CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193696 (107007)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey WABAQBDHJGJDEH-BVBTXPNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

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 -2.02

logP -0.6494

PSA 86.63

MR 36.8913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.03839

PM7_Total_Energy_ev -2253.75074

PM7_Electronic_Energy_ev -10535.33115

PM7_Dipole_Debye 4.89013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.24

PM7_LUMO_Energy_ev 0.436

PM7_COSMO_Area_square_ang 198.36

PM7_COSMO_Volue_cubic_ang 192.52

PM7_Electron_Affinity_ev -0.436

PM7_Ionization_Energy_ev 10.24

PM7_Energy_Gap_ev 10.676

PM7_Global_Hardness_ev 5.338

PM7_Global_Softness_ev 0.18733608092918697

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.3345

PM7_Electrophilicity_ev 2.2508059198201575

OPENEYE_Name 2-(4-hydroxybutanoylamino)acetic acid

SMILES C(=O)(CCCO)NCC(=O)O

Canonical_SMILES OCCCC(=O)NCC(=O)O

InChI 1/C6H11NO4/c8-3-1-2-5(9)7-4-6(10)11/h8H,1-4H2,(H,7,9)(H,10,11)/f/h7,10H

InChI_3D 1S/C6H11NO4/c8-3-1-2-5(9)7-4-6(10)11/h8H,1-4H2,(H,7,9)(H,10,11)

AuxInfo 1/1/N:5,3,6,4,1,2,7,11,8,9,10/E:(10,11)/F:5,3,6,4,1,2,7,11,8,10,9/rA:22nCCCCCCNOOOOHHHHHHHHHHH/rB:;s1;s2;s3;s5;s1s4;d1;d2;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s11;/rC:;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1,.866,0;.25,3.8971,0;-1.75,-3.8971,0;

Duplicates ChEBI193696

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193696.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	WABAQBDHJGJDEH-BVBTXPNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
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	-2.02
logP	-0.6494
PSA	86.63
MR	36.8913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.03839
PM7_Total_Energy_ev	-2253.75074
PM7_Electronic_Energy_ev	-10535.33115
PM7_Dipole_Debye	4.89013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.24
PM7_LUMO_Energy_ev	0.436
PM7_COSMO_Area_square_ang	198.36
PM7_COSMO_Volue_cubic_ang	192.52
PM7_Electron_Affinity_ev	-0.436
PM7_Ionization_Energy_ev	10.24
PM7_Energy_Gap_ev	10.676
PM7_Global_Hardness_ev	5.338
PM7_Global_Softness_ev	0.18733608092918697
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.3345
PM7_Electrophilicity_ev	2.2508059198201575
OPENEYE_Name	2-(4-hydroxybutanoylamino)acetic acid
SMILES	C(=O)(CCCO)NCC(=O)O
Canonical_SMILES	OCCCC(=O)NCC(=O)O
InChI	1/C6H11NO4/c8-3-1-2-5(9)7-4-6(10)11/h8H,1-4H2,(H,7,9)(H,10,11)/f/h7,10H
InChI_3D	1S/C6H11NO4/c8-3-1-2-5(9)7-4-6(10)11/h8H,1-4H2,(H,7,9)(H,10,11)
AuxInfo	1/1/N:5,3,6,4,1,2,7,11,8,9,10/E:(10,11)/F:5,3,6,4,1,2,7,11,8,10,9/rA:22nCCCCCCNOOOOHHHHHHHHHHH/rB:;s1;s2;s3;s5;s1s4;d1;d2;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s11;/rC:;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1,.866,0;.25,3.8971,0;-1.75,-3.8971,0;
Duplicates	ChEBI193696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193696.sdf