CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI221278_p0 (108683)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey XJLSEXAGTJCILF-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 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.67

logP 0.3994

PSA 49.33

MR 37.3305

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.7794

PM7_Total_Energy_ev -1662.82161

PM7_Electronic_Energy_ev -8034.34984

PM7_Dipole_Debye 1.86571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev 0.712

PM7_COSMO_Area_square_ang 160.96

PM7_COSMO_Volue_cubic_ang 159.24

PM7_Electron_Affinity_ev -0.712

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 9.955

PM7_Global_Hardness_ev 4.9775

PM7_Global_Softness_ev 0.20090406830738322

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -1.244375

PM7_Electrophilicity_ev 1.827673556002009

OPENEYE_Name (3~{R})-piperidine-3-carboxylic acid

SMILES C(=O)(C1CCCNC1)O

Canonical_SMILES OC(=O)[C@@H]1CCCNC1

InChI 1/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:2,3,4,5,6,1,7,9,8/rA:20cCCCCCCNOOHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;/rC:2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;0,2.5104,0;3.4266,1.8254,0;

Duplicates ChEBI221278_p0;ChEBI222169_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000221250-0000221499/ChEBI221278_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000221250-0000221499/ChEBI221278_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000221250-0000221499/ChEBI221278_p0.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	XJLSEXAGTJCILF-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	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.67
logP	0.3994
PSA	49.33
MR	37.3305
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.7794
PM7_Total_Energy_ev	-1662.82161
PM7_Electronic_Energy_ev	-8034.34984
PM7_Dipole_Debye	1.86571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	0.712
PM7_COSMO_Area_square_ang	160.96
PM7_COSMO_Volue_cubic_ang	159.24
PM7_Electron_Affinity_ev	-0.712
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	9.955
PM7_Global_Hardness_ev	4.9775
PM7_Global_Softness_ev	0.20090406830738322
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-1.244375
PM7_Electrophilicity_ev	1.827673556002009
OPENEYE_Name	(3~{R})-piperidine-3-carboxylic acid
SMILES	C(=O)(C1CCCNC1)O
Canonical_SMILES	OC(=O)[C@@H]1CCCNC1
InChI	1/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:2,3,4,5,6,1,7,9,8/rA:20cCCCCCCNOOHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;/rC:2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;0,2.5104,0;3.4266,1.8254,0;
Duplicates	ChEBI221278_p0;ChEBI222169_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000221250-0000221499/ChEBI221278_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000221250-0000221499/ChEBI221278_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000221250-0000221499/ChEBI221278_p0.sdf