CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190539_t1 (104490)

Formula C₁₃H₁₃N₂O₄

MW 261.26

InChIKey NPSGBOHOIBMNNX-MEQHBQNKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.3326

PSA 95.83

MR 70.6055

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.02333

PM7_Total_Energy_ev -3328.35

PM7_Electronic_Energy_ev -20593.64589

PM7_Dipole_Debye 16.64555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.321

PM7_LUMO_Energy_ev 2.291

PM7_COSMO_Area_square_ang 284.15

PM7_COSMO_Volue_cubic_ang 308.97

PM7_Electron_Affinity_ev -2.291

PM7_Ionization_Energy_ev 5.321

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -1.515

PM7_Electronigativity_ev 1.515

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 0.30152719390436156

OPENEYE_Name (2~{Z})-3-(4-acetamidophenyl)-2-acetylimino-propanoate

SMILES c1cc(ccc1CC(=NC(=O)C)C(=O)[O-])NC(=O)C

Canonical_SMILES CC(=O)/N=C(C(=O)O)/Cc1ccc(cc1)NC(=O)C

InChI 1/C13H14N2O4/c1-8(16)14-11-5-3-10(4-6-11)7-12(13(18)19)15-9(2)17/h3-6H,7H2,1-2H3,(H,14,16)(H,18,19)/p-1/fC13H13N2O4/h14H/q-1

InChI_3D 1S/C13H14N2O4/c1-8(16)14-11-5-3-10(4-6-11)7-12(13(18)19)15-9(2)17/h3-6H,7H2,1-2H3,(H,14,16)(H,18,19)/b15-12-

AuxInfo 1/1/N:12,13,1,2,3,4,7,10,11,5,6,8,9,14,15,17,18,16,19/E:(3,4)(5,6)(18,19)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNOOOO-HHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;s10;s11;s6s10;w8s11;d9;d10;d11;s9;s1;s2;s3;s4;s7;s7;s12;s12;s12;s13;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;.866,-2.5,0;-.866,4.2604,0;-1.7321,-2,0;-1.7321,3.7604,0;-2.5981,-2.5,0;0,3.7604,0;-.866,-2.5,0;1.7321,-2,0;-.866,5.2604,0;-1.7321,-1,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-3.0311,-2.75,0;.433,4.0104,0;

Duplicates ChEBI190539_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t1.sdf

Formula	C₁₃H₁₃N₂O₄
MW	261.26
InChIKey	NPSGBOHOIBMNNX-MEQHBQNKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.3326
PSA	95.83
MR	70.6055
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.02333
PM7_Total_Energy_ev	-3328.35
PM7_Electronic_Energy_ev	-20593.64589
PM7_Dipole_Debye	16.64555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.321
PM7_LUMO_Energy_ev	2.291
PM7_COSMO_Area_square_ang	284.15
PM7_COSMO_Volue_cubic_ang	308.97
PM7_Electron_Affinity_ev	-2.291
PM7_Ionization_Energy_ev	5.321
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-1.515
PM7_Electronigativity_ev	1.515
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	0.30152719390436156
OPENEYE_Name	(2~{Z})-3-(4-acetamidophenyl)-2-acetylimino-propanoate
SMILES	c1cc(ccc1CC(=NC(=O)C)C(=O)[O-])NC(=O)C
Canonical_SMILES	CC(=O)/N=C(C(=O)O)/Cc1ccc(cc1)NC(=O)C
InChI	1/C13H14N2O4/c1-8(16)14-11-5-3-10(4-6-11)7-12(13(18)19)15-9(2)17/h3-6H,7H2,1-2H3,(H,14,16)(H,18,19)/p-1/fC13H13N2O4/h14H/q-1
InChI_3D	1S/C13H14N2O4/c1-8(16)14-11-5-3-10(4-6-11)7-12(13(18)19)15-9(2)17/h3-6H,7H2,1-2H3,(H,14,16)(H,18,19)/b15-12-
AuxInfo	1/1/N:12,13,1,2,3,4,7,10,11,5,6,8,9,14,15,17,18,16,19/E:(3,4)(5,6)(18,19)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNOOOO-HHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;s10;s11;s6s10;w8s11;d9;d10;d11;s9;s1;s2;s3;s4;s7;s7;s12;s12;s12;s13;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;.866,-2.5,0;-.866,4.2604,0;-1.7321,-2,0;-1.7321,3.7604,0;-2.5981,-2.5,0;0,3.7604,0;-.866,-2.5,0;1.7321,-2,0;-.866,5.2604,0;-1.7321,-1,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-3.0311,-2.75,0;.433,4.0104,0;
Duplicates	ChEBI190539_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t1.sdf