CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2705_p7 (777)

Formula C₁₀H₁₃N₂

MW 161.23

InChIKey SOPPBXUYQGUQHE-XUMDBLKRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.2152

PSA 29.5

MR 53.5224

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.84051

PM7_Total_Energy_ev -1768.75496

PM7_Electronic_Energy_ev -10374.62417

PM7_Dipole_Debye 7.40801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.873

PM7_LUMO_Energy_ev -4.336

PM7_COSMO_Area_square_ang 197.89

PM7_COSMO_Volue_cubic_ang 207.08

PM7_Electron_Affinity_ev 4.336

PM7_Ionization_Energy_ev 13.873

PM7_Energy_Gap_ev 9.537

PM7_Global_Hardness_ev 4.7685

PM7_Global_Softness_ev 0.2097095522701059

PM7_Chemical_Potential_ev -9.1045

PM7_Electronigativity_ev 9.1045

PM7_Back_Donation_Energy_ev -1.192125

PM7_Electrophilicity_ev 8.691613741218413

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

SMILES c1cc(cnc1)C2CC=CC[NH2+]2

Canonical_SMILES C1C=CC[C@H]([NH2+]1)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/p+1/fC10H13N2/h12H/q+1

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/p+1/t10-/m0/s1

AuxInfo 1/1/N:6,7,1,2,8,3,9,4,5,10,11,12/F:m/rA:25cCCCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;s6;s7;s5s8;d3s4;s9s10;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s10;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.7138,-1.4917,0;3.0751,-2.2612,0;3.3721,-.5518,0;2.0847,-2.0891,0;2.3818,-.3797,0;0,2.0104,0;1.7331,-1.1475,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2064,-1.5773,0;3.248,-2.7303,0;3.3714,-.0518,0;3.8645,-.4647,0;2.087,-2.5891,0;1.5929,-2.1791,0;2.5525,.0902,0;1.3012,-1.3994,0;1.4115,-.7646,0;

Duplicates ChEBI2705_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p7.sdf

Formula	C₁₀H₁₃N₂
MW	161.23
InChIKey	SOPPBXUYQGUQHE-XUMDBLKRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.2152
PSA	29.5
MR	53.5224
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.84051
PM7_Total_Energy_ev	-1768.75496
PM7_Electronic_Energy_ev	-10374.62417
PM7_Dipole_Debye	7.40801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.873
PM7_LUMO_Energy_ev	-4.336
PM7_COSMO_Area_square_ang	197.89
PM7_COSMO_Volue_cubic_ang	207.08
PM7_Electron_Affinity_ev	4.336
PM7_Ionization_Energy_ev	13.873
PM7_Energy_Gap_ev	9.537
PM7_Global_Hardness_ev	4.7685
PM7_Global_Softness_ev	0.2097095522701059
PM7_Chemical_Potential_ev	-9.1045
PM7_Electronigativity_ev	9.1045
PM7_Back_Donation_Energy_ev	-1.192125
PM7_Electrophilicity_ev	8.691613741218413
OPENEYE_Name	3-[(2~{S})-1,2,3,6-tetrahydropyridin-1-ium-2-yl]pyridine
SMILES	c1cc(cnc1)C2CC=CC[NH2+]2
Canonical_SMILES	C1C=CC[C@H]([NH2+]1)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/p+1/fC10H13N2/h12H/q+1
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/p+1/t10-/m0/s1
AuxInfo	1/1/N:6,7,1,2,8,3,9,4,5,10,11,12/F:m/rA:25cCCCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;s6;s7;s5s8;d3s4;s9s10;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s10;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.7138,-1.4917,0;3.0751,-2.2612,0;3.3721,-.5518,0;2.0847,-2.0891,0;2.3818,-.3797,0;0,2.0104,0;1.7331,-1.1475,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2064,-1.5773,0;3.248,-2.7303,0;3.3714,-.0518,0;3.8645,-.4647,0;2.087,-2.5891,0;1.5929,-2.1791,0;2.5525,.0902,0;1.3012,-1.3994,0;1.4115,-.7646,0;
Duplicates	ChEBI2705_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2705_p7.sdf