CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193610 (106922)

Formula C₆H₁₁NO

MW 113.16

InChIKey FEWLNYSYJNLUOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.2025

PSA 20.31

MR 36.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.76908

PM7_Total_Energy_ev -1367.36824

PM7_Electronic_Energy_ev -6549.01727

PM7_Dipole_Debye 4.64275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev 1.409

PM7_COSMO_Area_square_ang 151.95

PM7_COSMO_Volue_cubic_ang 150.01

PM7_Electron_Affinity_ev -1.409

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 10.643

PM7_Global_Hardness_ev 5.3215

PM7_Global_Softness_ev 0.18791694071220522

PM7_Chemical_Potential_ev -3.9125

PM7_Electronigativity_ev 3.9125

PM7_Back_Donation_Energy_ev -1.330375

PM7_Electrophilicity_ev 1.4382839659870337

OPENEYE_Name piperidine-1-carbaldehyde

SMILES C(=O)N1CCCCC1

Canonical_SMILES O=CN1CCCCC1

InChI 1/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2

InChI_3D 1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2

AuxInfo 1/0/N:2,3,4,5,6,1,7,8/E:(2,3)(4,5)/rA:19nCCCCCCNOHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/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;-.433,3.2604,0;.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;

Duplicates ChEBI193610

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193610.sdf

Formula	C₆H₁₁NO
MW	113.16
InChIKey	FEWLNYSYJNLUOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.2025
PSA	20.31
MR	36.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.76908
PM7_Total_Energy_ev	-1367.36824
PM7_Electronic_Energy_ev	-6549.01727
PM7_Dipole_Debye	4.64275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	1.409
PM7_COSMO_Area_square_ang	151.95
PM7_COSMO_Volue_cubic_ang	150.01
PM7_Electron_Affinity_ev	-1.409
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	10.643
PM7_Global_Hardness_ev	5.3215
PM7_Global_Softness_ev	0.18791694071220522
PM7_Chemical_Potential_ev	-3.9125
PM7_Electronigativity_ev	3.9125
PM7_Back_Donation_Energy_ev	-1.330375
PM7_Electrophilicity_ev	1.4382839659870337
OPENEYE_Name	piperidine-1-carbaldehyde
SMILES	C(=O)N1CCCCC1
Canonical_SMILES	O=CN1CCCCC1
InChI	1/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
InChI_3D	1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
AuxInfo	1/0/N:2,3,4,5,6,1,7,8/E:(2,3)(4,5)/rA:19nCCCCCCNOHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/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;-.433,3.2604,0;.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;
Duplicates	ChEBI193610
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193610.sdf