CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190374 (104435)

Formula C₁₀H₁₁NO₅

MW 225.2

InChIKey HOZJFFMWTLPBCS-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.6061

PSA 95.86

MR 54.532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.60062

PM7_Total_Energy_ev -3039.42535

PM7_Electronic_Energy_ev -16815.438

PM7_Dipole_Debye 4.00893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 246.73

PM7_COSMO_Volue_cubic_ang 253.16

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 2.690229083195852

OPENEYE_Name 2-[(3-hydroxy-4-methoxy-benzoyl)amino]acetic acid

SMILES c1cc(c(cc1C(=O)NCC(=O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)C(=O)NCC(=O)O

InChI 1/C10H11NO5/c1-16-8-3-2-6(4-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)/f/h11,13H

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

AuxInfo 1/1/N:9,1,2,3,10,4,6,5,8,7,11,14,13,15,12,16/E:(13,14)/F:9,1,2,3,10,4,6,5,8,7,11,14,15,13,12,16/rA:27nCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s7s10;d7;d8;s6;s8;s5s9;s1;s2;s3;s9;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;-2.3886,3.3732,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;0,3.0104,0;5.1969,-.0088,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;.433,3.2604,0;5.6295,-.2594,0;

Duplicates ChEBI190374

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190374.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190374.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190374.sdf

Formula	C₁₀H₁₁NO₅
MW	225.2
InChIKey	HOZJFFMWTLPBCS-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.6061
PSA	95.86
MR	54.532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.60062
PM7_Total_Energy_ev	-3039.42535
PM7_Electronic_Energy_ev	-16815.438
PM7_Dipole_Debye	4.00893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	246.73
PM7_COSMO_Volue_cubic_ang	253.16
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	2.690229083195852
OPENEYE_Name	2-[(3-hydroxy-4-methoxy-benzoyl)amino]acetic acid
SMILES	c1cc(c(cc1C(=O)NCC(=O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)C(=O)NCC(=O)O
InChI	1/C10H11NO5/c1-16-8-3-2-6(4-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H11NO5/c1-16-8-3-2-6(4-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)
AuxInfo	1/1/N:9,1,2,3,10,4,6,5,8,7,11,14,13,15,12,16/E:(13,14)/F:9,1,2,3,10,4,6,5,8,7,11,14,15,13,12,16/rA:27nCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s7s10;d7;d8;s6;s8;s5s9;s1;s2;s3;s9;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;-2.3886,3.3732,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;4.3287,-1.5075,0;0,3.0104,0;5.1969,-.0088,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;.433,3.2604,0;5.6295,-.2594,0;
Duplicates	ChEBI190374
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190374.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190374.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190374.sdf