CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193559 (2536060)

Formula C₁₃H₁₁Br₂N₃O

MW 385.06

InChIKey OCBUBGJVQULOCI-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.5958

PSA 67.15

MR 83.2623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.47779

PM7_Total_Energy_ev -3042.75823

PM7_Electronic_Energy_ev -19650.63499

PM7_Dipole_Debye 5.05528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 301.22

PM7_COSMO_Volue_cubic_ang 334.1

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 2.670599438345673

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

SMILES c1cc(c(c(c1)Br)NNC(=O)c2ccc(cc2)N)Br

Canonical_SMILES O=C(c1ccc(cc1)N)NNc1c(Br)cccc1Br

InChI 1/C13H11Br2N3O/c14-10-2-1-3-11(15)12(10)17-18-13(19)8-4-6-9(16)7-5-8/h1-7,17H,16H2,(H,18,19)/f/h18H

InChI_3D 1S/C13H11Br2N3O/c14-10-2-1-3-11(15)12(10)17-18-13(19)8-4-6-9(16)7-5-8/h1-7,17H,16H2,(H,18,19)

AuxInfo 1/1/N:1,6,7,2,3,4,5,8,9,11,12,10,13,18,19,14,15,16,17/E:(2,3)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;;s6d10;d7s10;s8;s9;s10;s13s15;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;/rC:-.8675,.4975,0;4.3257,.4925,0;5.1977,1.9925,0;5.1948,-.0127,0;6.0667,1.4873,0;;-.8675,1.5027,0;4.3316,1.4925,0;6.0697,.4821,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.467,1.995,0;6.9342,-.0204,0;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;3.8916,.2444,0;5.1984,2.4925,0;5.1918,-.5127,0;6.4997,1.7373,0;0,-.5,0;-1.3012,1.7514,0;6.9327,-.5204,0;7.368,.2283,0;1.7365,2.5001,0;2.5981,.9976,0;

Duplicates CHEMBL5193559

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193559.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193559.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193559.sdf

Formula	C₁₃H₁₁Br₂N₃O
MW	385.06
InChIKey	OCBUBGJVQULOCI-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.5958
PSA	67.15
MR	83.2623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.47779
PM7_Total_Energy_ev	-3042.75823
PM7_Electronic_Energy_ev	-19650.63499
PM7_Dipole_Debye	5.05528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	301.22
PM7_COSMO_Volue_cubic_ang	334.1
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	2.670599438345673
OPENEYE_Name	4-amino-~{N}'-(2,6-dibromophenyl)benzohydrazide
SMILES	c1cc(c(c(c1)Br)NNC(=O)c2ccc(cc2)N)Br
Canonical_SMILES	O=C(c1ccc(cc1)N)NNc1c(Br)cccc1Br
InChI	1/C13H11Br2N3O/c14-10-2-1-3-11(15)12(10)17-18-13(19)8-4-6-9(16)7-5-8/h1-7,17H,16H2,(H,18,19)/f/h18H
InChI_3D	1S/C13H11Br2N3O/c14-10-2-1-3-11(15)12(10)17-18-13(19)8-4-6-9(16)7-5-8/h1-7,17H,16H2,(H,18,19)
AuxInfo	1/1/N:1,6,7,2,3,4,5,8,9,11,12,10,13,18,19,14,15,16,17/E:(2,3)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;;s6d10;d7s10;s8;s9;s10;s13s15;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;/rC:-.8675,.4975,0;4.3257,.4925,0;5.1977,1.9925,0;5.1948,-.0127,0;6.0667,1.4873,0;;-.8675,1.5027,0;4.3316,1.4925,0;6.0697,.4821,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.467,1.995,0;6.9342,-.0204,0;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;3.8916,.2444,0;5.1984,2.4925,0;5.1918,-.5127,0;6.4997,1.7373,0;0,-.5,0;-1.3012,1.7514,0;6.9327,-.5204,0;7.368,.2283,0;1.7365,2.5001,0;2.5981,.9976,0;
Duplicates	CHEMBL5193559
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193559.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193559.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193559.sdf