CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189713 (103865)

Formula C₆H₉NO₅

MW 175.14

InChIKey HQESMQVYRAJTEA-CUNNJMNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 2

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 -2.6

logP -0.5571

PSA 103.7

MR 37.5013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.52692

PM7_Total_Energy_ev -2522.53056

PM7_Electronic_Energy_ev -11725.49943

PM7_Dipole_Debye 2.12796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.39

PM7_LUMO_Energy_ev 0.35

PM7_COSMO_Area_square_ang 201.03

PM7_COSMO_Volue_cubic_ang 197.68

PM7_Electron_Affinity_ev -0.35

PM7_Ionization_Energy_ev 10.39

PM7_Energy_Gap_ev 10.74

PM7_Global_Hardness_ev 5.37

PM7_Global_Softness_ev 0.186219739292365

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -1.3425

PM7_Electrophilicity_ev 2.3464059590316575

OPENEYE_Name 4-(carboxymethylamino)-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)O)NCC(=O)O

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

InChI 1/C6H9NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-3H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

InChI_3D 1S/C6H9NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-3H2,(H,7,8)(H,9,10)(H,11,12)

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:4,5,6,1,2,3,7,8,11,9,12,10/rA:21nCCCCCCNOOOOOHHHHHHHHH/rB:;;s1;s2s4;s3;s1s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s11;s12;/rC:;-1.5,-2.5981,0;.5,2.5981,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;1.5,2.5981,0;-1,-3.4641,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;-1.25,-3.8971,0;.25,3.8971,0;

Duplicates ChEBI189713

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189713.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189713.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189713.sdf

Formula	C₆H₉NO₅
MW	175.14
InChIKey	HQESMQVYRAJTEA-CUNNJMNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	2
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	-2.6
logP	-0.5571
PSA	103.7
MR	37.5013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.52692
PM7_Total_Energy_ev	-2522.53056
PM7_Electronic_Energy_ev	-11725.49943
PM7_Dipole_Debye	2.12796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.39
PM7_LUMO_Energy_ev	0.35
PM7_COSMO_Area_square_ang	201.03
PM7_COSMO_Volue_cubic_ang	197.68
PM7_Electron_Affinity_ev	-0.35
PM7_Ionization_Energy_ev	10.39
PM7_Energy_Gap_ev	10.74
PM7_Global_Hardness_ev	5.37
PM7_Global_Softness_ev	0.186219739292365
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-1.3425
PM7_Electrophilicity_ev	2.3464059590316575
OPENEYE_Name	4-(carboxymethylamino)-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)O)NCC(=O)O
Canonical_SMILES	O=C(NCC(=O)O)CCC(=O)O
InChI	1/C6H9NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-3H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H
InChI_3D	1S/C6H9NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-3H2,(H,7,8)(H,9,10)(H,11,12)
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:4,5,6,1,2,3,7,8,11,9,12,10/rA:21nCCCCCCNOOOOOHHHHHHHHH/rB:;;s1;s2s4;s3;s1s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s11;s12;/rC:;-1.5,-2.5981,0;.5,2.5981,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;1.5,2.5981,0;-1,-3.4641,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;-1.25,-3.8971,0;.25,3.8971,0;
Duplicates	ChEBI189713
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189713.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189713.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189713.sdf