CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00855_p0 (976)

Formula C₅H₉NO₃

MW 131.13

InChIKey ZGXJTSGNIOSYLO-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP 0.0793

PSA 80.39

MR 30.8282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.87221

PM7_Total_Energy_ev -1808.33282

PM7_Electronic_Energy_ev -7715.08148

PM7_Dipole_Debye 1.36155

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.063

PM7_LUMO_Energy_ev 0.05

PM7_COSMO_Area_square_ang 167.01

PM7_COSMO_Volue_cubic_ang 159.01

PM7_Electron_Affinity_ev -0.05

PM7_Ionization_Energy_ev 10.063

PM7_Energy_Gap_ev 10.113

PM7_Global_Hardness_ev 5.0565

PM7_Global_Softness_ev 0.19776525264511025

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.264125

PM7_Electrophilicity_ev 2.478497206565806

OPENEYE_Name 5-amino-4-oxo-pentanoic acid

SMILES C(=O)(CCC(=O)O)CN

Canonical_SMILES NCC(=O)CCC(=O)O

InChI 1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)

AuxInfo 1/1/N:3,5,4,1,2,6,7,8,9/E:(8,9)/F:3,5,4,1,2,6,7,9,8/rA:18nCCCCCNOOOHHHHHHHHH/rB:;s1;s1;s2s3;s4;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,1.7321,0;-.75,2.1651,0;-1.25,-3.8971,0;

Duplicates DB00855_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p0.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	ZGXJTSGNIOSYLO-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	0.0793
PSA	80.39
MR	30.8282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.87221
PM7_Total_Energy_ev	-1808.33282
PM7_Electronic_Energy_ev	-7715.08148
PM7_Dipole_Debye	1.36155
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.063
PM7_LUMO_Energy_ev	0.05
PM7_COSMO_Area_square_ang	167.01
PM7_COSMO_Volue_cubic_ang	159.01
PM7_Electron_Affinity_ev	-0.05
PM7_Ionization_Energy_ev	10.063
PM7_Energy_Gap_ev	10.113
PM7_Global_Hardness_ev	5.0565
PM7_Global_Softness_ev	0.19776525264511025
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.264125
PM7_Electrophilicity_ev	2.478497206565806
OPENEYE_Name	5-amino-4-oxo-pentanoic acid
SMILES	C(=O)(CCC(=O)O)CN
Canonical_SMILES	NCC(=O)CCC(=O)O
InChI	1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
AuxInfo	1/1/N:3,5,4,1,2,6,7,8,9/E:(8,9)/F:3,5,4,1,2,6,7,9,8/rA:18nCCCCCNOOOHHHHHHHHH/rB:;s1;s1;s2s3;s4;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,1.7321,0;-.75,2.1651,0;-1.25,-3.8971,0;
Duplicates	DB00855_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00855_p0.sdf