CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198978 (2541930)

Formula C₁₃H₁₄N₂O₅

MW 278.26

InChIKey KVXTYAQXKRUFGB-OENXLSQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.6276

PSA 101.51

MR 70.658

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.92766

PM7_Total_Energy_ev -3633.6283

PM7_Electronic_Energy_ev -22782.04948

PM7_Dipole_Debye 3.16133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 295.27

PM7_COSMO_Volue_cubic_ang 311.85

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 3.443875556104795

OPENEYE_Name 4-(5,6-dimethoxy-1~{H}-benzimidazol-2-yl)-4-oxo-butanoic acid

SMILES c1c2c(cc(c1OC)OC)[nH]c(n2)C(=O)CCC(=O)O

Canonical_SMILES COc1cc2[nH]c(nc2cc1OC)C(=O)CCC(=O)O

InChI 1/C13H14N2O5/c1-19-10-5-7-8(6-11(10)20-2)15-13(14-7)9(16)3-4-12(17)18/h5-6H,3-4H2,1-2H3,(H,14,15)(H,17,18)/f/h14,17H

InChI_3D 1S/C13H14N2O5/c1-19-10-5-7-8(6-11(10)20-2)15-13(14-7)9(16)3-4-12(17)18/h5-6H,3-4H2,1-2H3,(H,14,15)(H,17,18)

AuxInfo 1/1/N:10,11,12,13,1,2,3,4,8,5,6,9,7,14,15,16,17,18,19,20/E:(1,2)(5,6)(7,8)(10,11)(14,15)(17,18)(19,20)/F:11,10,12,13,2,1,4,3,8,6,5,9,7,15,14,16,18,17,20,19/rA:34nCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;;;;s8;s9s12;s3d7;s4s7;d8;d9;s9;s5s10;s6s11;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s18;/rC:.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;5.7856,3.1004,0;-.8639,-1.5012,0;-1.732,1.0008,0;4.7857,1.3683,0;5.2857,2.2344,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7859,-.3637,0;6.7856,3.1005,0;5.2856,3.9664,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;4.3527,1.6183,0;5.2188,1.1183,0;5.7187,1.9844,0;4.8527,2.4843,0;2.8483,1.7923,0;5.5356,4.3994,0;

Duplicates CHEMBL5198978

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198978.sdf

Formula	C₁₃H₁₄N₂O₅
MW	278.26
InChIKey	KVXTYAQXKRUFGB-OENXLSQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.6276
PSA	101.51
MR	70.658
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.92766
PM7_Total_Energy_ev	-3633.6283
PM7_Electronic_Energy_ev	-22782.04948
PM7_Dipole_Debye	3.16133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	295.27
PM7_COSMO_Volue_cubic_ang	311.85
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	3.443875556104795
OPENEYE_Name	4-(5,6-dimethoxy-1~{H}-benzimidazol-2-yl)-4-oxo-butanoic acid
SMILES	c1c2c(cc(c1OC)OC)[nH]c(n2)C(=O)CCC(=O)O
Canonical_SMILES	COc1cc2[nH]c(nc2cc1OC)C(=O)CCC(=O)O
InChI	1/C13H14N2O5/c1-19-10-5-7-8(6-11(10)20-2)15-13(14-7)9(16)3-4-12(17)18/h5-6H,3-4H2,1-2H3,(H,14,15)(H,17,18)/f/h14,17H
InChI_3D	1S/C13H14N2O5/c1-19-10-5-7-8(6-11(10)20-2)15-13(14-7)9(16)3-4-12(17)18/h5-6H,3-4H2,1-2H3,(H,14,15)(H,17,18)
AuxInfo	1/1/N:10,11,12,13,1,2,3,4,8,5,6,9,7,14,15,16,17,18,19,20/E:(1,2)(5,6)(7,8)(10,11)(14,15)(17,18)(19,20)/F:11,10,12,13,2,1,4,3,8,6,5,9,7,15,14,16,18,17,20,19/rA:34nCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;;;;s8;s9s12;s3d7;s4s7;d8;d9;s9;s5s10;s6s11;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s18;/rC:.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;5.7856,3.1004,0;-.8639,-1.5012,0;-1.732,1.0008,0;4.7857,1.3683,0;5.2857,2.2344,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7859,-.3637,0;6.7856,3.1005,0;5.2856,3.9664,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;4.3527,1.6183,0;5.2188,1.1183,0;5.7187,1.9844,0;4.8527,2.4843,0;2.8483,1.7923,0;5.5356,4.3994,0;
Duplicates	CHEMBL5198978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198978.sdf