CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107826_t0 (8369)

Formula C₁₆H₉Cl₂N₅O₂

MW 374.19

InChIKey ANRZFCUWSFUDGX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 5.3287

PSA 91.88

MR 97.2982

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.74104

PM7_Total_Energy_ev -4137.66195

PM7_Electronic_Energy_ev -29660.83956

PM7_Dipole_Debye 6.23257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -1.862

PM7_COSMO_Area_square_ang 336.48

PM7_COSMO_Volue_cubic_ang 385.53

PM7_Electron_Affinity_ev 1.862

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -5.562

PM7_Electronigativity_ev 5.562

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 4.180519459459459

OPENEYE_Name ~{N}-(2,6-dichlorophenyl)-8-nitro-imidazo[1,5-a]quinoxalin-4-amine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)[N+](=O)[O-])Cl

Canonical_SMILES Clc1cccc(c1Nc1nc2ccc(cc2n2c1cnc2)[N](=O)O)Cl

InChI 1/C16H9Cl2N5O2/c17-10-2-1-3-11(18)15(10)21-16-14-7-19-8-22(14)13-6-9(23(24)25)4-5-12(13)20-16/h1-8H,(H,20,21)/f/h21H

InChI_3D 1S/C16H10Cl2N5O2/c17-10-2-1-3-11(18)15(10)21-16-14-7-19-8-22(14)13-6-9(23(24)25)4-5-12(13)20-16/h1-8H,(H,20,21)(H,24,25)

AuxInfo 1/1/N:1,4,5,3,2,6,7,8,12,13,14,9,10,15,11,16,24,25,17,18,20,19,21,22,23/E:(2,3)(10,11)(17,18)(24,25)/F:m/E:m/CRV:23.5/rA:34nCCCCCCCCCCCCCCCCNNNNN+O-OClClHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s6d9;;s3d6;s4d11;d5s11;d7;s15;s7d8;s9d16;s8s10s15;s11s16;s12;s21;d21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;/rC:4.3509,-3.5026,0;.8679,-.4978,0;;5.2139,-2.9973,0;3.4788,-3.0029,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;1.7371,0,0;1.7358,1.0056,0;4.3413,-1.4975,0;0,1.0056,0;5.2135,-1.9973,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8675,1.5031,0;-1.732,1.0006,0;-.8704,2.5031,0;6.0786,-1.4957,0;2.6019,-1.5007,0;4.3533,-4.0026,0;.8677,-.9978,0;-.4327,-.2506,0;5.6477,-3.2459,0;3.0473,-3.2556,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;4.7739,-.2474,0;

Duplicates CHEMBL107826_t0;CHEMBL107826_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107826_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107826_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107826_t0.sdf

Formula	C₁₆H₉Cl₂N₅O₂
MW	374.19
InChIKey	ANRZFCUWSFUDGX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	5.3287
PSA	91.88
MR	97.2982
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.74104
PM7_Total_Energy_ev	-4137.66195
PM7_Electronic_Energy_ev	-29660.83956
PM7_Dipole_Debye	6.23257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-1.862
PM7_COSMO_Area_square_ang	336.48
PM7_COSMO_Volue_cubic_ang	385.53
PM7_Electron_Affinity_ev	1.862
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-5.562
PM7_Electronigativity_ev	5.562
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	4.180519459459459
OPENEYE_Name	~{N}-(2,6-dichlorophenyl)-8-nitro-imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)[N+](=O)[O-])Cl
Canonical_SMILES	Clc1cccc(c1Nc1nc2ccc(cc2n2c1cnc2)[N](=O)O)Cl
InChI	1/C16H9Cl2N5O2/c17-10-2-1-3-11(18)15(10)21-16-14-7-19-8-22(14)13-6-9(23(24)25)4-5-12(13)20-16/h1-8H,(H,20,21)/f/h21H
InChI_3D	1S/C16H10Cl2N5O2/c17-10-2-1-3-11(18)15(10)21-16-14-7-19-8-22(14)13-6-9(23(24)25)4-5-12(13)20-16/h1-8H,(H,20,21)(H,24,25)
AuxInfo	1/1/N:1,4,5,3,2,6,7,8,12,13,14,9,10,15,11,16,24,25,17,18,20,19,21,22,23/E:(2,3)(10,11)(17,18)(24,25)/F:m/E:m/CRV:23.5/rA:34nCCCCCCCCCCCCCCCCNNNNN+O-OClClHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s6d9;;s3d6;s4d11;d5s11;d7;s15;s7d8;s9d16;s8s10s15;s11s16;s12;s21;d21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;/rC:4.3509,-3.5026,0;.8679,-.4978,0;;5.2139,-2.9973,0;3.4788,-3.0029,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;1.7371,0,0;1.7358,1.0056,0;4.3413,-1.4975,0;0,1.0056,0;5.2135,-1.9973,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8675,1.5031,0;-1.732,1.0006,0;-.8704,2.5031,0;6.0786,-1.4957,0;2.6019,-1.5007,0;4.3533,-4.0026,0;.8677,-.9978,0;-.4327,-.2506,0;5.6477,-3.2459,0;3.0473,-3.2556,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;4.7739,-.2474,0;
Duplicates	CHEMBL107826_t0;CHEMBL107826_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107826_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107826_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107826_t0.sdf