CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190124 (104216)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey DMFZPUCQOXSNME-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 0.9889

PSA 64.63

MR 56.8292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.79685

PM7_Total_Energy_ev -2893.54346

PM7_Electronic_Energy_ev -17379.69564

PM7_Dipole_Debye 5.80784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.799

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 246.11

PM7_COSMO_Volue_cubic_ang 268.93

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 9.799

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 2.884504076233668

OPENEYE_Name methyl 2-[(2-methoxybenzoyl)amino]acetate

SMILES c1ccc(c(c1)C(=O)NCC(=O)OC)OC

Canonical_SMILES COC(=O)CNC(=O)c1ccccc1OC

InChI 1/C11H13NO4/c1-15-9-6-4-3-5-8(9)11(14)12-7-10(13)16-2/h3-6H,7H2,1-2H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H13NO4/c1-15-9-6-4-3-5-8(9)11(14)12-7-10(13)16-2/h3-6H,7H2,1-2H3,(H,12,14)

AuxInfo 1/1/N:9,10,1,2,3,4,11,5,6,8,7,12,14,13,15,16/F:m/rA:29nCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8;s7s11;d7;d8;s6s9;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;-.866,3.5104,0;4.3434,5.4925,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;0,3.0104,0;3.4759,4.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.0947,5.9262,0;4.5921,5.0587,0;4.7771,5.7412,0;2.3567,3.9313,0;2.8542,3.0638,0;1.3057,3.2514,0;

Duplicates ChEBI190124

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190124.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190124.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190124.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	DMFZPUCQOXSNME-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	0.9889
PSA	64.63
MR	56.8292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.79685
PM7_Total_Energy_ev	-2893.54346
PM7_Electronic_Energy_ev	-17379.69564
PM7_Dipole_Debye	5.80784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.799
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	246.11
PM7_COSMO_Volue_cubic_ang	268.93
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	9.799
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	2.884504076233668
OPENEYE_Name	methyl 2-[(2-methoxybenzoyl)amino]acetate
SMILES	c1ccc(c(c1)C(=O)NCC(=O)OC)OC
Canonical_SMILES	COC(=O)CNC(=O)c1ccccc1OC
InChI	1/C11H13NO4/c1-15-9-6-4-3-5-8(9)11(14)12-7-10(13)16-2/h3-6H,7H2,1-2H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H13NO4/c1-15-9-6-4-3-5-8(9)11(14)12-7-10(13)16-2/h3-6H,7H2,1-2H3,(H,12,14)
AuxInfo	1/1/N:9,10,1,2,3,4,11,5,6,8,7,12,14,13,15,16/F:m/rA:29nCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8;s7s11;d7;d8;s6s9;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;-.866,3.5104,0;4.3434,5.4925,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;0,3.0104,0;3.4759,4.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.0947,5.9262,0;4.5921,5.0587,0;4.7771,5.7412,0;2.3567,3.9313,0;2.8542,3.0638,0;1.3057,3.2514,0;
Duplicates	ChEBI190124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190124.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190124.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190124.sdf