CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190339 (104412)

Formula C₁₀H₁₁NO₅

MW 225.2

InChIKey JXJVNPKQDNFVFE-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 -0.26

logP 0.6061

PSA 95.86

MR 54.532

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.71638

PM7_Total_Energy_ev -3039.63992

PM7_Electronic_Energy_ev -16965.39073

PM7_Dipole_Debye 4.70331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 245.48

PM7_COSMO_Volue_cubic_ang 254.2

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 2.635897772386414

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

SMILES c1cc(cc(c1C(=O)NCC(=O)O)O)OC

Canonical_SMILES COc1ccc(c(c1)O)C(=O)NCC(=O)O

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

AuxInfo 1/1/N:9,2,1,3,10,5,4,6,8,7,11,14,13,15,12,16/E:(13,14)/F:9,2,1,3,10,5,4,6,8,7,11,14,15,13,12,16/rA:27nCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;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;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.3345,2.4925,0;1.7313,-1.0038,0;-3.467,1.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-4.3375,3.4925,0;0,3.0104,0;-5.1991,1.9899,0;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;-3.2183,2.4288,0;-3.7158,1.5613,0;-2.5981,.9976,0;-.433,3.2604,0;-5.6328,2.2386,0;

Duplicates ChEBI190339

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190339.sdf

Formula	C₁₀H₁₁NO₅
MW	225.2
InChIKey	JXJVNPKQDNFVFE-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	-0.26
logP	0.6061
PSA	95.86
MR	54.532
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.71638
PM7_Total_Energy_ev	-3039.63992
PM7_Electronic_Energy_ev	-16965.39073
PM7_Dipole_Debye	4.70331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	245.48
PM7_COSMO_Volue_cubic_ang	254.2
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	2.635897772386414
OPENEYE_Name	2-[(2-hydroxy-4-methoxy-benzoyl)amino]acetic acid
SMILES	c1cc(cc(c1C(=O)NCC(=O)O)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)C(=O)NCC(=O)O
InChI	1/C10H11NO5/c1-16-6-2-3-7(8(12)4-6)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/c1-16-6-2-3-7(8(12)4-6)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)
AuxInfo	1/1/N:9,2,1,3,10,5,4,6,8,7,11,14,13,15,12,16/E:(13,14)/F:9,2,1,3,10,5,4,6,8,7,11,14,15,13,12,16/rA:27nCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;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;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.3345,2.4925,0;1.7313,-1.0038,0;-3.467,1.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-4.3375,3.4925,0;0,3.0104,0;-5.1991,1.9899,0;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;-3.2183,2.4288,0;-3.7158,1.5613,0;-2.5981,.9976,0;-.433,3.2604,0;-5.6328,2.2386,0;
Duplicates	ChEBI190339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190339.sdf