CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192952 (2535401)

Formula C₁₂H₁₁ClN₂O₂

MW 250.68

InChIKey OMTQIRIWJDUYIN-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

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 1.59

logP 1.5018

PSA 65.72

MR 66.9534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.54631

PM7_Total_Energy_ev -2852.60304

PM7_Electronic_Energy_ev -16967.55811

PM7_Dipole_Debye 8.51366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 261.88

PM7_COSMO_Volue_cubic_ang 282.12

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.673237534962909

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

SMILES c1ccc(c(c1)CCc2c[nH]c(=O)c(=O)[nH]2)Cl

Canonical_SMILES Clc1ccccc1CCc1c[nH]c(=O)c(=O)[nH]1

InChI 1/C12H11ClN2O2/c13-10-4-2-1-3-8(10)5-6-9-7-14-11(16)12(17)15-9/h1-4,7H,5-6H2,(H,14,16)(H,15,17)/f/h14-15H

InChI_3D 1S/C12H11ClN2O2/c13-10-4-2-1-3-8(10)5-6-9-7-14-11(16)12(17)15-9/h1-4,7H,5-6H2,(H,14,16)(H,15,17)

AuxInfo 1/1/N:1,2,3,4,11,12,7,5,8,6,9,10,17,13,14,15,16/F:m/rA:28nCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s5;s8s11;s7s9;s8s10;d9;d10;s6;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s14;/rC:-4.3375,2.4874,0;-4.3462,3.4874,0;-3.47,1.9899,0;-3.4787,3.995,0;-2.6024,2.4976,0;-2.6023,3.5027,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-1.7392,4.0078,0;-4.769,2.2349,0;-4.7811,3.7342,0;-3.4678,1.4899,0;-3.4831,4.495,0;-.4327,-.2506,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5192952

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192952.sdf

Formula	C₁₂H₁₁ClN₂O₂
MW	250.68
InChIKey	OMTQIRIWJDUYIN-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
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	1.59
logP	1.5018
PSA	65.72
MR	66.9534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.54631
PM7_Total_Energy_ev	-2852.60304
PM7_Electronic_Energy_ev	-16967.55811
PM7_Dipole_Debye	8.51366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	261.88
PM7_COSMO_Volue_cubic_ang	282.12
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.673237534962909
OPENEYE_Name	5-[2-(2-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1ccc(c(c1)CCc2c[nH]c(=O)c(=O)[nH]2)Cl
Canonical_SMILES	Clc1ccccc1CCc1c[nH]c(=O)c(=O)[nH]1
InChI	1/C12H11ClN2O2/c13-10-4-2-1-3-8(10)5-6-9-7-14-11(16)12(17)15-9/h1-4,7H,5-6H2,(H,14,16)(H,15,17)/f/h14-15H
InChI_3D	1S/C12H11ClN2O2/c13-10-4-2-1-3-8(10)5-6-9-7-14-11(16)12(17)15-9/h1-4,7H,5-6H2,(H,14,16)(H,15,17)
AuxInfo	1/1/N:1,2,3,4,11,12,7,5,8,6,9,10,17,13,14,15,16/F:m/rA:28nCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s5;s8s11;s7s9;s8s10;d9;d10;s6;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s14;/rC:-4.3375,2.4874,0;-4.3462,3.4874,0;-3.47,1.9899,0;-3.4787,3.995,0;-2.6024,2.4976,0;-2.6023,3.5027,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-1.7392,4.0078,0;-4.769,2.2349,0;-4.7811,3.7342,0;-3.4678,1.4899,0;-3.4831,4.495,0;-.4327,-.2506,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5192952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192952.sdf