CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108561 (9171)

Formula C₁₄H₂₃N

MW 205.34

InChIKey FZPXKEPZZOEPGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.0932

PSA 3.24

MR 69.491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.10052

PM7_Total_Energy_ev -2216.54575

PM7_Electronic_Energy_ev -15785.67408

PM7_Dipole_Debye 2.60532

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.759

PM7_LUMO_Energy_ev 0.61

PM7_COSMO_Area_square_ang 271.99

PM7_COSMO_Volue_cubic_ang 299.1

PM7_Electron_Affinity_ev -0.61

PM7_Ionization_Energy_ev 7.759

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -3.5745

PM7_Electronigativity_ev 3.5745

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 1.5267117039072768

OPENEYE_Name ~{N},~{N}-dibutylaniline

SMILES c1ccc(cc1)N(CCCC)CCCC

Canonical_SMILES CCCCN(c1ccccc1)CCCC

InChI 1/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3

InChI_3D 1S/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,11,12,1,2,3,4,5,13,14,6,15/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/rA:38nCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;s10;s11;s12;s6s13s14;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,5.0104,0;3.4641,5.0104,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-3.8971,5.2604,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;-2.8481,4.0774,0;-2.3481,4.9434,0;2.3481,4.9434,0;2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;1.4821,4.4434,0;1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;.616,3.9434,0;1.116,3.0774,0;

Duplicates CHEMBL108561

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108561.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108561.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108561.sdf

Formula	C₁₄H₂₃N
MW	205.34
InChIKey	FZPXKEPZZOEPGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.0932
PSA	3.24
MR	69.491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.10052
PM7_Total_Energy_ev	-2216.54575
PM7_Electronic_Energy_ev	-15785.67408
PM7_Dipole_Debye	2.60532
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.759
PM7_LUMO_Energy_ev	0.61
PM7_COSMO_Area_square_ang	271.99
PM7_COSMO_Volue_cubic_ang	299.1
PM7_Electron_Affinity_ev	-0.61
PM7_Ionization_Energy_ev	7.759
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-3.5745
PM7_Electronigativity_ev	3.5745
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	1.5267117039072768
OPENEYE_Name	~{N},~{N}-dibutylaniline
SMILES	c1ccc(cc1)N(CCCC)CCCC
Canonical_SMILES	CCCCN(c1ccccc1)CCCC
InChI	1/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3
InChI_3D	1S/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,11,12,1,2,3,4,5,13,14,6,15/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/rA:38nCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;s10;s11;s12;s6s13s14;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,5.0104,0;3.4641,5.0104,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-3.8971,5.2604,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;-2.8481,4.0774,0;-2.3481,4.9434,0;2.3481,4.9434,0;2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;1.4821,4.4434,0;1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;.616,3.9434,0;1.116,3.0774,0;
Duplicates	CHEMBL108561
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108561.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108561.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108561.sdf