CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47860_p7 (13846)

Formula C₅H₁₀N

MW 84.14

InChIKey FTAHXMZRJCZXDL-BCBLSWDANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 16

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 0.32

logP 1.0789

PSA 16.61

MR 31.2404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.43205

PM7_Total_Energy_ev -928.29778

PM7_Electronic_Energy_ev -4216.34084

PM7_Dipole_Debye 4.70097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.511

PM7_LUMO_Energy_ev -4.109

PM7_COSMO_Area_square_ang 127.49

PM7_COSMO_Volue_cubic_ang 118.87

PM7_Electron_Affinity_ev 4.109

PM7_Ionization_Energy_ev 14.511

PM7_Energy_Gap_ev 10.402

PM7_Global_Hardness_ev 5.201

PM7_Global_Softness_ev 0.19227071716977504

PM7_Chemical_Potential_ev -9.31

PM7_Electronigativity_ev 9.31

PM7_Back_Donation_Energy_ev -1.30025

PM7_Electrophilicity_ev 8.33263795423957

OPENEYE_Name 1,2,3,6-tetrahydropyridin-1-ium

SMILES C1=CC[NH2+]CC1

Canonical_SMILES [NH2+]1CCC=CC1

InChI 1/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2/p+1/fC5H10N/h6H/q+1

InChI_3D 1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:16nCCCCCN+HHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s1;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;0,-.5,0;-1.3001,.2469,0;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 ChEBI47860_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p7.sdf

Formula	C₅H₁₀N
MW	84.14
InChIKey	FTAHXMZRJCZXDL-BCBLSWDANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	16
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	0.32
logP	1.0789
PSA	16.61
MR	31.2404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.43205
PM7_Total_Energy_ev	-928.29778
PM7_Electronic_Energy_ev	-4216.34084
PM7_Dipole_Debye	4.70097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.511
PM7_LUMO_Energy_ev	-4.109
PM7_COSMO_Area_square_ang	127.49
PM7_COSMO_Volue_cubic_ang	118.87
PM7_Electron_Affinity_ev	4.109
PM7_Ionization_Energy_ev	14.511
PM7_Energy_Gap_ev	10.402
PM7_Global_Hardness_ev	5.201
PM7_Global_Softness_ev	0.19227071716977504
PM7_Chemical_Potential_ev	-9.31
PM7_Electronigativity_ev	9.31
PM7_Back_Donation_Energy_ev	-1.30025
PM7_Electrophilicity_ev	8.33263795423957
OPENEYE_Name	1,2,3,6-tetrahydropyridin-1-ium
SMILES	C1=CC[NH2+]CC1
Canonical_SMILES	[NH2+]1CCC=CC1
InChI	1/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2/p+1/fC5H10N/h6H/q+1
InChI_3D	1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:16nCCCCCN+HHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s1;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;0,-.5,0;-1.3001,.2469,0;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	ChEBI47860_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p7.sdf