CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189714 (103866)

Formula C₈H₁₃NO₅

MW 203.19

InChIKey UJHDYVYBNDNRRQ-KPFGWCCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP 0.2231

PSA 103.7

MR 47.1153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.9204

PM7_Total_Energy_ev -2822.47022

PM7_Electronic_Energy_ev -14374.22582

PM7_Dipole_Debye 2.11559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.284

PM7_LUMO_Energy_ev 0.416

PM7_COSMO_Area_square_ang 241.22

PM7_COSMO_Volue_cubic_ang 242.07

PM7_Electron_Affinity_ev -0.416

PM7_Ionization_Energy_ev 10.284

PM7_Energy_Gap_ev 10.7

PM7_Global_Hardness_ev 5.35

PM7_Global_Softness_ev 0.18691588785046728

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.3375

PM7_Electrophilicity_ev 2.275173457943925

OPENEYE_Name 6-(carboxymethylamino)-6-oxo-hexanoic acid

SMILES C(=O)(CCCCC(=O)O)NCC(=O)O

Canonical_SMILES O=C(NCC(=O)O)CCCCC(=O)O

InChI 1/C8H13NO5/c10-6(9-5-8(13)14)3-1-2-4-7(11)12/h1-5H2,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H

InChI_3D 1S/C8H13NO5/c10-6(9-5-8(13)14)3-1-2-4-7(11)12/h1-5H2,(H,9,10)(H,11,12)(H,13,14)

AuxInfo 1/1/N:7,8,4,5,6,1,2,3,9,10,11,13,12,14/E:(11,12)(13,14)/F:7,8,4,5,6,1,2,3,9,10,13,11,14,12/rA:27nCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s1s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;/rC:;-2.5,-4.3301,0;.5,2.5981,0;-.5,-.866,0;-2,-3.4641,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.5,-4.3301,0;1.5,2.5981,0;-2,-5.1962,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1,.866,0;-2.25,-5.6292,0;.25,3.8971,0;

Duplicates ChEBI189714

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189714.sdf

Formula	C₈H₁₃NO₅
MW	203.19
InChIKey	UJHDYVYBNDNRRQ-KPFGWCCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	0.2231
PSA	103.7
MR	47.1153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.9204
PM7_Total_Energy_ev	-2822.47022
PM7_Electronic_Energy_ev	-14374.22582
PM7_Dipole_Debye	2.11559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.284
PM7_LUMO_Energy_ev	0.416
PM7_COSMO_Area_square_ang	241.22
PM7_COSMO_Volue_cubic_ang	242.07
PM7_Electron_Affinity_ev	-0.416
PM7_Ionization_Energy_ev	10.284
PM7_Energy_Gap_ev	10.7
PM7_Global_Hardness_ev	5.35
PM7_Global_Softness_ev	0.18691588785046728
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.3375
PM7_Electrophilicity_ev	2.275173457943925
OPENEYE_Name	6-(carboxymethylamino)-6-oxo-hexanoic acid
SMILES	C(=O)(CCCCC(=O)O)NCC(=O)O
Canonical_SMILES	O=C(NCC(=O)O)CCCCC(=O)O
InChI	1/C8H13NO5/c10-6(9-5-8(13)14)3-1-2-4-7(11)12/h1-5H2,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H
InChI_3D	1S/C8H13NO5/c10-6(9-5-8(13)14)3-1-2-4-7(11)12/h1-5H2,(H,9,10)(H,11,12)(H,13,14)
AuxInfo	1/1/N:7,8,4,5,6,1,2,3,9,10,11,13,12,14/E:(11,12)(13,14)/F:7,8,4,5,6,1,2,3,9,10,13,11,14,12/rA:27nCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s1s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;/rC:;-2.5,-4.3301,0;.5,2.5981,0;-.5,-.866,0;-2,-3.4641,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.5,-4.3301,0;1.5,2.5981,0;-2,-5.1962,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1,.866,0;-2.25,-5.6292,0;.25,3.8971,0;
Duplicates	ChEBI189714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189714.sdf