CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192318_t0 (2534692)

Formula C₁₀H₉BrN₄O₂

MW 297.11

InChIKey VNOLFDTWCHLWKX-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 0.7614

PSA 103.77

MR 66.6895

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.81488

PM7_Total_Energy_ev -2906.668

PM7_Electronic_Energy_ev -17237.85404

PM7_Dipole_Debye 5.7834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -1.448

PM7_COSMO_Area_square_ang 258.49

PM7_COSMO_Volue_cubic_ang 271.3

PM7_Electron_Affinity_ev 1.448

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 3.587482332750034

OPENEYE_Name (2~{E})-2-(6-bromo-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetohydrazide

SMILES c1cc(cc2c1NC(=CC(=O)NN)C(=O)N2)Br

Canonical_SMILES NNC(=O)/C=c1/[nH]c2ccc(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/h1-4,13H,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/h1-4,13H,12H2,(H,14,17)(H,15,16)/b8-4+

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;w7;s9;s4s7;s5s8;;s10s13;d8;d10;s6;s1;s2;s3;s9;s11;s12;s13;s13;s14;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;4.3391,1.5024,0;2.6012,.5067,0;2.6038,-1.5046,0;5.2047,3.0027,0;5.205,2.0027,0;4.3408,-1.5036,0;3.473,2.0022,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.7725,.2525,0;2.5999,1.0067,0;2.6037,-2.0046,0;4.7717,3.2525,0;5.6377,3.2528,0;5.6381,1.7528,0;

Duplicates CHEMBL5192318_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t0.sdf

Formula	C₁₀H₉BrN₄O₂
MW	297.11
InChIKey	VNOLFDTWCHLWKX-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	0.7614
PSA	103.77
MR	66.6895
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.81488
PM7_Total_Energy_ev	-2906.668
PM7_Electronic_Energy_ev	-17237.85404
PM7_Dipole_Debye	5.7834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-1.448
PM7_COSMO_Area_square_ang	258.49
PM7_COSMO_Volue_cubic_ang	271.3
PM7_Electron_Affinity_ev	1.448
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	3.587482332750034
OPENEYE_Name	(2~{E})-2-(6-bromo-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetohydrazide
SMILES	c1cc(cc2c1NC(=CC(=O)NN)C(=O)N2)Br
Canonical_SMILES	NNC(=O)/C=c1/[nH]c2ccc(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/h1-4,13H,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/h1-4,13H,12H2,(H,14,17)(H,15,16)/b8-4+
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;w7;s9;s4s7;s5s8;;s10s13;d8;d10;s6;s1;s2;s3;s9;s11;s12;s13;s13;s14;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;4.3391,1.5024,0;2.6012,.5067,0;2.6038,-1.5046,0;5.2047,3.0027,0;5.205,2.0027,0;4.3408,-1.5036,0;3.473,2.0022,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.7725,.2525,0;2.5999,1.0067,0;2.6037,-2.0046,0;4.7717,3.2525,0;5.6377,3.2528,0;5.6381,1.7528,0;
Duplicates	CHEMBL5192318_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192318_t0.sdf