CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193539 (2536042)

Formula C₁₂H₉Br₂N₃O

MW 371.03

InChIKey TWEZJKYCHYBKQK-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

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 3.48

logP 3.8274

PSA 54.02

MR 76.6529

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.85075

PM7_Total_Energy_ev -2892.44669

PM7_Electronic_Energy_ev -18020.54761

PM7_Dipole_Debye 3.0419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 283.22

PM7_COSMO_Volue_cubic_ang 310.69

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 3.0609575423293998

OPENEYE_Name ~{N}'-(2,6-dibromophenyl)pyridine-3-carbohydrazide

SMILES c1cc(c(c(c1)Br)NNC(=O)c2cccnc2)Br

Canonical_SMILES O=C(c1cccnc1)NNc1c(Br)cccc1Br

InChI 1/C12H9Br2N3O/c13-9-4-1-5-10(14)11(9)16-17-12(18)8-3-2-6-15-7-8/h1-7,16H,(H,17,18)/f/h17H

InChI_3D 1S/C12H9Br2N3O/c13-9-4-1-5-10(14)11(9)16-17-12(18)8-3-2-6-15-7-8/h1-7,16H,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,17,18,13,14,15,16/E:(4,5)(9,10)(13,14)/F:m/E:m/rA:27nCCCCCCCCCCCCNNNOBrBrHHHHHHHHH/rB:;d2;d1;s1;s2;;s3d7;;s4d9;d5s9;s8;d6s7;s9;s12s14;d12;s10;s11;s1;s2;s3;s4;s5;s6;s7;s14;s15;/rC:6.0651,1.5003,0;-.8675,.4975,0;;5.1968,1.9965,0;6.0666,.4951,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3316,.4925,0;4.3301,1.4977,0;5.1999,-.0139,0;1.7328,-.0038,0;0,2.0104,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;3.464,1.9976,0;5.2014,-1.0139,0;6.4974,1.7516,0;-1.3001,.2469,0;0,-.5,0;5.1961,2.4965,0;6.5007,.247,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4641,-.5063,0;2.6003,.995,0;

Duplicates CHEMBL5193539

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193539.sdf

Formula	C₁₂H₉Br₂N₃O
MW	371.03
InChIKey	TWEZJKYCHYBKQK-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
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	3.48
logP	3.8274
PSA	54.02
MR	76.6529
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.85075
PM7_Total_Energy_ev	-2892.44669
PM7_Electronic_Energy_ev	-18020.54761
PM7_Dipole_Debye	3.0419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	283.22
PM7_COSMO_Volue_cubic_ang	310.69
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	3.0609575423293998
OPENEYE_Name	~{N}'-(2,6-dibromophenyl)pyridine-3-carbohydrazide
SMILES	c1cc(c(c(c1)Br)NNC(=O)c2cccnc2)Br
Canonical_SMILES	O=C(c1cccnc1)NNc1c(Br)cccc1Br
InChI	1/C12H9Br2N3O/c13-9-4-1-5-10(14)11(9)16-17-12(18)8-3-2-6-15-7-8/h1-7,16H,(H,17,18)/f/h17H
InChI_3D	1S/C12H9Br2N3O/c13-9-4-1-5-10(14)11(9)16-17-12(18)8-3-2-6-15-7-8/h1-7,16H,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,17,18,13,14,15,16/E:(4,5)(9,10)(13,14)/F:m/E:m/rA:27nCCCCCCCCCCCCNNNOBrBrHHHHHHHHH/rB:;d2;d1;s1;s2;;s3d7;;s4d9;d5s9;s8;d6s7;s9;s12s14;d12;s10;s11;s1;s2;s3;s4;s5;s6;s7;s14;s15;/rC:6.0651,1.5003,0;-.8675,.4975,0;;5.1968,1.9965,0;6.0666,.4951,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3316,.4925,0;4.3301,1.4977,0;5.1999,-.0139,0;1.7328,-.0038,0;0,2.0104,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;3.464,1.9976,0;5.2014,-1.0139,0;6.4974,1.7516,0;-1.3001,.2469,0;0,-.5,0;5.1961,2.4965,0;6.5007,.247,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4641,-.5063,0;2.6003,.995,0;
Duplicates	CHEMBL5193539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193539.sdf