CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18049_p7 (6791)

Formula C₅H₁₂N

MW 86.16

InChIKey NQRYJNQNLNOLGT-DXOIOYRENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.3029

PSA 16.61

MR 31.7144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.25202

PM7_Total_Energy_ev -956.12927

PM7_Electronic_Energy_ev -4625.68426

PM7_Dipole_Debye 4.61127

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.989

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 132.01

PM7_COSMO_Volue_cubic_ang 125.82

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 15.989

PM7_Energy_Gap_ev 12.063

PM7_Global_Hardness_ev 6.0315

PM7_Global_Softness_ev 0.16579623642543315

PM7_Chemical_Potential_ev -9.9575

PM7_Electronigativity_ev 9.9575

PM7_Back_Donation_Energy_ev -1.507875

PM7_Electrophilicity_ev 8.21949815551687

OPENEYE_Name piperidin-1-ium

SMILES C1CC[NH2+]CC1

Canonical_SMILES C1CCC[NH2+]C1

InChI 1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1/fC5H12N/h6H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6/E:(2,3)(4,5)/F:m/E:m/rA:18nCCCCCN+HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI18049_p7;ChEBI589779

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p7.sdf

Formula	C₅H₁₂N
MW	86.16
InChIKey	NQRYJNQNLNOLGT-DXOIOYRENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.3029
PSA	16.61
MR	31.7144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.25202
PM7_Total_Energy_ev	-956.12927
PM7_Electronic_Energy_ev	-4625.68426
PM7_Dipole_Debye	4.61127
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.989
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	132.01
PM7_COSMO_Volue_cubic_ang	125.82
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	15.989
PM7_Energy_Gap_ev	12.063
PM7_Global_Hardness_ev	6.0315
PM7_Global_Softness_ev	0.16579623642543315
PM7_Chemical_Potential_ev	-9.9575
PM7_Electronigativity_ev	9.9575
PM7_Back_Donation_Energy_ev	-1.507875
PM7_Electrophilicity_ev	8.21949815551687
OPENEYE_Name	piperidin-1-ium
SMILES	C1CC[NH2+]CC1
Canonical_SMILES	C1CCC[NH2+]C1
InChI	1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1/fC5H12N/h6H/q+1
InChI_3D	1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(2,3)(4,5)/F:m/E:m/rA:18nCCCCCN+HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI18049_p7;ChEBI589779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18049_p7.sdf