.2508,0;-1.3012,1.7514,0;5.6446,4.7463,0;1.3057,3.2514,0;3.0377,3.2463,0;
Duplicates	CHEMBL110782
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110782.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110782.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110782.sdf