CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37_p7 (70)

Formula C₉H₁₃N₂

MW 149.22

InChIKey MYKUKUCHPMASKF-ZZJPLESENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 11

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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.0491

PSA 29.5

MR 49.1894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.87819

PM7_Total_Energy_ev -1646.41482

PM7_Electronic_Energy_ev -9418.49769

PM7_Dipole_Debye 8.72642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.86

PM7_LUMO_Energy_ev -4.331

PM7_COSMO_Area_square_ang 190.03

PM7_COSMO_Volue_cubic_ang 196.04

PM7_Electron_Affinity_ev 4.331

PM7_Ionization_Energy_ev 13.86

PM7_Energy_Gap_ev 9.529

PM7_Global_Hardness_ev 4.7645

PM7_Global_Softness_ev 0.209885612341274

PM7_Chemical_Potential_ev -9.0955

PM7_Electronigativity_ev 9.0955

PM7_Back_Donation_Energy_ev -1.191125

PM7_Electrophilicity_ev 8.6817210882569

OPENEYE_Name 3-[(2~{R})-pyrrolidin-1-ium-2-yl]pyridine

SMILES c1cc(cnc1)C2CCC[NH2+]2

Canonical_SMILES C1CC[C@@H]([NH2+]1)c1cccnc1

InChI 1/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/fC9H13N2/h11H/q+1

InChI_3D 1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/t9-/m1/s1

AuxInfo 1/1/N:1,6,2,7,3,8,4,5,9,10,11/F:m/rA:24cCCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s5s7;d3s4;s8s9;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.3331,-1.6934,0;3.3335,-.6919,0;2.3811,-1.9995,0;2.3818,-.3797,0;0,2.0104,0;1.7907,-1.192,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8304,-1.6417,0;3.436,-2.1827,0;3.4384,-.203,0;3.8307,-.7447,0;2.5841,-2.4565,0;1.9484,-2.2499,0;2.5861,.0766,0;1.4197,-1.5272,0;1.4189,-.8576,0;

Duplicates ChEBI37_p7;ChEBI28313_p7;ChEBI189656_s0;ChEBI190184

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p7.sdf

Formula	C₉H₁₃N₂
MW	149.22
InChIKey	MYKUKUCHPMASKF-ZZJPLESENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	11
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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.0491
PSA	29.5
MR	49.1894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.87819
PM7_Total_Energy_ev	-1646.41482
PM7_Electronic_Energy_ev	-9418.49769
PM7_Dipole_Debye	8.72642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.86
PM7_LUMO_Energy_ev	-4.331
PM7_COSMO_Area_square_ang	190.03
PM7_COSMO_Volue_cubic_ang	196.04
PM7_Electron_Affinity_ev	4.331
PM7_Ionization_Energy_ev	13.86
PM7_Energy_Gap_ev	9.529
PM7_Global_Hardness_ev	4.7645
PM7_Global_Softness_ev	0.209885612341274
PM7_Chemical_Potential_ev	-9.0955
PM7_Electronigativity_ev	9.0955
PM7_Back_Donation_Energy_ev	-1.191125
PM7_Electrophilicity_ev	8.6817210882569
OPENEYE_Name	3-[(2~{R})-pyrrolidin-1-ium-2-yl]pyridine
SMILES	c1cc(cnc1)C2CCC[NH2+]2
Canonical_SMILES	C1CC[C@@H]([NH2+]1)c1cccnc1
InChI	1/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/fC9H13N2/h11H/q+1
InChI_3D	1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/t9-/m1/s1
AuxInfo	1/1/N:1,6,2,7,3,8,4,5,9,10,11/F:m/rA:24cCCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s5s7;d3s4;s8s9;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.3331,-1.6934,0;3.3335,-.6919,0;2.3811,-1.9995,0;2.3818,-.3797,0;0,2.0104,0;1.7907,-1.192,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8304,-1.6417,0;3.436,-2.1827,0;3.4384,-.203,0;3.8307,-.7447,0;2.5841,-2.4565,0;1.9484,-2.2499,0;2.5861,.0766,0;1.4197,-1.5272,0;1.4189,-.8576,0;
Duplicates	ChEBI37_p7;ChEBI28313_p7;ChEBI189656_s0;ChEBI190184
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p7.sdf