CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37_p0 (69)

Formula C₉H₁₂N₂

MW 148.21

InChIKey MYKUKUCHPMASKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 24

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 1.45

logP 1.8349

PSA 24.92

MR 48.2267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.12774

PM7_Total_Energy_ev -1639.2841

PM7_Electronic_Energy_ev -9144.26173

PM7_Dipole_Debye 2.83309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 188.15

PM7_COSMO_Volue_cubic_ang 192.95

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 9.197

PM7_Global_Hardness_ev 4.5985

PM7_Global_Softness_ev 0.21746221593998044

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.149625

PM7_Electrophilicity_ev 2.405448760465369

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

SMILES c1cc(cnc1)C2CCCN2

Canonical_SMILES C1CN[C@H](C1)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

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/t9-/m1/s1

AuxInfo 1/0/N:1,6,2,7,3,8,4,5,9,10,11/rA:23cCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s5s7;d3s4;s8s9;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;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;1.2907,-1.1925,0;

Duplicates ChEBI37_p0;ChEBI28313_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p0.sdf

Formula	C₉H₁₂N₂
MW	148.21
InChIKey	MYKUKUCHPMASKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	24
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	1.45
logP	1.8349
PSA	24.92
MR	48.2267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.12774
PM7_Total_Energy_ev	-1639.2841
PM7_Electronic_Energy_ev	-9144.26173
PM7_Dipole_Debye	2.83309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	188.15
PM7_COSMO_Volue_cubic_ang	192.95
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	9.197
PM7_Global_Hardness_ev	4.5985
PM7_Global_Softness_ev	0.21746221593998044
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.149625
PM7_Electrophilicity_ev	2.405448760465369
OPENEYE_Name	3-[(2~{R})-pyrrolidin-2-yl]pyridine
SMILES	c1cc(cnc1)C2CCCN2
Canonical_SMILES	C1CN[C@H](C1)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
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/t9-/m1/s1
AuxInfo	1/0/N:1,6,2,7,3,8,4,5,9,10,11/rA:23cCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s5s7;d3s4;s8s9;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;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;1.2907,-1.1925,0;
Duplicates	ChEBI37_p0;ChEBI28313_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI37_p0.sdf