CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103537_s0_p0 (3641)

Formula C₁₃H₂₀N₂

MW 204.31

InChIKey PRZWMEZZLSVZHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.7387

PSA 16.13

MR 67.708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.64697

PM7_Total_Energy_ev -2239.18489

PM7_Electronic_Energy_ev -15124.4415

PM7_Dipole_Debye 2.13827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 261.84

PM7_COSMO_Volue_cubic_ang 281.86

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 2.162596085011186

OPENEYE_Name 5-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]-2-propyl-pyridine

SMILES c1cc(ncc1C2CCCN2C)CCC

Canonical_SMILES CCCc1ccc(cn1)[C@@H]1CCCN1C

InChI 1/C13H20N2/c1-3-5-12-8-7-11(10-14-12)13-6-4-9-15(13)2/h7-8,10,13H,3-6,9H2,1-2H3

InChI_3D 1S/C13H20N2/c1-3-5-12-8-7-11(10-14-12)13-6-4-9-15(13)2/h7-8,10,13H,3-6,9H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:10,11,13,6,12,7,1,2,8,3,4,5,9,14,15/rA:35cCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5;s10s12;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7295,-1.6257,0;1.1435,-.8136,0;2.6807,-1.3172,0;1.7328,-.0038,0;-3.47,2.995,0;3.4991,.2671,0;-1.735,2.0001,0;-2.6025,2.4976,0;0,2.0104,0;2.6873,-.3169,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.296,-1.8747,0;1.9323,-2.0828,0;.7724,-.4784,0;.7711,-1.1473,0;2.7834,-1.8066,0;3.1782,-1.2673,0;1.9371,.4526,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;3.7911,-.1388,0;3.905,.5591,0;3.2071,.673,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;

Duplicates CHEMBL103537_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p0.sdf

Formula	C₁₃H₂₀N₂
MW	204.31
InChIKey	PRZWMEZZLSVZHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.7387
PSA	16.13
MR	67.708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.64697
PM7_Total_Energy_ev	-2239.18489
PM7_Electronic_Energy_ev	-15124.4415
PM7_Dipole_Debye	2.13827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	261.84
PM7_COSMO_Volue_cubic_ang	281.86
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	2.162596085011186
OPENEYE_Name	5-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]-2-propyl-pyridine
SMILES	c1cc(ncc1C2CCCN2C)CCC
Canonical_SMILES	CCCc1ccc(cn1)[C@@H]1CCCN1C
InChI	1/C13H20N2/c1-3-5-12-8-7-11(10-14-12)13-6-4-9-15(13)2/h7-8,10,13H,3-6,9H2,1-2H3
InChI_3D	1S/C13H20N2/c1-3-5-12-8-7-11(10-14-12)13-6-4-9-15(13)2/h7-8,10,13H,3-6,9H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:10,11,13,6,12,7,1,2,8,3,4,5,9,14,15/rA:35cCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5;s10s12;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7295,-1.6257,0;1.1435,-.8136,0;2.6807,-1.3172,0;1.7328,-.0038,0;-3.47,2.995,0;3.4991,.2671,0;-1.735,2.0001,0;-2.6025,2.4976,0;0,2.0104,0;2.6873,-.3169,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.296,-1.8747,0;1.9323,-2.0828,0;.7724,-.4784,0;.7711,-1.1473,0;2.7834,-1.8066,0;3.1782,-1.2673,0;1.9371,.4526,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;3.7911,-.1388,0;3.905,.5591,0;3.2071,.673,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;
Duplicates	CHEMBL103537_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p0.sdf