CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177991_s0 (94194)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey VYBVJMVAEFUFQW-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 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.7018

PSA 86.63

MR 56.5713

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.54304

PM7_Total_Energy_ev -2894.63519

PM7_Electronic_Energy_ev -16601.61404

PM7_Dipole_Debye 4.11477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 253.6

PM7_COSMO_Volue_cubic_ang 264.77

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.3835944956477215

OPENEYE_Name 2-[[(3~{S})-3-hydroxy-3-phenyl-propanoyl]amino]acetic acid

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

Canonical_SMILES O[C@H](c1ccccc1)CC(=O)NCC(=O)O

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

InChI_3D 1S/C11H13NO4/c13-9(8-4-2-1-3-5-8)6-10(14)12-7-11(15)16/h1-5,9,13H,6-7H2,(H,12,14)(H,15,16)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,11,7,8,12,16,13,14,15/E:(2,3)(4,5)(15,16)/F:1,2,3,4,5,9,10,6,11,7,8,12,16,13,15,14/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s6s9;s7s10;d7;d8;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-.866,7.5104,0;0,4.0104,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;.866,5.5104,0;0,8.0104,0;-1.7321,8.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.0104,0;-.5,4.0104,0;-.366,6.5104,0;-1.366,6.5104,0;.5,3.0104,0;-1.299,5.2604,0;-1.7321,8.5104,0;-1.25,3.4434,0;

Duplicates ChEBI177991_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177991_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177991_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177991_s0.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	VYBVJMVAEFUFQW-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	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.7018
PSA	86.63
MR	56.5713
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.54304
PM7_Total_Energy_ev	-2894.63519
PM7_Electronic_Energy_ev	-16601.61404
PM7_Dipole_Debye	4.11477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	253.6
PM7_COSMO_Volue_cubic_ang	264.77
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.3835944956477215
OPENEYE_Name	2-[[(3~{S})-3-hydroxy-3-phenyl-propanoyl]amino]acetic acid
SMILES	c1ccc(cc1)C(CC(=O)NCC(=O)O)O
Canonical_SMILES	O[C@H](c1ccccc1)CC(=O)NCC(=O)O
InChI	1/C11H13NO4/c13-9(8-4-2-1-3-5-8)6-10(14)12-7-11(15)16/h1-5,9,13H,6-7H2,(H,12,14)(H,15,16)/f/h12,15H
InChI_3D	1S/C11H13NO4/c13-9(8-4-2-1-3-5-8)6-10(14)12-7-11(15)16/h1-5,9,13H,6-7H2,(H,12,14)(H,15,16)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,11,7,8,12,16,13,14,15/E:(2,3)(4,5)(15,16)/F:1,2,3,4,5,9,10,6,11,7,8,12,16,13,15,14/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s6s9;s7s10;d7;d8;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-.866,7.5104,0;0,4.0104,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;.866,5.5104,0;0,8.0104,0;-1.7321,8.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.0104,0;-.5,4.0104,0;-.366,6.5104,0;-1.366,6.5104,0;.5,3.0104,0;-1.299,5.2604,0;-1.7321,8.5104,0;-1.25,3.4434,0;
Duplicates	ChEBI177991_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177991_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177991_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177991_s0.sdf