CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186984 (2528868)

Formula C₁₃H₁₄N₂O₃

MW 246.27

InChIKey FVMWFEUJLVHMBJ-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.857

PSA 74.95

MR 68.4354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.49579

PM7_Total_Energy_ev -3043.92494

PM7_Electronic_Energy_ev -18459.67951

PM7_Dipole_Debye 6.96474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 278.24

PM7_COSMO_Volue_cubic_ang 293.17

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.3174321503131523

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

SMILES c1cc(ccc1CCc2c[nH]c(=O)c(=O)[nH]2)OC

Canonical_SMILES COc1ccc(cc1)CCc1c[nH]c(=O)c(=O)[nH]1

InChI 1/C13H14N2O3/c1-18-11-6-3-9(4-7-11)2-5-10-8-14-12(16)13(17)15-10/h3-4,6-8H,2,5H2,1H3,(H,14,16)(H,15,17)/f/h14-15H

InChI_3D 1S/C13H14N2O3/c1-18-11-6-3-9(4-7-11)2-5-10-8-14-12(16)13(17)15-10/h3-4,6-8H,2,5H2,1H3,(H,14,16)(H,15,17)

AuxInfo 1/1/N:11,12,1,2,13,3,4,7,5,8,6,9,10,14,15,16,17,18/E:(3,4)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;;s5;s8s12;s7s9;s8s10;d9;d10;s6s11;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-3.4655,1.9926,0;-2.6024,3.4976,0;-4.3375,2.4926,0;-3.4744,3.9977,0;-2.6024,2.4976,0;-4.3464,3.4978,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-6.0784,3.4927,0;-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;-5.2138,3.9952,0;-3.4634,1.4926,0;-2.1697,3.7482,0;-4.7691,2.2401,0;-3.4743,4.4977,0;-.4327,-.2506,0;-5.8271,3.0605,0;-6.3296,3.925,0;-6.5107,3.2415,0;-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 CHEMBL5186984

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186984.sdf

Formula	C₁₃H₁₄N₂O₃
MW	246.27
InChIKey	FVMWFEUJLVHMBJ-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.857
PSA	74.95
MR	68.4354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.49579
PM7_Total_Energy_ev	-3043.92494
PM7_Electronic_Energy_ev	-18459.67951
PM7_Dipole_Debye	6.96474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	278.24
PM7_COSMO_Volue_cubic_ang	293.17
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.3174321503131523
OPENEYE_Name	5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1cc(ccc1CCc2c[nH]c(=O)c(=O)[nH]2)OC
Canonical_SMILES	COc1ccc(cc1)CCc1c[nH]c(=O)c(=O)[nH]1
InChI	1/C13H14N2O3/c1-18-11-6-3-9(4-7-11)2-5-10-8-14-12(16)13(17)15-10/h3-4,6-8H,2,5H2,1H3,(H,14,16)(H,15,17)/f/h14-15H
InChI_3D	1S/C13H14N2O3/c1-18-11-6-3-9(4-7-11)2-5-10-8-14-12(16)13(17)15-10/h3-4,6-8H,2,5H2,1H3,(H,14,16)(H,15,17)
AuxInfo	1/1/N:11,12,1,2,13,3,4,7,5,8,6,9,10,14,15,16,17,18/E:(3,4)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;;s5;s8s12;s7s9;s8s10;d9;d10;s6s11;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-3.4655,1.9926,0;-2.6024,3.4976,0;-4.3375,2.4926,0;-3.4744,3.9977,0;-2.6024,2.4976,0;-4.3464,3.4978,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-6.0784,3.4927,0;-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;-5.2138,3.9952,0;-3.4634,1.4926,0;-2.1697,3.7482,0;-4.7691,2.2401,0;-3.4743,4.4977,0;-.4327,-.2506,0;-5.8271,3.0605,0;-6.3296,3.925,0;-6.5107,3.2415,0;-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	CHEMBL5186984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186984.sdf