CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17534_p0 (6450)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey GWENQMVPLJAMAE-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 6

Unbranched_Chain 5

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 -0.97

logP 0.4694

PSA 80.39

MR 35.6352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.01568

PM7_Total_Energy_ev -1957.69181

PM7_Electronic_Energy_ev -8895.64292

PM7_Dipole_Debye 1.6785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 188.9

PM7_COSMO_Volue_cubic_ang 181.44

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 3.1366887846793214

OPENEYE_Name 6-amino-2-oxo-hexanoic acid

SMILES C(=O)(C(=O)O)CCCCN

Canonical_SMILES NCCCCC(=O)C(=O)O

InChI 1/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)

AuxInfo 1/1/N:4,5,3,6,1,2,7,8,9,10/E:(9,10)/F:4,5,3,6,1,2,7,8,10,9/rA:21nCCCCCCNOOOHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,4.7631,0;-3,4.3301,0;-.25,-2.1651,0;

Duplicates ChEBI17534_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p0.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	GWENQMVPLJAMAE-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	6
Unbranched_Chain	5
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	-0.97
logP	0.4694
PSA	80.39
MR	35.6352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.01568
PM7_Total_Energy_ev	-1957.69181
PM7_Electronic_Energy_ev	-8895.64292
PM7_Dipole_Debye	1.6785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	188.9
PM7_COSMO_Volue_cubic_ang	181.44
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	3.1366887846793214
OPENEYE_Name	6-amino-2-oxo-hexanoic acid
SMILES	C(=O)(C(=O)O)CCCCN
Canonical_SMILES	NCCCCC(=O)C(=O)O
InChI	1/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)
AuxInfo	1/1/N:4,5,3,6,1,2,7,8,9,10/E:(9,10)/F:4,5,3,6,1,2,7,8,10,9/rA:21nCCCCCCNOOOHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,4.7631,0;-3,4.3301,0;-.25,-2.1651,0;
Duplicates	ChEBI17534_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p0.sdf