CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17964_s0_p7 (6742)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey HXEACLLIILLPRG-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.78

logP 0.7561

PSA 53.91

MR 38.2932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.52895

PM7_Total_Energy_ev -1661.85055

PM7_Electronic_Energy_ev -8093.35359

PM7_Dipole_Debye 12.38721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 159.62

PM7_COSMO_Volue_cubic_ang 159.11

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 9.278

PM7_Global_Hardness_ev 4.639

PM7_Global_Softness_ev 0.2155636990730761

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -1.15975

PM7_Electrophilicity_ev 2.144914960120716

OPENEYE_Name (2~{R})-piperidin-1-ium-2-carboxylate

SMILES C(=O)(C1CCCC[NH2+]1)[O-]

Canonical_SMILES OC(=O)[C@H]1CCCC[NH2+]1

InChI 1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/f/h7H

InChI_3D 1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p+1/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI17964_s0_p7;ChEBI18703_p7;ChEBI30633_p7;ChEBI30913_p7;ChEBI36110_s0_p7;ChEBI41582_p7;ChEBI61185

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17964_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17964_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17964_s0_p7.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	HXEACLLIILLPRG-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.78
logP	0.7561
PSA	53.91
MR	38.2932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.52895
PM7_Total_Energy_ev	-1661.85055
PM7_Electronic_Energy_ev	-8093.35359
PM7_Dipole_Debye	12.38721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	159.62
PM7_COSMO_Volue_cubic_ang	159.11
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	9.278
PM7_Global_Hardness_ev	4.639
PM7_Global_Softness_ev	0.2155636990730761
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-1.15975
PM7_Electrophilicity_ev	2.144914960120716
OPENEYE_Name	(2~{R})-piperidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CCCC[NH2+]1)[O-]
Canonical_SMILES	OC(=O)[C@H]1CCCC[NH2+]1
InChI	1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p+1/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI17964_s0_p7;ChEBI18703_p7;ChEBI30633_p7;ChEBI30913_p7;ChEBI36110_s0_p7;ChEBI41582_p7;ChEBI61185
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17964_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17964_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17964_s0_p7.sdf