CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100601 (632)

Formula C₁₈H₂₄N₂

MW 268.4

InChIKey UYZBYTZLYXZSKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 5.6

logP 4.8288

PSA 25.78

MR 86.242

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.74356

PM7_Total_Energy_ev -2907.80106

PM7_Electronic_Energy_ev -21178.00334

PM7_Dipole_Debye 0.3991

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 345.08

PM7_COSMO_Volue_cubic_ang 364.69

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 2.9679029337611733

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

SMILES c1cnc(cc1CCCC)c2cc(ccn2)CCCC

Canonical_SMILES CCCCc1ccnc(c1)c1nccc(c1)CCCC

InChI 1/C18H24N2/c1-3-5-7-15-9-11-19-17(13-15)18-14-16(8-6-4-2)10-12-20-18/h9-14H,3-8H2,1-2H3

InChI_3D 1S/C18H24N2/c1-3-5-7-15-9-11-19-17(13-15)18-14-16(8-6-4-2)10-12-20-18/h9-14H,3-8H2,1-2H3

AuxInfo 1/0/N:11,12,15,16,17,18,13,14,1,2,5,6,3,4,7,8,9,10,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:44nCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s3;s4s9;;;s7;s8;s11;s12;s13s15;s14s16;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;;2.6025,3.5028,0;.8675,1.5027,0;1.735,2.0001,0;-3,-1.75,0;2.6025,7.5028,0;0,-1.75,0;2.6025,4.5028,0;-2,-1.75,0;2.6025,6.5028,0;-1,-1.75,0;2.6025,5.5028,0;0,2.0104,0;2.6025,1.4924,0;-1.3001,.2469,0;3.9026,3.256,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;2.1025,7.5028,0;3.1025,7.5028,0;2.6025,8.0028,0;0,-2.25,0;.5,-1.75,0;2.1025,4.5028,0;3.1025,4.5028,0;-2,-1.25,0;-2,-2.25,0;3.1025,6.5028,0;2.1025,6.5028,0;-1,-2.25,0;-1,-1.25,0;2.1025,5.5028,0;3.1025,5.5028,0;

Duplicates CHEMBL100601

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100601.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100601.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100601.sdf

Formula	C₁₈H₂₄N₂
MW	268.4
InChIKey	UYZBYTZLYXZSKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	5.6
logP	4.8288
PSA	25.78
MR	86.242
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.74356
PM7_Total_Energy_ev	-2907.80106
PM7_Electronic_Energy_ev	-21178.00334
PM7_Dipole_Debye	0.3991
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	345.08
PM7_COSMO_Volue_cubic_ang	364.69
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	2.9679029337611733
OPENEYE_Name	4-butyl-2-(4-butyl-2-pyridyl)pyridine
SMILES	c1cnc(cc1CCCC)c2cc(ccn2)CCCC
Canonical_SMILES	CCCCc1ccnc(c1)c1nccc(c1)CCCC
InChI	1/C18H24N2/c1-3-5-7-15-9-11-19-17(13-15)18-14-16(8-6-4-2)10-12-20-18/h9-14H,3-8H2,1-2H3
InChI_3D	1S/C18H24N2/c1-3-5-7-15-9-11-19-17(13-15)18-14-16(8-6-4-2)10-12-20-18/h9-14H,3-8H2,1-2H3
AuxInfo	1/0/N:11,12,15,16,17,18,13,14,1,2,5,6,3,4,7,8,9,10,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:44nCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s3;s4s9;;;s7;s8;s11;s12;s13s15;s14s16;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;;2.6025,3.5028,0;.8675,1.5027,0;1.735,2.0001,0;-3,-1.75,0;2.6025,7.5028,0;0,-1.75,0;2.6025,4.5028,0;-2,-1.75,0;2.6025,6.5028,0;-1,-1.75,0;2.6025,5.5028,0;0,2.0104,0;2.6025,1.4924,0;-1.3001,.2469,0;3.9026,3.256,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;2.1025,7.5028,0;3.1025,7.5028,0;2.6025,8.0028,0;0,-2.25,0;.5,-1.75,0;2.1025,4.5028,0;3.1025,4.5028,0;-2,-1.25,0;-2,-2.25,0;3.1025,6.5028,0;2.1025,6.5028,0;-1,-2.25,0;-1,-1.25,0;2.1025,5.5028,0;3.1025,5.5028,0;
Duplicates	CHEMBL100601
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100601.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100601.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100601.sdf