CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100948 (997)

Formula C₁₈H₂₄N₂

MW 268.4

InChIKey TXNLQUKVUJITMX-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 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 1

XLogP3 0

XLogP 5.45

logP 4.7386

PSA 25.78

MR 86.008

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.80204

PM7_Total_Energy_ev -2907.74101

PM7_Electronic_Energy_ev -22261.55558

PM7_Dipole_Debye 0.00029

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 322.96

PM7_COSMO_Volue_cubic_ang 363.75

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 2.8677449396204717

OPENEYE_Name 4-~{tert}-butyl-2-(4-~{tert}-butyl-2-pyridyl)pyridine

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

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

InChI 1/C18H24N2/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6/h7-12H,1-6H3

InChI_3D 1S/C18H24N2/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6/h7-12H,1-6H3

AuxInfo 1/0/N:11,12,13,14,15,16,1,2,5,6,3,4,7,8,9,10,17,18,19,20/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;;;;;;;s7s11s12s13;s8s14s15s16;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;;3.2531,3.8759,0;.8675,1.5027,0;2.3856,2.3732,0;1,-1,0;0,-2,0;-1,-1,0;4.2531,5.6259,0;2.2531,5.6259,0;3.2531,6.6259,0;0,-1,0;3.2531,5.6259,0;0,2.0104,0;3.2531,1.8655,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;4.2531,5.1259,0;4.2531,6.1259,0;4.7531,5.6259,0;2.2531,6.1259,0;2.2531,5.1259,0;1.7531,5.6259,0;3.7531,6.6259,0;2.7531,6.6259,0;3.2531,7.1259,0;

Duplicates CHEMBL100948

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100948.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100948.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100948.sdf

Formula	C₁₈H₂₄N₂
MW	268.4
InChIKey	TXNLQUKVUJITMX-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	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	1
XLogP3	0
XLogP	5.45
logP	4.7386
PSA	25.78
MR	86.008
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.80204
PM7_Total_Energy_ev	-2907.74101
PM7_Electronic_Energy_ev	-22261.55558
PM7_Dipole_Debye	0.00029
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	322.96
PM7_COSMO_Volue_cubic_ang	363.75
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	2.8677449396204717
OPENEYE_Name	4-~{tert}-butyl-2-(4-~{tert}-butyl-2-pyridyl)pyridine
SMILES	c1cnc(cc1C(C)(C)C)c2cc(ccn2)C(C)(C)C
Canonical_SMILES	CC(c1ccnc(c1)c1nccc(c1)C(C)(C)C)(C)C
InChI	1/C18H24N2/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6/h7-12H,1-6H3
InChI_3D	1S/C18H24N2/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6/h7-12H,1-6H3
AuxInfo	1/0/N:11,12,13,14,15,16,1,2,5,6,3,4,7,8,9,10,17,18,19,20/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;;;;;;;s7s11s12s13;s8s14s15s16;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;;3.2531,3.8759,0;.8675,1.5027,0;2.3856,2.3732,0;1,-1,0;0,-2,0;-1,-1,0;4.2531,5.6259,0;2.2531,5.6259,0;3.2531,6.6259,0;0,-1,0;3.2531,5.6259,0;0,2.0104,0;3.2531,1.8655,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;4.2531,5.1259,0;4.2531,6.1259,0;4.7531,5.6259,0;2.2531,6.1259,0;2.2531,5.1259,0;1.7531,5.6259,0;3.7531,6.6259,0;2.7531,6.6259,0;3.2531,7.1259,0;
Duplicates	CHEMBL100948
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100948.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100948.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100948.sdf