CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI724125_p0 (108806)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey YUUAYBAIHCDHHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 0.1677

PSA 69.39

MR 35.1484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.3602

PM7_Total_Energy_ev -1957.88065

PM7_Electronic_Energy_ev -9030.87005

PM7_Dipole_Debye 2.21901

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev 0.155

PM7_COSMO_Area_square_ang 187.62

PM7_COSMO_Volue_cubic_ang 180.39

PM7_Electron_Affinity_ev -0.155

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 10.132

PM7_Global_Hardness_ev 5.066

PM7_Global_Softness_ev 0.1973943939992104

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.2665

PM7_Electrophilicity_ev 2.3803712001579154

OPENEYE_Name methyl 5-amino-4-oxo-pentanoate

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

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

InChI 1/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3

InChI_3D 1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3

AuxInfo 1/0/N:3,4,6,5,1,2,7,8,9,10/rA:21nCCCCCCNOOOHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;d1;d2;s2s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-1.5,-2.5981,0;-3,-3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-1,-3.4641,0;-2.5,-2.5981,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.5,1.7321,0;-.75,2.1651,0;

Duplicates ChEBI724125_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000724000-0000724249/ChEBI724125_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000724000-0000724249/ChEBI724125_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000724000-0000724249/ChEBI724125_p0.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	YUUAYBAIHCDHHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	0.1677
PSA	69.39
MR	35.1484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.3602
PM7_Total_Energy_ev	-1957.88065
PM7_Electronic_Energy_ev	-9030.87005
PM7_Dipole_Debye	2.21901
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	0.155
PM7_COSMO_Area_square_ang	187.62
PM7_COSMO_Volue_cubic_ang	180.39
PM7_Electron_Affinity_ev	-0.155
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	10.132
PM7_Global_Hardness_ev	5.066
PM7_Global_Softness_ev	0.1973943939992104
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.2665
PM7_Electrophilicity_ev	2.3803712001579154
OPENEYE_Name	methyl 5-amino-4-oxo-pentanoate
SMILES	C(=O)(CCC(=O)OC)CN
Canonical_SMILES	NCC(=O)CCC(=O)OC
InChI	1/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3
InChI_3D	1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3
AuxInfo	1/0/N:3,4,6,5,1,2,7,8,9,10/rA:21nCCCCCCNOOOHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;d1;d2;s2s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-1.5,-2.5981,0;-3,-3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-1,-3.4641,0;-2.5,-2.5981,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.5,1.7321,0;-.75,2.1651,0;
Duplicates	ChEBI724125_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000724000-0000724249/ChEBI724125_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000724000-0000724249/ChEBI724125_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000724000-0000724249/ChEBI724125_p0.sdf