CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18049_p0 (6790)

Formula C₅H₁₁N

MW 85.15

InChIKey NQRYJNQNLNOLGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.0887

PSA 12.03

MR 30.7517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.25556

PM7_Total_Energy_ev -949.20211

PM7_Electronic_Energy_ev -4426.64355

PM7_Dipole_Debye 1.96807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev 3.332

PM7_COSMO_Area_square_ang 129.46

PM7_COSMO_Volue_cubic_ang 122.92

PM7_Electron_Affinity_ev -3.332

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 12.377

PM7_Global_Hardness_ev 6.1885

PM7_Global_Softness_ev 0.16159004605316313

PM7_Chemical_Potential_ev -2.8565

PM7_Electronigativity_ev 2.8565

PM7_Back_Donation_Energy_ev -1.547125

PM7_Electrophilicity_ev 0.6592544437262665

OPENEYE_Name piperidine

SMILES C1CCNCC1

Canonical_SMILES C1CCCNC1

InChI 1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2

InChI_3D 1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:17nCCCCCNHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;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;0,2.5104,0;

Duplicates ChEBI18049_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p0.sdf

Formula	C₅H₁₁N
MW	85.15
InChIKey	NQRYJNQNLNOLGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.0887
PSA	12.03
MR	30.7517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.25556
PM7_Total_Energy_ev	-949.20211
PM7_Electronic_Energy_ev	-4426.64355
PM7_Dipole_Debye	1.96807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	3.332
PM7_COSMO_Area_square_ang	129.46
PM7_COSMO_Volue_cubic_ang	122.92
PM7_Electron_Affinity_ev	-3.332
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	12.377
PM7_Global_Hardness_ev	6.1885
PM7_Global_Softness_ev	0.16159004605316313
PM7_Chemical_Potential_ev	-2.8565
PM7_Electronigativity_ev	2.8565
PM7_Back_Donation_Energy_ev	-1.547125
PM7_Electrophilicity_ev	0.6592544437262665
OPENEYE_Name	piperidine
SMILES	C1CCNCC1
Canonical_SMILES	C1CCCNC1
InChI	1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
InChI_3D	1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:17nCCCCCNHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;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;0,2.5104,0;
Duplicates	ChEBI18049_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p0.sdf