CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17534_p7 (6451)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey GWENQMVPLJAMAE-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP -0.9477

PSA 82.01

MR 36.8929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.72699

PM7_Total_Energy_ev -1954.77365

PM7_Electronic_Energy_ev -8901.31164

PM7_Dipole_Debye 35.43939

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.841

PM7_LUMO_Energy_ev -2.047

PM7_COSMO_Area_square_ang 188.75

PM7_COSMO_Volue_cubic_ang 181.75

PM7_Electron_Affinity_ev 2.047

PM7_Ionization_Energy_ev 6.841

PM7_Energy_Gap_ev 4.794

PM7_Global_Hardness_ev 2.397

PM7_Global_Softness_ev 0.4171881518564873

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -0.59925

PM7_Electrophilicity_ev 4.1195527743012095

OPENEYE_Name 6-azaniumyl-2-oxo-hexanoate

SMILES C(=O)(C(=O)[O-])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCCC(=O)C(=O)O

InChI 1/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)/f/h7H

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

AuxInfo 1/1/N:4,5,3,6,1,2,7,8,9,10/E:(9,10)/F:m/E:m/rA:21nCCCCCCN+OOO-HHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/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;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;

Duplicates ChEBI17534_p7;ChEBI58183

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p7.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	GWENQMVPLJAMAE-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	-0.9477
PSA	82.01
MR	36.8929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.72699
PM7_Total_Energy_ev	-1954.77365
PM7_Electronic_Energy_ev	-8901.31164
PM7_Dipole_Debye	35.43939
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.841
PM7_LUMO_Energy_ev	-2.047
PM7_COSMO_Area_square_ang	188.75
PM7_COSMO_Volue_cubic_ang	181.75
PM7_Electron_Affinity_ev	2.047
PM7_Ionization_Energy_ev	6.841
PM7_Energy_Gap_ev	4.794
PM7_Global_Hardness_ev	2.397
PM7_Global_Softness_ev	0.4171881518564873
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-0.59925
PM7_Electrophilicity_ev	4.1195527743012095
OPENEYE_Name	6-azaniumyl-2-oxo-hexanoate
SMILES	C(=O)(C(=O)[O-])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCC(=O)C(=O)O
InChI	1/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)/f/h7H
InChI_3D	1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)/p+1
AuxInfo	1/1/N:4,5,3,6,1,2,7,8,9,10/E:(9,10)/F:m/E:m/rA:21nCCCCCCN+OOO-HHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/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;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;
Duplicates	ChEBI17534_p7;ChEBI58183
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17534_p7.sdf