CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191030 (2533304)

Formula C₁₁H₉ClN₂O₂

MW 236.66

InChIKey DKFSXGGRSOGGMW-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

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 1.51

logP 1.3074

PSA 65.72

MR 62.1464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.10706

PM7_Total_Energy_ev -2702.54296

PM7_Electronic_Energy_ev -15420.25951

PM7_Dipole_Debye 6.8343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 247.74

PM7_COSMO_Volue_cubic_ang 261.18

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.7888215590742997

OPENEYE_Name 5-[(4-chlorophenyl)methyl]-1,4-dihydropyrazine-2,3-dione

SMILES c1cc(ccc1Cc2c[nH]c(=O)c(=O)[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)Cc1c[nH]c(=O)c(=O)[nH]1

InChI 1/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-13-10(15)11(16)14-9/h1-4,6H,5H2,(H,13,15)(H,14,16)/f/h13-14H

InChI_3D 1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-13-10(15)11(16)14-9/h1-4,6H,5H2,(H,13,15)(H,14,16)

AuxInfo 1/1/N:1,2,3,4,11,7,5,6,8,9,10,16,12,13,14,15/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCCCCNNOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5s8;s7s9;s8s10;d9;d10;s6;s1;s2;s3;s4;s7;s11;s11;s12;s13;/rC:-2.5981,1.4951,0;-1.7349,3.0001,0;-3.4701,1.9952,0;-2.6069,3.5002,0;-1.7349,2.0001,0;-3.4789,3.0003,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-4.3464,3.4978,0;-2.5959,.9951,0;-1.3023,3.2507,0;-3.9016,1.7426,0;-2.6069,4.0002,0;-.4327,-.2506,0;-.6187,1.9363,0;-1.1162,1.0689,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5191030

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191030.sdf

Formula	C₁₁H₉ClN₂O₂
MW	236.66
InChIKey	DKFSXGGRSOGGMW-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
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	1.51
logP	1.3074
PSA	65.72
MR	62.1464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.10706
PM7_Total_Energy_ev	-2702.54296
PM7_Electronic_Energy_ev	-15420.25951
PM7_Dipole_Debye	6.8343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	247.74
PM7_COSMO_Volue_cubic_ang	261.18
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.7888215590742997
OPENEYE_Name	5-[(4-chlorophenyl)methyl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1cc(ccc1Cc2c[nH]c(=O)c(=O)[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)Cc1c[nH]c(=O)c(=O)[nH]1
InChI	1/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-13-10(15)11(16)14-9/h1-4,6H,5H2,(H,13,15)(H,14,16)/f/h13-14H
InChI_3D	1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-13-10(15)11(16)14-9/h1-4,6H,5H2,(H,13,15)(H,14,16)
AuxInfo	1/1/N:1,2,3,4,11,7,5,6,8,9,10,16,12,13,14,15/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCCCCNNOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5s8;s7s9;s8s10;d9;d10;s6;s1;s2;s3;s4;s7;s11;s11;s12;s13;/rC:-2.5981,1.4951,0;-1.7349,3.0001,0;-3.4701,1.9952,0;-2.6069,3.5002,0;-1.7349,2.0001,0;-3.4789,3.0003,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-4.3464,3.4978,0;-2.5959,.9951,0;-1.3023,3.2507,0;-3.9016,1.7426,0;-2.6069,4.0002,0;-.4327,-.2506,0;-.6187,1.9363,0;-1.1162,1.0689,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5191030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191030.sdf