CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18703_p0 (7052)

Formula C₆H₁₀NO₂

MW 128.15

InChIKey HXEACLLIILLPRG-PZGVBPIXNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.78

logP 0.5419

PSA 49.33

MR 37.3305

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.60587

PM7_Total_Energy_ev -1650.6503

PM7_Electronic_Energy_ev -7779.99697

PM7_Dipole_Debye 11.20753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.406

PM7_LUMO_Energy_ev 6.818

PM7_COSMO_Area_square_ang 159.46

PM7_COSMO_Volue_cubic_ang 157.04

PM7_Electron_Affinity_ev -6.818

PM7_Ionization_Energy_ev 4.406

PM7_Energy_Gap_ev 11.224

PM7_Global_Hardness_ev 5.612

PM7_Global_Softness_ev 0.1781895937277263

PM7_Chemical_Potential_ev 1.206

PM7_Electronigativity_ev -1.206

PM7_Back_Donation_Energy_ev -1.403

PM7_Electrophilicity_ev 0.12958267997148967

OPENEYE_Name (2~{R})-piperidine-2-carboxylate

SMILES C(=O)(C1CCCCN1)[O-]

Canonical_SMILES OC(=O)[C@H]1CCCCN1

InChI 1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/fC6H10NO2/q-1

InChI_3D 1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/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:m/E:m/rA:19cCCCCCCNO-OHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;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;.8327,3.9134,0;2.458,3.3146,0;.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;0,2.5104,0;

Duplicates ChEBI18703_p0;ChEBI30633_p0;ChEBI36110_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18703_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18703_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18703_p0.sdf

Formula	C₆H₁₀NO₂
MW	128.15
InChIKey	HXEACLLIILLPRG-PZGVBPIXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.78
logP	0.5419
PSA	49.33
MR	37.3305
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.60587
PM7_Total_Energy_ev	-1650.6503
PM7_Electronic_Energy_ev	-7779.99697
PM7_Dipole_Debye	11.20753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.406
PM7_LUMO_Energy_ev	6.818
PM7_COSMO_Area_square_ang	159.46
PM7_COSMO_Volue_cubic_ang	157.04
PM7_Electron_Affinity_ev	-6.818
PM7_Ionization_Energy_ev	4.406
PM7_Energy_Gap_ev	11.224
PM7_Global_Hardness_ev	5.612
PM7_Global_Softness_ev	0.1781895937277263
PM7_Chemical_Potential_ev	1.206
PM7_Electronigativity_ev	-1.206
PM7_Back_Donation_Energy_ev	-1.403
PM7_Electrophilicity_ev	0.12958267997148967
OPENEYE_Name	(2~{R})-piperidine-2-carboxylate
SMILES	C(=O)(C1CCCCN1)[O-]
Canonical_SMILES	OC(=O)[C@H]1CCCCN1
InChI	1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/fC6H10NO2/q-1
InChI_3D	1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/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:m/E:m/rA:19cCCCCCCNO-OHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;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;.8327,3.9134,0;2.458,3.3146,0;.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;0,2.5104,0;
Duplicates	ChEBI18703_p0;ChEBI30633_p0;ChEBI36110_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18703_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18703_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18703_p0.sdf