CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177996_s0 (94199)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey LGQPWAWSLIEESE-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 0.27

logP 0.5293

PSA 86.63

MR 56.5713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.39866

PM7_Total_Energy_ev -2894.53818

PM7_Electronic_Energy_ev -16448.40364

PM7_Dipole_Debye 2.74508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 255.9

PM7_COSMO_Volue_cubic_ang 266.94

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 2.3836814306137035

OPENEYE_Name (2~{S})-2-hydroxy-2-(3-phenylpropanoylamino)acetic acid

SMILES c1ccc(cc1)CCC(=O)NC(C(=O)O)O

Canonical_SMILES O[C@@H](C(=O)O)NC(=O)CCc1ccccc1

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

InChI_3D 1S/C11H13NO4/c13-9(12-10(14)11(15)16)7-6-8-4-2-1-3-5-8/h1-5,10,14H,6-7H2,(H,12,13)(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,7,11,8,12,13,16,14,15/E:(2,3)(4,5)(15,16)/F:1,2,3,4,5,9,10,6,7,11,8,12,13,16,15,14/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8;s7s11;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;-1.866,6.5104,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;-.866,5.5104,0;.866,5.5104,0;-2.366,5.6444,0;-2.366,7.3764,0;-.866,7.5104,0;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;.5,4.0104,0;-.5,4.0104,0;-.366,6.5104,0;-1.299,5.2604,0;-2.866,7.3764,0;-.433,7.7604,0;

Duplicates ChEBI177996_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177996_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177996_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177996_s0.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	LGQPWAWSLIEESE-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	0.27
logP	0.5293
PSA	86.63
MR	56.5713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.39866
PM7_Total_Energy_ev	-2894.53818
PM7_Electronic_Energy_ev	-16448.40364
PM7_Dipole_Debye	2.74508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	255.9
PM7_COSMO_Volue_cubic_ang	266.94
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	2.3836814306137035
OPENEYE_Name	(2~{S})-2-hydroxy-2-(3-phenylpropanoylamino)acetic acid
SMILES	c1ccc(cc1)CCC(=O)NC(C(=O)O)O
Canonical_SMILES	O[C@@H](C(=O)O)NC(=O)CCc1ccccc1
InChI	1/C11H13NO4/c13-9(12-10(14)11(15)16)7-6-8-4-2-1-3-5-8/h1-5,10,14H,6-7H2,(H,12,13)(H,15,16)/f/h12,15H
InChI_3D	1S/C11H13NO4/c13-9(12-10(14)11(15)16)7-6-8-4-2-1-3-5-8/h1-5,10,14H,6-7H2,(H,12,13)(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,7,11,8,12,13,16,14,15/E:(2,3)(4,5)(15,16)/F:1,2,3,4,5,9,10,6,7,11,8,12,13,16,15,14/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8;s7s11;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;-1.866,6.5104,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;-.866,5.5104,0;.866,5.5104,0;-2.366,5.6444,0;-2.366,7.3764,0;-.866,7.5104,0;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;.5,4.0104,0;-.5,4.0104,0;-.366,6.5104,0;-1.299,5.2604,0;-2.866,7.3764,0;-.433,7.7604,0;
Duplicates	ChEBI177996_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177996_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177996_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177996_s0.sdf