CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195226 (2537916)

Formula C₁₄H₉Br₂N₃O

MW 395.05

InChIKey NGWTYZRCZOKYDH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

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 4.09

logP 4.30408

PSA 64.92

MR 83.5729

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.27242

PM7_Total_Energy_ev -3137.69037

PM7_Electronic_Energy_ev -20093.24936

PM7_Dipole_Debye 4.5184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 312.12

PM7_COSMO_Volue_cubic_ang 345.54

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 3.5677415027432087

OPENEYE_Name 4-cyano-~{N}'-(2,6-dibromophenyl)benzohydrazide

SMILES C(#N)c1ccc(cc1)C(=O)NNc2c(cccc2Br)Br

Canonical_SMILES N#Cc1ccc(cc1)C(=O)NNc1c(Br)cccc1Br

InChI 1/C14H9Br2N3O/c15-11-2-1-3-12(16)13(11)18-19-14(20)10-6-4-9(8-17)5-7-10/h1-7,18H,(H,19,20)/f/h19H

InChI_3D 1S/C14H9Br2N3O/c15-11-2-1-3-12(16)13(11)18-19-14(20)10-6-4-9(8-17)5-7-10/h1-7,18H,(H,19,20)

AuxInfo 1/1/N:2,7,8,3,4,5,6,1,9,10,12,13,11,14,19,20,15,16,17,18/E:(2,3)(4,5)(6,7)(11,12)(15,16)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHH/rB:;;;d3;s4;d2;s2;s1s3d4;s5d6;;s7d11;d8s11;s10;t1;s11;s14s16;d14;s12;s13;s2;s3;s4;s5;s6;s7;s8;s16;s17;/rC:6.9342,-.0204,0;-.8675,.4975,0;5.2036,-.0178,0;6.0755,1.4822,0;4.3346,.4873,0;5.2065,1.9873,0;;-.8675,1.5027,0;6.0697,.4821,0;4.3316,1.4925,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.467,1.995,0;7.7988,-.523,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;5.2028,-.5178,0;6.5096,1.7303,0;3.9015,.2373,0;5.2094,2.4873,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.5981,.9976,0;

Duplicates CHEMBL5195226

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195226.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195226.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195226.sdf

Formula	C₁₄H₉Br₂N₃O
MW	395.05
InChIKey	NGWTYZRCZOKYDH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
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	4.09
logP	4.30408
PSA	64.92
MR	83.5729
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.27242
PM7_Total_Energy_ev	-3137.69037
PM7_Electronic_Energy_ev	-20093.24936
PM7_Dipole_Debye	4.5184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	312.12
PM7_COSMO_Volue_cubic_ang	345.54
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	3.5677415027432087
OPENEYE_Name	4-cyano-~{N}'-(2,6-dibromophenyl)benzohydrazide
SMILES	C(#N)c1ccc(cc1)C(=O)NNc2c(cccc2Br)Br
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)NNc1c(Br)cccc1Br
InChI	1/C14H9Br2N3O/c15-11-2-1-3-12(16)13(11)18-19-14(20)10-6-4-9(8-17)5-7-10/h1-7,18H,(H,19,20)/f/h19H
InChI_3D	1S/C14H9Br2N3O/c15-11-2-1-3-12(16)13(11)18-19-14(20)10-6-4-9(8-17)5-7-10/h1-7,18H,(H,19,20)
AuxInfo	1/1/N:2,7,8,3,4,5,6,1,9,10,12,13,11,14,19,20,15,16,17,18/E:(2,3)(4,5)(6,7)(11,12)(15,16)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHH/rB:;;;d3;s4;d2;s2;s1s3d4;s5d6;;s7d11;d8s11;s10;t1;s11;s14s16;d14;s12;s13;s2;s3;s4;s5;s6;s7;s8;s16;s17;/rC:6.9342,-.0204,0;-.8675,.4975,0;5.2036,-.0178,0;6.0755,1.4822,0;4.3346,.4873,0;5.2065,1.9873,0;;-.8675,1.5027,0;6.0697,.4821,0;4.3316,1.4925,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.467,1.995,0;7.7988,-.523,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;5.2028,-.5178,0;6.5096,1.7303,0;3.9015,.2373,0;5.2094,2.4873,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.5981,.9976,0;
Duplicates	CHEMBL5195226
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195226.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195226.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195226.sdf