CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192318_t1 (2534693)

Formula C₁₀H₉BrN₄O₂

MW 297.11

InChIKey RSRXBVWNKGZONJ-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.3092

PSA 100.87

MR 65.5458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.55607

PM7_Total_Energy_ev -2906.97278

PM7_Electronic_Energy_ev -17418.10473

PM7_Dipole_Debye 3.96192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 259.5

PM7_COSMO_Volue_cubic_ang 276.46

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -5.6585

PM7_Electronigativity_ev 5.6585

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 4.010850839283477

OPENEYE_Name 2-(6-bromo-3-oxo-4~{H}-quinoxalin-2-yl)acetohydrazide

SMILES c1cc(cc2c1nc(c(=O)[nH]2)CC(=O)NN)Br

Canonical_SMILES NNC(=O)Cc1nc2ccc(cc2[nH]c1=O)Br

InChI 1/C10H9BrN4O2/c11-5-1-2-6-7(3-5)14-10(17)8(13-6)4-9(16)15-12/h1-3H,4,12H2,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C10H9BrN4O2/c11-5-1-2-6-7(3-5)14-10(17)8(13-6)4-9(16)15-12/h1-3H,4,12H2,(H,14,17)(H,15,16)

AuxInfo 1/1/N:2,1,3,9,6,4,5,7,10,8,17,13,11,12,14,16,15/F:m/rA:26nCCCCCCCCCCNNNNOOBrHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;s9;s4d7;s5s8;;s10s13;d8;d10;s6;s1;s2;s3;s9;s9;s12;s13;s13;s14;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;5.2067,-.998,0;2.6038,-.4989,0;2.6012,1.5124,0;6.0726,-2.4981,0;5.2066,-1.998,0;4.3394,1.5081,0;6.0728,-.4981,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.0907,-.9309,0;4.5908,-.0649,0;2.5999,2.0124,0;6.0725,-2.9981,0;6.5056,-2.2482,0;4.7736,-2.248,0;

Duplicates CHEMBL5192318_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t1.sdf

Formula	C₁₀H₉BrN₄O₂
MW	297.11
InChIKey	RSRXBVWNKGZONJ-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.3092
PSA	100.87
MR	65.5458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.55607
PM7_Total_Energy_ev	-2906.97278
PM7_Electronic_Energy_ev	-17418.10473
PM7_Dipole_Debye	3.96192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	259.5
PM7_COSMO_Volue_cubic_ang	276.46
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-5.6585
PM7_Electronigativity_ev	5.6585
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	4.010850839283477
OPENEYE_Name	2-(6-bromo-3-oxo-4~{H}-quinoxalin-2-yl)acetohydrazide
SMILES	c1cc(cc2c1nc(c(=O)[nH]2)CC(=O)NN)Br
Canonical_SMILES	NNC(=O)Cc1nc2ccc(cc2[nH]c1=O)Br
InChI	1/C10H9BrN4O2/c11-5-1-2-6-7(3-5)14-10(17)8(13-6)4-9(16)15-12/h1-3H,4,12H2,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C10H9BrN4O2/c11-5-1-2-6-7(3-5)14-10(17)8(13-6)4-9(16)15-12/h1-3H,4,12H2,(H,14,17)(H,15,16)
AuxInfo	1/1/N:2,1,3,9,6,4,5,7,10,8,17,13,11,12,14,16,15/F:m/rA:26nCCCCCCCCCCNNNNOOBrHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;s9;s4d7;s5s8;;s10s13;d8;d10;s6;s1;s2;s3;s9;s9;s12;s13;s13;s14;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;5.2067,-.998,0;2.6038,-.4989,0;2.6012,1.5124,0;6.0726,-2.4981,0;5.2066,-1.998,0;4.3394,1.5081,0;6.0728,-.4981,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.0907,-.9309,0;4.5908,-.0649,0;2.5999,2.0124,0;6.0725,-2.9981,0;6.5056,-2.2482,0;4.7736,-2.248,0;
Duplicates	CHEMBL5192318_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t1.sdf