CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108531_p0 (9128)

Formula C₂₁H₂₂N₂

MW 302.42

InChIKey STFIELBPKGAKNX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.3188

PSA 29.26

MR 101.932

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.19663

PM7_Total_Energy_ev -3246.72794

PM7_Electronic_Energy_ev -23423.32758

PM7_Dipole_Debye 3.17728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev 0.023

PM7_COSMO_Area_square_ang 367.67

PM7_COSMO_Volue_cubic_ang 391.03

PM7_Electron_Affinity_ev -0.023

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.1225

PM7_Electronigativity_ev 4.1225

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.049813804124955

OPENEYE_Name 4-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]aniline

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc(cc3)N

Canonical_SMILES Nc1ccc(cc1)C#CCCN1CCC(=CC1)c1ccccc1

InChI 1/C21H22N2/c22-21-11-9-18(10-12-21)6-4-5-15-23-16-13-20(14-17-23)19-7-2-1-3-8-19/h1-3,7-13H,5,14-17,22H2

InChI_3D 1S/C21H22N2/c22-21-11-9-18(10-12-21)6-4-5-15-23-16-13-20(14-17-23)19-7-2-1-3-8-19/h1-3,7-13H,5,14-17,22H2

AuxInfo 1/0/N:3,4,5,2,20,1,8,9,6,7,10,11,15,18,21,17,19,12,13,16,14,23,22/E:(2,3)(7,8)(9,10)(11,12)/rA:45cCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;s1s6d7;d8s9;s10d11;;s13d15;s15;s16;s18;s2;s20;s17s19s21;s14;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:0,6.0104,0;0,5.0104,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,8.5131,0;.8675,8.5131,0;0,7.0104,0;0,-1,0;0,9.0208,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;0,10.0208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3013,8.7618,0;1.3012,8.7618,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.433,10.2708,0;.433,10.2708,0;

Duplicates CHEMBL108531_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108531_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108531_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108531_p0.sdf

Formula	C₂₁H₂₂N₂
MW	302.42
InChIKey	STFIELBPKGAKNX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.3188
PSA	29.26
MR	101.932
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.19663
PM7_Total_Energy_ev	-3246.72794
PM7_Electronic_Energy_ev	-23423.32758
PM7_Dipole_Debye	3.17728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	0.023
PM7_COSMO_Area_square_ang	367.67
PM7_COSMO_Volue_cubic_ang	391.03
PM7_Electron_Affinity_ev	-0.023
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.1225
PM7_Electronigativity_ev	4.1225
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.049813804124955
OPENEYE_Name	4-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]aniline
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc(cc3)N
Canonical_SMILES	Nc1ccc(cc1)C#CCCN1CCC(=CC1)c1ccccc1
InChI	1/C21H22N2/c22-21-11-9-18(10-12-21)6-4-5-15-23-16-13-20(14-17-23)19-7-2-1-3-8-19/h1-3,7-13H,5,14-17,22H2
InChI_3D	1S/C21H22N2/c22-21-11-9-18(10-12-21)6-4-5-15-23-16-13-20(14-17-23)19-7-2-1-3-8-19/h1-3,7-13H,5,14-17,22H2
AuxInfo	1/0/N:3,4,5,2,20,1,8,9,6,7,10,11,15,18,21,17,19,12,13,16,14,23,22/E:(2,3)(7,8)(9,10)(11,12)/rA:45cCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;s1s6d7;d8s9;s10d11;;s13d15;s15;s16;s18;s2;s20;s17s19s21;s14;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:0,6.0104,0;0,5.0104,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,8.5131,0;.8675,8.5131,0;0,7.0104,0;0,-1,0;0,9.0208,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;0,10.0208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3013,8.7618,0;1.3012,8.7618,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.433,10.2708,0;.433,10.2708,0;
Duplicates	CHEMBL108531_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108531_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108531_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108531_p0.sdf