CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177964 (94170)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey JORMSVKIHQJDHC-NLVQTBMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 0.9165

PSA 86.63

MR 57.4325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.81105

PM7_Total_Energy_ev -2894.77057

PM7_Electronic_Energy_ev -16412.5659

PM7_Dipole_Debye 3.78504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 255.98

PM7_COSMO_Volue_cubic_ang 266.93

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 9.195

PM7_Global_Hardness_ev 4.5975

PM7_Global_Softness_ev 0.21750951604132682

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.149375

PM7_Electrophilicity_ev 2.3886114464382815

OPENEYE_Name 2-[3-(2-hydroxyphenyl)propanoylamino]acetic acid

SMILES c1ccc(c(c1)CCC(=O)NCC(=O)O)O

Canonical_SMILES O=C(CCc1ccccc1O)NCC(=O)O

InChI 1/C11H13NO4/c13-9-4-2-1-3-8(9)5-6-10(14)12-7-11(15)16/h1-4,13H,5-7H2,(H,12,14)(H,15,16)/f/h12,15H

InChI_3D 1S/C11H13NO4/c13-9-4-2-1-3-8(9)5-6-10(14)12-7-11(15)16/h1-4,13H,5-7H2,(H,12,14)(H,15,16)

AuxInfo 1/1/N:1,2,3,4,9,10,11,5,6,7,8,12,15,13,14,16/E:(15,16)/F:1,2,3,4,9,10,11,5,6,7,8,12,15,13,16,14/rA:29nCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7s9;s8;s7s11;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;5.2079,4.9899,0;1.735,2.0001,0;2.6025,2.4976,0;4.3404,4.4925,0;3.4729,3.995,0;4.3345,2.4925,0;6.0725,4.4874,0;0,3.0104,0;5.2109,5.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;4.5892,4.0587,0;4.0917,4.9262,0;3.0407,4.2463,0;-.433,3.2604,0;5.6446,6.2386,0;

Duplicates ChEBI177964

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177964.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	JORMSVKIHQJDHC-NLVQTBMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	0.9165
PSA	86.63
MR	57.4325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.81105
PM7_Total_Energy_ev	-2894.77057
PM7_Electronic_Energy_ev	-16412.5659
PM7_Dipole_Debye	3.78504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	255.98
PM7_COSMO_Volue_cubic_ang	266.93
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	9.195
PM7_Global_Hardness_ev	4.5975
PM7_Global_Softness_ev	0.21750951604132682
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.149375
PM7_Electrophilicity_ev	2.3886114464382815
OPENEYE_Name	2-[3-(2-hydroxyphenyl)propanoylamino]acetic acid
SMILES	c1ccc(c(c1)CCC(=O)NCC(=O)O)O
Canonical_SMILES	O=C(CCc1ccccc1O)NCC(=O)O
InChI	1/C11H13NO4/c13-9-4-2-1-3-8(9)5-6-10(14)12-7-11(15)16/h1-4,13H,5-7H2,(H,12,14)(H,15,16)/f/h12,15H
InChI_3D	1S/C11H13NO4/c13-9-4-2-1-3-8(9)5-6-10(14)12-7-11(15)16/h1-4,13H,5-7H2,(H,12,14)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,9,10,11,5,6,7,8,12,15,13,14,16/E:(15,16)/F:1,2,3,4,9,10,11,5,6,7,8,12,15,13,16,14/rA:29nCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7s9;s8;s7s11;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;5.2079,4.9899,0;1.735,2.0001,0;2.6025,2.4976,0;4.3404,4.4925,0;3.4729,3.995,0;4.3345,2.4925,0;6.0725,4.4874,0;0,3.0104,0;5.2109,5.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;4.5892,4.0587,0;4.0917,4.9262,0;3.0407,4.2463,0;-.433,3.2604,0;5.6446,6.2386,0;
Duplicates	ChEBI177964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177964.sdf