CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27480 (7629)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey UTYVDVLMYQPLQB-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.8208

PSA 66.4

MR 50.6025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.9623

PM7_Total_Energy_ev -2449.42604

PM7_Electronic_Energy_ev -13478.88551

PM7_Dipole_Debye 3.44766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 220.49

PM7_COSMO_Volue_cubic_ang 234.96

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 9.72

PM7_Global_Hardness_ev 4.86

PM7_Global_Softness_ev 0.205761316872428

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.215

PM7_Electrophilicity_ev 2.5177787037037036

OPENEYE_Name 2-[(2-phenylacetyl)amino]acetic acid

SMILES c1ccc(cc1)CC(=O)NCC(=O)O

Canonical_SMILES O=C(Cc1ccccc1)NCC(=O)O

InChI 1/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,9,10,6,7,8,11,12,14,13/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;s7s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;0,7.0104,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.299,4.2604,0;-1.7321,7.5104,0;

Duplicates ChEBI27480

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27480.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27480.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27480.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	UTYVDVLMYQPLQB-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.8208
PSA	66.4
MR	50.6025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.9623
PM7_Total_Energy_ev	-2449.42604
PM7_Electronic_Energy_ev	-13478.88551
PM7_Dipole_Debye	3.44766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	220.49
PM7_COSMO_Volue_cubic_ang	234.96
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	9.72
PM7_Global_Hardness_ev	4.86
PM7_Global_Softness_ev	0.205761316872428
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.215
PM7_Electrophilicity_ev	2.5177787037037036
OPENEYE_Name	2-[(2-phenylacetyl)amino]acetic acid
SMILES	c1ccc(cc1)CC(=O)NCC(=O)O
Canonical_SMILES	O=C(Cc1ccccc1)NCC(=O)O
InChI	1/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,9,10,6,7,8,11,12,14,13/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;s7s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;0,7.0104,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.299,4.2604,0;-1.7321,7.5104,0;
Duplicates	ChEBI27480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27480.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27480.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27480.sdf