CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2705_p0 (776)

Formula C₁₀H₁₂N₂

MW 160.22

InChIKey SOPPBXUYQGUQHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.001

PSA 24.92

MR 52.5597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.9081

PM7_Total_Energy_ev -1761.80858

PM7_Electronic_Energy_ev -10092.33023

PM7_Dipole_Debye 3.7718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 199.14

PM7_COSMO_Volue_cubic_ang 206.42

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 2.5008692590987867

OPENEYE_Name 3-[(2~{S})-1,2,3,6-tetrahydropyridin-2-yl]pyridine

SMILES c1cc(cnc1)C2CC=CCN2

Canonical_SMILES C1=CC[C@H](NC1)c1cccnc1

InChI 1/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2

InChI_3D 1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/t10-/m0/s1

AuxInfo 1/0/N:6,7,1,2,8,3,9,4,5,10,11,12/rA:24cCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;s6;s7;s5s8;d3s4;s9s10;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.7103,.7364,0;4.3558,-.0275,0;2.7251,.5651,0;4.0124,-.9723,0;2.3818,-.3797,0;0,2.0104,0;3.0237,-1.1531,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8811,1.2063,0;4.848,.0603,0;2.2327,.6521,0;2.7258,1.0651,0;4.5051,-1.0579,0;4.0147,-1.4723,0;2.0591,-.7616,0;2.8529,-1.6231,0;

Duplicates ChEBI2705_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p0.sdf

Formula	C₁₀H₁₂N₂
MW	160.22
InChIKey	SOPPBXUYQGUQHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.001
PSA	24.92
MR	52.5597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.9081
PM7_Total_Energy_ev	-1761.80858
PM7_Electronic_Energy_ev	-10092.33023
PM7_Dipole_Debye	3.7718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	199.14
PM7_COSMO_Volue_cubic_ang	206.42
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	2.5008692590987867
OPENEYE_Name	3-[(2~{S})-1,2,3,6-tetrahydropyridin-2-yl]pyridine
SMILES	c1cc(cnc1)C2CC=CCN2
Canonical_SMILES	C1=CC[C@H](NC1)c1cccnc1
InChI	1/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2
InChI_3D	1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/t10-/m0/s1
AuxInfo	1/0/N:6,7,1,2,8,3,9,4,5,10,11,12/rA:24cCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;s6;s7;s5s8;d3s4;s9s10;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.7103,.7364,0;4.3558,-.0275,0;2.7251,.5651,0;4.0124,-.9723,0;2.3818,-.3797,0;0,2.0104,0;3.0237,-1.1531,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8811,1.2063,0;4.848,.0603,0;2.2327,.6521,0;2.7258,1.0651,0;4.5051,-1.0579,0;4.0147,-1.4723,0;2.0591,-.7616,0;2.8529,-1.6231,0;
Duplicates	ChEBI2705_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p0.sdf