CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39017_p0 (12596)

Formula C₇H₁₅N

MW 113.2

InChIKey HTLZVHNRZJPSMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.4301

PSA 3.24

MR 40.46

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.87035

PM7_Total_Energy_ev -1248.73975

PM7_Electronic_Energy_ev -6817.90765

PM7_Dipole_Debye 1.50413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev 3.048

PM7_COSMO_Area_square_ang 166.23

PM7_COSMO_Volue_cubic_ang 165.8

PM7_Electron_Affinity_ev -3.048

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 11.564

PM7_Global_Hardness_ev 5.782

PM7_Global_Softness_ev 0.17295053614666206

PM7_Chemical_Potential_ev -2.734

PM7_Electronigativity_ev 2.734

PM7_Back_Donation_Energy_ev -1.4455

PM7_Electrophilicity_ev 0.6463815288827396

OPENEYE_Name 1-ethylpiperidine

SMILES C1CCN(CC1)CC

Canonical_SMILES CCN1CCCCC1

InChI 1/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3

InChI_3D 1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3

AuxInfo 1/0/N:6,7,1,2,3,4,5,8/E:(4,5)(6,7)/rA:23nCCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;.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;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI39017_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p0.sdf

Formula	C₇H₁₅N
MW	113.2
InChIKey	HTLZVHNRZJPSMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.4301
PSA	3.24
MR	40.46
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.87035
PM7_Total_Energy_ev	-1248.73975
PM7_Electronic_Energy_ev	-6817.90765
PM7_Dipole_Debye	1.50413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	3.048
PM7_COSMO_Area_square_ang	166.23
PM7_COSMO_Volue_cubic_ang	165.8
PM7_Electron_Affinity_ev	-3.048
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	11.564
PM7_Global_Hardness_ev	5.782
PM7_Global_Softness_ev	0.17295053614666206
PM7_Chemical_Potential_ev	-2.734
PM7_Electronigativity_ev	2.734
PM7_Back_Donation_Energy_ev	-1.4455
PM7_Electrophilicity_ev	0.6463815288827396
OPENEYE_Name	1-ethylpiperidine
SMILES	C1CCN(CC1)CC
Canonical_SMILES	CCN1CCCCC1
InChI	1/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3
InChI_3D	1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3
AuxInfo	1/0/N:6,7,1,2,3,4,5,8/E:(4,5)(6,7)/rA:23nCCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;.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;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI39017_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p0.sdf