CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47859_p7_t0 (13844)

Formula C₅H₁₀N

MW 84.14

InChIKey VSWICNJIUPRZIK-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 0.39

logP 1.4265

PSA 16.61

MR 31.2404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.67267

PM7_Total_Energy_ev -928.28745

PM7_Electronic_Energy_ev -4228.55501

PM7_Dipole_Debye 3.51105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.243

PM7_LUMO_Energy_ev -4.377

PM7_COSMO_Area_square_ang 127.12

PM7_COSMO_Volue_cubic_ang 118.4

PM7_Electron_Affinity_ev 4.377

PM7_Ionization_Energy_ev 15.243

PM7_Energy_Gap_ev 10.866

PM7_Global_Hardness_ev 5.433

PM7_Global_Softness_ev 0.18406037180195103

PM7_Chemical_Potential_ev -9.81

PM7_Electronigativity_ev 9.81

PM7_Back_Donation_Energy_ev -1.35825

PM7_Electrophilicity_ev 8.85662617338487

OPENEYE_Name 1,2,3,4-tetrahydropyridin-1-ium

SMILES C1=C[NH2+]CCC1

Canonical_SMILES C1CC[NH2+]C=C1

InChI 1/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2/p+1/fC5H10N/h6H/q+1

InChI_3D 1S/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2/p+1

AuxInfo 1/1/N:3,1,4,2,5,6/F:m/rA:16nCCCCCN+HHHHHHHHHH/rB:d1;s1;s3;s4;s2s5;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI47859_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p7_t0.sdf

Formula	C₅H₁₀N
MW	84.14
InChIKey	VSWICNJIUPRZIK-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	0.39
logP	1.4265
PSA	16.61
MR	31.2404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.67267
PM7_Total_Energy_ev	-928.28745
PM7_Electronic_Energy_ev	-4228.55501
PM7_Dipole_Debye	3.51105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.243
PM7_LUMO_Energy_ev	-4.377
PM7_COSMO_Area_square_ang	127.12
PM7_COSMO_Volue_cubic_ang	118.4
PM7_Electron_Affinity_ev	4.377
PM7_Ionization_Energy_ev	15.243
PM7_Energy_Gap_ev	10.866
PM7_Global_Hardness_ev	5.433
PM7_Global_Softness_ev	0.18406037180195103
PM7_Chemical_Potential_ev	-9.81
PM7_Electronigativity_ev	9.81
PM7_Back_Donation_Energy_ev	-1.35825
PM7_Electrophilicity_ev	8.85662617338487
OPENEYE_Name	1,2,3,4-tetrahydropyridin-1-ium
SMILES	C1=C[NH2+]CCC1
Canonical_SMILES	C1CC[NH2+]C=C1
InChI	1/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2/p+1/fC5H10N/h6H/q+1
InChI_3D	1S/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2/p+1
AuxInfo	1/1/N:3,1,4,2,5,6/F:m/rA:16nCCCCCN+HHHHHHHHHH/rB:d1;s1;s3;s4;s2s5;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI47859_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p7_t0.sdf