CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193631 (106944)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey DNUTZBZXLPWRJG-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.0882

PSA 40.54

MR 37.8138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.70875

PM7_Total_Energy_ev -1663.11954

PM7_Electronic_Energy_ev -8107.16067

PM7_Dipole_Debye 3.45814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev 1.201

PM7_COSMO_Area_square_ang 160.02

PM7_COSMO_Volue_cubic_ang 158.74

PM7_Electron_Affinity_ev -1.201

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 10.612

PM7_Global_Hardness_ev 5.306

PM7_Global_Softness_ev 0.18846588767433095

PM7_Chemical_Potential_ev -4.105

PM7_Electronigativity_ev 4.105

PM7_Back_Donation_Energy_ev -1.3265

PM7_Electrophilicity_ev 1.5879216924236712

OPENEYE_Name piperidine-1-carboxylic acid

SMILES C(=O)(N1CCCCC1)O

Canonical_SMILES OC(=O)N1CCCCC1

InChI 1/C6H11NO2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H11NO2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(2,3)(4,5)(8,9)/F:2,3,4,5,6,1,7,9,8/E:(2,3)(4,5)/rA:20nCCCCCCNOOHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-.866,3.5104,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;-.866,4.0104,0;

Duplicates ChEBI193631

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193631.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	DNUTZBZXLPWRJG-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.0882
PSA	40.54
MR	37.8138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.70875
PM7_Total_Energy_ev	-1663.11954
PM7_Electronic_Energy_ev	-8107.16067
PM7_Dipole_Debye	3.45814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	1.201
PM7_COSMO_Area_square_ang	160.02
PM7_COSMO_Volue_cubic_ang	158.74
PM7_Electron_Affinity_ev	-1.201
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	10.612
PM7_Global_Hardness_ev	5.306
PM7_Global_Softness_ev	0.18846588767433095
PM7_Chemical_Potential_ev	-4.105
PM7_Electronigativity_ev	4.105
PM7_Back_Donation_Energy_ev	-1.3265
PM7_Electrophilicity_ev	1.5879216924236712
OPENEYE_Name	piperidine-1-carboxylic acid
SMILES	C(=O)(N1CCCCC1)O
Canonical_SMILES	OC(=O)N1CCCCC1
InChI	1/C6H11NO2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(2,3)(4,5)(8,9)/F:2,3,4,5,6,1,7,9,8/E:(2,3)(4,5)/rA:20nCCCCCCNOOHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-.866,3.5104,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;-.866,4.0104,0;
Duplicates	ChEBI193631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193631.sdf