CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27713_p0_t0 (7778)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey FAASBXNEOGMQHS-BGGKNDAXNA-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 1

Chiral_Centers 1

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

logP 0.4678

PSA 80.39

MR 35.6352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.76211

PM7_Total_Energy_ev -1958.27576

PM7_Electronic_Energy_ev -9238.4773

PM7_Dipole_Debye 4.02613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev 0.219

PM7_COSMO_Area_square_ang 182.22

PM7_COSMO_Volue_cubic_ang 181.28

PM7_Electron_Affinity_ev -0.219

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 10.045

PM7_Global_Hardness_ev 5.0225

PM7_Global_Softness_ev 0.1991040318566451

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.255625

PM7_Electrophilicity_ev 2.297024614235938

OPENEYE_Name (5~{S})-5-amino-3-oxo-hexanoic acid

SMILES C(=O)(CC(=O)O)CC(C)N

Canonical_SMILES C[C@@H](CC(=O)CC(=O)O)N

InChI 1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,9,10/E:(9,10)/F:3,5,4,6,1,2,7,8,10,9/rA:21cCCCCCCNOOOHHHHHHHHHHH/rB:;;s1s2;s1;s3s5;s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-.134,2.2321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;.299,1.9821,0;-.134,2.7321,0;-.75,-3.0311,0;

Duplicates ChEBI27713_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t0.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	FAASBXNEOGMQHS-BGGKNDAXNA-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	1
Chiral_Centers	1
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
logP	0.4678
PSA	80.39
MR	35.6352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.76211
PM7_Total_Energy_ev	-1958.27576
PM7_Electronic_Energy_ev	-9238.4773
PM7_Dipole_Debye	4.02613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	0.219
PM7_COSMO_Area_square_ang	182.22
PM7_COSMO_Volue_cubic_ang	181.28
PM7_Electron_Affinity_ev	-0.219
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	10.045
PM7_Global_Hardness_ev	5.0225
PM7_Global_Softness_ev	0.1991040318566451
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.255625
PM7_Electrophilicity_ev	2.297024614235938
OPENEYE_Name	(5~{S})-5-amino-3-oxo-hexanoic acid
SMILES	C(=O)(CC(=O)O)CC(C)N
Canonical_SMILES	C[C@@H](CC(=O)CC(=O)O)N
InChI	1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,9,10/E:(9,10)/F:3,5,4,6,1,2,7,8,10,9/rA:21cCCCCCCNOOOHHHHHHHHHHH/rB:;;s1s2;s1;s3s5;s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-.134,2.2321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;.299,1.9821,0;-.134,2.7321,0;-.75,-3.0311,0;
Duplicates	ChEBI27713_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t0.sdf