CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100338 (360)

Formula C₁₆H₂₀N₂

MW 240.35

InChIKey NGXQJERCPOHZOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.3904

PSA 25.78

MR 76.628

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.4349

PM7_Total_Energy_ev -2607.87039

PM7_Electronic_Energy_ev -18483.82865

PM7_Dipole_Debye 0.0025

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 296.83

PM7_COSMO_Volue_cubic_ang 320.63

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.9229529708648774

OPENEYE_Name 4-isopropyl-2-(4-isopropyl-2-pyridyl)pyridine

SMILES c1cnc(cc1C(C)C)c2cc(ccn2)C(C)C

Canonical_SMILES CC(c1ccnc(c1)c1nccc(c1)C(C)C)C

InChI 1/C16H20N2/c1-11(2)13-5-7-17-15(9-13)16-10-14(12(3)4)6-8-18-16/h5-12H,1-4H3

InChI_3D 1S/C16H20N2/c1-11(2)13-5-7-17-15(9-13)16-10-14(12(3)4)6-8-18-16/h5-12H,1-4H3

AuxInfo 1/0/N:11,12,13,14,1,2,5,6,3,4,15,16,7,8,9,10,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:38nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s3;s4s9;;;;;s7s11s12;s8s13s14;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:-.8675,.4975,0;3.4789,2.9898,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;;3.4701,1.9898,0;.8675,1.5027,0;1.735,2.0001,0;1,-1,0;-1,-1,0;5.4855,1.969,0;4.4753,.2428,0;0,-1,0;4.9804,1.1059,0;0,2.0104,0;1.735,3.0053,0;-1.3001,.2469,0;3.9137,3.2366,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;5.054,2.2215,0;5.9171,1.7164,0;5.7381,2.4005,0;4.9069,-.0097,0;4.0438,.4954,0;4.2228,-.1887,0;0,-1.5,0;5.412,.8534,0;

Duplicates CHEMBL100338

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100338.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100338.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100338.sdf

Formula	C₁₆H₂₀N₂
MW	240.35
InChIKey	NGXQJERCPOHZOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.3904
PSA	25.78
MR	76.628
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.4349
PM7_Total_Energy_ev	-2607.87039
PM7_Electronic_Energy_ev	-18483.82865
PM7_Dipole_Debye	0.0025
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	296.83
PM7_COSMO_Volue_cubic_ang	320.63
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.9229529708648774
OPENEYE_Name	4-isopropyl-2-(4-isopropyl-2-pyridyl)pyridine
SMILES	c1cnc(cc1C(C)C)c2cc(ccn2)C(C)C
Canonical_SMILES	CC(c1ccnc(c1)c1nccc(c1)C(C)C)C
InChI	1/C16H20N2/c1-11(2)13-5-7-17-15(9-13)16-10-14(12(3)4)6-8-18-16/h5-12H,1-4H3
InChI_3D	1S/C16H20N2/c1-11(2)13-5-7-17-15(9-13)16-10-14(12(3)4)6-8-18-16/h5-12H,1-4H3
AuxInfo	1/0/N:11,12,13,14,1,2,5,6,3,4,15,16,7,8,9,10,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:38nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s3;s4s9;;;;;s7s11s12;s8s13s14;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:-.8675,.4975,0;3.4789,2.9898,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;;3.4701,1.9898,0;.8675,1.5027,0;1.735,2.0001,0;1,-1,0;-1,-1,0;5.4855,1.969,0;4.4753,.2428,0;0,-1,0;4.9804,1.1059,0;0,2.0104,0;1.735,3.0053,0;-1.3001,.2469,0;3.9137,3.2366,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;5.054,2.2215,0;5.9171,1.7164,0;5.7381,2.4005,0;4.9069,-.0097,0;4.0438,.4954,0;4.2228,-.1887,0;0,-1.5,0;5.412,.8534,0;
Duplicates	CHEMBL100338
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100338.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100338.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100338.sdf