CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183463_s0 (98274)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey SHNANTBQDCWKCB-ROUYVKNBNA-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 0.6429

PSA 86.63

MR 56.7928

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.60652

PM7_Total_Energy_ev -2894.71788

PM7_Electronic_Energy_ev -16866.29089

PM7_Dipole_Debye 1.48772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 249.13

PM7_COSMO_Volue_cubic_ang 263.84

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 9.335

PM7_Global_Hardness_ev 4.6675

PM7_Global_Softness_ev 0.21424745581146223

PM7_Chemical_Potential_ev -5.1795

PM7_Electronigativity_ev 5.1795

PM7_Back_Donation_Energy_ev -1.166875

PM7_Electrophilicity_ev 2.87383184252812

OPENEYE_Name (3~{R})-4-benzamido-3-hydroxy-butanoic acid

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

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

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

InChI_3D 1S/C11H13NO4/c13-9(6-10(14)15)7-12-11(16)8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,11,8,7,12,16,14,15,13/E:(2,3)(4,5)(14,15)/F:1,2,3,4,5,9,10,6,11,8,7,12,16,15,14,13/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;;s9s10;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;0,3.0104,0;-.866,7.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,3.5104,0;.866,3.5104,0;0,8.0104,0;-1.7321,8.0104,0;.134,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,5.5104,0;-1.299,3.2604,0;-1.7321,8.5104,0;.384,5.9434,0;

Duplicates ChEBI183463_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183463_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183463_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183463_s0.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	SHNANTBQDCWKCB-ROUYVKNBNA-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	0.6429
PSA	86.63
MR	56.7928
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.60652
PM7_Total_Energy_ev	-2894.71788
PM7_Electronic_Energy_ev	-16866.29089
PM7_Dipole_Debye	1.48772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	249.13
PM7_COSMO_Volue_cubic_ang	263.84
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	9.335
PM7_Global_Hardness_ev	4.6675
PM7_Global_Softness_ev	0.21424745581146223
PM7_Chemical_Potential_ev	-5.1795
PM7_Electronigativity_ev	5.1795
PM7_Back_Donation_Energy_ev	-1.166875
PM7_Electrophilicity_ev	2.87383184252812
OPENEYE_Name	(3~{R})-4-benzamido-3-hydroxy-butanoic acid
SMILES	c1ccc(cc1)C(=O)NCC(CC(=O)O)O
Canonical_SMILES	O[C@H](CC(=O)O)CNC(=O)c1ccccc1
InChI	1/C11H13NO4/c13-9(6-10(14)15)7-12-11(16)8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H13NO4/c13-9(6-10(14)15)7-12-11(16)8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,11,8,7,12,16,14,15,13/E:(2,3)(4,5)(14,15)/F:1,2,3,4,5,9,10,6,11,8,7,12,16,15,14,13/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;;s9s10;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;0,3.0104,0;-.866,7.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,3.5104,0;.866,3.5104,0;0,8.0104,0;-1.7321,8.0104,0;.134,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,5.5104,0;-1.299,3.2604,0;-1.7321,8.5104,0;.384,5.9434,0;
Duplicates	ChEBI183463_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183463_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183463_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183463_s0.sdf