CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195242 (108404)

Formula C₁₀H₁₀NO₅

MW 224.19

InChIKey IWYWLLULIOFZAA-LEWSNWJFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 0.887

PSA 95.86

MR 55.8485

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.79121

PM7_Total_Energy_ev -3028.24105

PM7_Electronic_Energy_ev -16793.76614

PM7_Dipole_Debye 16.98218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.22

PM7_LUMO_Energy_ev 2.521

PM7_COSMO_Area_square_ang 239.98

PM7_COSMO_Volue_cubic_ang 246.79

PM7_Electron_Affinity_ev -2.521

PM7_Ionization_Energy_ev 5.22

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -1.3495

PM7_Electronigativity_ev 1.3495

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 0.23526033458209533

OPENEYE_Name 3-(2-hydroxy-4-methoxy-anilino)-3-oxo-propanoate

SMILES c1cc(cc(c1NC(=O)CC(=O)[O-])O)OC

Canonical_SMILES COc1ccc(c(c1)O)NC(=O)CC(=O)O

InChI 1/C10H11NO5/c1-16-6-2-3-7(8(12)4-6)11-9(13)5-10(14)15/h2-4,12H,5H2,1H3,(H,11,13)(H,14,15)/p-1/fC10H10NO5/h11H/q-1

InChI_3D 1S/C10H11NO5/c1-16-6-2-3-7(8(12)4-6)11-9(13)5-10(14)15/h2-4,12H,5H2,1H3,(H,11,13)(H,14,15)

AuxInfo 1/1/N:9,2,1,3,10,5,4,6,7,8,11,15,13,12,14,16/E:(14,15)/F:m/E:m/rA:26nCCCCCCCCCCNO-OOOOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s7s8;s4s7;s8;d7;d8;s6;s5s9;s1;s2;s3;s9;s9;s9;s10;s10;s11;s15;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5995,1.4976,0;-4.3345,2.4925,0;1.7313,-1.0038,0;-3.467,1.995,0;-1.735,2.0001,0;-5.1991,1.9899,0;-2.5966,.4976,0;-4.3375,3.4925,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI195242

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195242.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195242.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195242.sdf

Formula	C₁₀H₁₀NO₅
MW	224.19
InChIKey	IWYWLLULIOFZAA-LEWSNWJFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	0.887
PSA	95.86
MR	55.8485
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.79121
PM7_Total_Energy_ev	-3028.24105
PM7_Electronic_Energy_ev	-16793.76614
PM7_Dipole_Debye	16.98218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.22
PM7_LUMO_Energy_ev	2.521
PM7_COSMO_Area_square_ang	239.98
PM7_COSMO_Volue_cubic_ang	246.79
PM7_Electron_Affinity_ev	-2.521
PM7_Ionization_Energy_ev	5.22
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-1.3495
PM7_Electronigativity_ev	1.3495
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	0.23526033458209533
OPENEYE_Name	3-(2-hydroxy-4-methoxy-anilino)-3-oxo-propanoate
SMILES	c1cc(cc(c1NC(=O)CC(=O)[O-])O)OC
Canonical_SMILES	COc1ccc(c(c1)O)NC(=O)CC(=O)O
InChI	1/C10H11NO5/c1-16-6-2-3-7(8(12)4-6)11-9(13)5-10(14)15/h2-4,12H,5H2,1H3,(H,11,13)(H,14,15)/p-1/fC10H10NO5/h11H/q-1
InChI_3D	1S/C10H11NO5/c1-16-6-2-3-7(8(12)4-6)11-9(13)5-10(14)15/h2-4,12H,5H2,1H3,(H,11,13)(H,14,15)
AuxInfo	1/1/N:9,2,1,3,10,5,4,6,7,8,11,15,13,12,14,16/E:(14,15)/F:m/E:m/rA:26nCCCCCCCCCCNO-OOOOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s7s8;s4s7;s8;d7;d8;s6;s5s9;s1;s2;s3;s9;s9;s9;s10;s10;s11;s15;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5995,1.4976,0;-4.3345,2.4925,0;1.7313,-1.0038,0;-3.467,1.995,0;-1.735,2.0001,0;-5.1991,1.9899,0;-2.5966,.4976,0;-4.3375,3.4925,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI195242
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195242.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195242.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195242.sdf