CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103225_s0_p0 (3330)

Formula C₁₂H₁₈N₂

MW 190.29

InChIKey WQDQDLHATTVJSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

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 2.09

logP 2.3486

PSA 16.13

MR 62.901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.67702

PM7_Total_Energy_ev -2089.22674

PM7_Electronic_Energy_ev -13669.20229

PM7_Dipole_Debye 2.17039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 241.8

PM7_COSMO_Volue_cubic_ang 258.71

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.944

PM7_Global_Hardness_ev 4.472

PM7_Global_Softness_ev 0.22361359570661896

PM7_Chemical_Potential_ev -4.391

PM7_Electronigativity_ev 4.391

PM7_Back_Donation_Energy_ev -1.118

PM7_Electrophilicity_ev 2.1557335644007156

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

SMILES c1cc(ncc1C2CCCN2C)CC

Canonical_SMILES CCc1ccc(cn1)[C@@H]1CCCN1C

InChI 1/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3

InChI_3D 1S/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:10,11,12,6,7,1,2,8,3,4,5,9,13,14/rA:32cCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5s10;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;/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;-2.6025,2.4976,0;3.4991,.2671,0;-1.735,2.0001,0;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;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;3.7911,-.1388,0;3.905,.5591,0;3.2071,.673,0;-1.9837,1.5664,0;-1.4863,2.4339,0;

Duplicates CHEMBL103225_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p0.sdf

Formula	C₁₂H₁₈N₂
MW	190.29
InChIKey	WQDQDLHATTVJSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
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	2.09
logP	2.3486
PSA	16.13
MR	62.901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.67702
PM7_Total_Energy_ev	-2089.22674
PM7_Electronic_Energy_ev	-13669.20229
PM7_Dipole_Debye	2.17039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	241.8
PM7_COSMO_Volue_cubic_ang	258.71
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.944
PM7_Global_Hardness_ev	4.472
PM7_Global_Softness_ev	0.22361359570661896
PM7_Chemical_Potential_ev	-4.391
PM7_Electronigativity_ev	4.391
PM7_Back_Donation_Energy_ev	-1.118
PM7_Electrophilicity_ev	2.1557335644007156
OPENEYE_Name	2-ethyl-5-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]pyridine
SMILES	c1cc(ncc1C2CCCN2C)CC
Canonical_SMILES	CCc1ccc(cn1)[C@@H]1CCCN1C
InChI	1/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3
InChI_3D	1S/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:10,11,12,6,7,1,2,8,3,4,5,9,13,14/rA:32cCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5s10;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;/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;-2.6025,2.4976,0;3.4991,.2671,0;-1.735,2.0001,0;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;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;3.7911,-.1388,0;3.905,.5591,0;3.2071,.673,0;-1.9837,1.5664,0;-1.4863,2.4339,0;
Duplicates	CHEMBL103225_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p0.sdf