CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108532_p7 (9131)

Formula C₂₁H₂₃N₂

MW 303.43

InChIKey KHTVRVDYYAMNRK-WSNFJFIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.533

PSA 30.46

MR 102.895

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.1523

PM7_Total_Energy_ev -3254.10671

PM7_Electronic_Energy_ev -23881.98863

PM7_Dipole_Debye 4.60734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.416

PM7_LUMO_Energy_ev -3.676

PM7_COSMO_Area_square_ang 370.15

PM7_COSMO_Volue_cubic_ang 397.02

PM7_Electron_Affinity_ev 3.676

PM7_Ionization_Energy_ev 10.416

PM7_Energy_Gap_ev 6.74

PM7_Global_Hardness_ev 3.37

PM7_Global_Softness_ev 0.29673590504451036

PM7_Chemical_Potential_ev -7.046

PM7_Electronigativity_ev 7.046

PM7_Back_Donation_Energy_ev -0.8425

PM7_Electrophilicity_ev 7.365892581602374

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

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3cccc(c3)N

Canonical_SMILES Nc1cccc(c1)C#CCC[N@@H+]1CCC(=CC1)c1ccccc1

InChI 1/C21H22N2/c22-21-11-6-8-18(17-21)7-4-5-14-23-15-12-20(13-16-23)19-9-2-1-3-10-19/h1-3,6,8-12,17H,5,13-16,22H2/p+1/fC21H23N2/h23H/q+1

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

AuxInfo 1/1/N:3,4,5,2,20,6,1,7,8,9,10,15,18,21,17,19,11,12,13,16,14,23,22/E:(2,3)(9,10)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;s6;;s1s7d11;d8s9;d10s11;;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;s22;/rC:-3.0604,5.6431,0;-2.4161,4.8783,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-5.3371,6.9957,0;-4.6894,6.2337,0;-.8675,-1.5077,0;.8675,-1.5077,0;-4.9965,7.9415,0;-3.3641,7.3536,0;-3.7047,6.4079,0;0,-1,0;-4.0083,8.1252,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-3.6695,9.0661,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-5.829,6.9065,0;-4.8588,5.7633,0;-1.3012,-1.259,0;1.3012,-1.259,0;-5.3203,8.3224,0;-2.8718,7.4407,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.9922,9.448,0;-3.1774,9.1546,0;.3221,2.3928,0;

Duplicates CHEMBL108532_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108532_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108532_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108532_p7.sdf

Formula	C₂₁H₂₃N₂
MW	303.43
InChIKey	KHTVRVDYYAMNRK-WSNFJFIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.533
PSA	30.46
MR	102.895
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.1523
PM7_Total_Energy_ev	-3254.10671
PM7_Electronic_Energy_ev	-23881.98863
PM7_Dipole_Debye	4.60734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.416
PM7_LUMO_Energy_ev	-3.676
PM7_COSMO_Area_square_ang	370.15
PM7_COSMO_Volue_cubic_ang	397.02
PM7_Electron_Affinity_ev	3.676
PM7_Ionization_Energy_ev	10.416
PM7_Energy_Gap_ev	6.74
PM7_Global_Hardness_ev	3.37
PM7_Global_Softness_ev	0.29673590504451036
PM7_Chemical_Potential_ev	-7.046
PM7_Electronigativity_ev	7.046
PM7_Back_Donation_Energy_ev	-0.8425
PM7_Electrophilicity_ev	7.365892581602374
OPENEYE_Name	3-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]aniline
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3cccc(c3)N
Canonical_SMILES	Nc1cccc(c1)C#CCC[N@@H+]1CCC(=CC1)c1ccccc1
InChI	1/C21H22N2/c22-21-11-6-8-18(17-21)7-4-5-14-23-15-12-20(13-16-23)19-9-2-1-3-10-19/h1-3,6,8-12,17H,5,13-16,22H2/p+1/fC21H23N2/h23H/q+1
InChI_3D	1S/C21H22N2/c22-21-11-6-8-18(17-21)7-4-5-14-23-15-12-20(13-16-23)19-9-2-1-3-10-19/h1-3,6,8-12,17H,5,13-16,22H2/p+1
AuxInfo	1/1/N:3,4,5,2,20,6,1,7,8,9,10,15,18,21,17,19,11,12,13,16,14,23,22/E:(2,3)(9,10)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;s6;;s1s7d11;d8s9;d10s11;;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;s22;/rC:-3.0604,5.6431,0;-2.4161,4.8783,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-5.3371,6.9957,0;-4.6894,6.2337,0;-.8675,-1.5077,0;.8675,-1.5077,0;-4.9965,7.9415,0;-3.3641,7.3536,0;-3.7047,6.4079,0;0,-1,0;-4.0083,8.1252,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-3.6695,9.0661,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-5.829,6.9065,0;-4.8588,5.7633,0;-1.3012,-1.259,0;1.3012,-1.259,0;-5.3203,8.3224,0;-2.8718,7.4407,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.9922,9.448,0;-3.1774,9.1546,0;.3221,2.3928,0;
Duplicates	CHEMBL108532_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108532_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108532_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108532_p7.sdf