CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109101_p7 (9751)

Formula C₂₀H₂₂N₃

MW 304.41

InChIKey LPLZFZAIOWVRTJ-FWGDNWQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.928

PSA 43.35

MR 100.69

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.51738

PM7_Total_Energy_ev -3303.68275

PM7_Electronic_Energy_ev -23963.27827

PM7_Dipole_Debye 1.72314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.698

PM7_LUMO_Energy_ev -3.6

PM7_COSMO_Area_square_ang 366.06

PM7_COSMO_Volue_cubic_ang 391.27

PM7_Electron_Affinity_ev 3.6

PM7_Ionization_Energy_ev 10.698

PM7_Energy_Gap_ev 7.098

PM7_Global_Hardness_ev 3.549

PM7_Global_Softness_ev 0.2817695125387433

PM7_Chemical_Potential_ev -7.149

PM7_Electronigativity_ev 7.149

PM7_Back_Donation_Energy_ev -0.88725

PM7_Electrophilicity_ev 7.200366441251057

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

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc(cn3)N

Canonical_SMILES Nc1ccc(nc1)C#CCC[N@@H+]1CCC(=CC1)c1ccccc1

InChI 1/C20H21N3/c21-19-9-10-20(22-16-19)8-4-5-13-23-14-11-18(12-15-23)17-6-2-1-3-7-17/h1-3,6-7,9-11,16H,5,12-15,21H2/p+1/fC20H22N3/h23H/q+1

InChI_3D 1S/C20H21N3/c21-19-9-10-20(22-16-19)8-4-5-13-23-14-11-18(12-15-23)17-6-2-1-3-7-17/h1-3,6-7,9-11,16H,5,12-15,21H2/p+1

AuxInfo 1/1/N:3,4,5,2,19,7,8,1,9,6,14,17,20,16,18,10,12,15,13,11,23,21,22/E:(2,3)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6;d7s8;s9d10;;s12d14;s14;s15;s17;s2;s19;s10d11;s16s18s20;s13;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s22;/rC:-1.735,2.0001,0;-2.6025,2.4976,0;-7.5775,9.0793,0;-6.592,8.9095,0;-8.2217,8.3145,0;-.8675,.4975,0;-6.2472,7.9652,0;-7.877,7.3702,0;;.8675,1.5027,0;-.8675,1.5027,0;-6.888,7.1908,0;.8675,.4975,0;-5.5596,6.0817,0;-6.5451,6.2515,0;-5.2148,5.1374,0;-7.1893,5.4866,0;-6.8446,4.5424,0;-3.47,2.995,0;-4.3375,3.4925,0;0,2.0104,0;-5.8556,4.363,0;1.7328,-.0038,0;-7.7489,9.549,0;-6.2715,9.2933,0;-8.7141,8.4015,0;-1.3001,.2469,0;-5.7545,7.8804,0;-8.1992,6.9878,0;0,-.5,0;1.3012,1.7514,0;-5.2391,6.4655,0;-4.7826,5.3887,0;-4.8916,4.756,0;-7.6223,5.2366,0;-7.5104,5.87,0;-6.8461,4.0424,0;-7.3371,4.4561,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.5862,3.0587,0;-4.0888,3.9262,0;2.1662,.2456,0;1.7321,-.5038,0;-6.0271,3.8933,0;

Duplicates CHEMBL109101_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p7.sdf

Formula	C₂₀H₂₂N₃
MW	304.41
InChIKey	LPLZFZAIOWVRTJ-FWGDNWQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.928
PSA	43.35
MR	100.69
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.51738
PM7_Total_Energy_ev	-3303.68275
PM7_Electronic_Energy_ev	-23963.27827
PM7_Dipole_Debye	1.72314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.698
PM7_LUMO_Energy_ev	-3.6
PM7_COSMO_Area_square_ang	366.06
PM7_COSMO_Volue_cubic_ang	391.27
PM7_Electron_Affinity_ev	3.6
PM7_Ionization_Energy_ev	10.698
PM7_Energy_Gap_ev	7.098
PM7_Global_Hardness_ev	3.549
PM7_Global_Softness_ev	0.2817695125387433
PM7_Chemical_Potential_ev	-7.149
PM7_Electronigativity_ev	7.149
PM7_Back_Donation_Energy_ev	-0.88725
PM7_Electrophilicity_ev	7.200366441251057
OPENEYE_Name	6-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]pyridin-3-amine
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc(cn3)N
Canonical_SMILES	Nc1ccc(nc1)C#CCC[N@@H+]1CCC(=CC1)c1ccccc1
InChI	1/C20H21N3/c21-19-9-10-20(22-16-19)8-4-5-13-23-14-11-18(12-15-23)17-6-2-1-3-7-17/h1-3,6-7,9-11,16H,5,12-15,21H2/p+1/fC20H22N3/h23H/q+1
InChI_3D	1S/C20H21N3/c21-19-9-10-20(22-16-19)8-4-5-13-23-14-11-18(12-15-23)17-6-2-1-3-7-17/h1-3,6-7,9-11,16H,5,12-15,21H2/p+1
AuxInfo	1/1/N:3,4,5,2,19,7,8,1,9,6,14,17,20,16,18,10,12,15,13,11,23,21,22/E:(2,3)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6;d7s8;s9d10;;s12d14;s14;s15;s17;s2;s19;s10d11;s16s18s20;s13;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s22;/rC:-1.735,2.0001,0;-2.6025,2.4976,0;-7.5775,9.0793,0;-6.592,8.9095,0;-8.2217,8.3145,0;-.8675,.4975,0;-6.2472,7.9652,0;-7.877,7.3702,0;;.8675,1.5027,0;-.8675,1.5027,0;-6.888,7.1908,0;.8675,.4975,0;-5.5596,6.0817,0;-6.5451,6.2515,0;-5.2148,5.1374,0;-7.1893,5.4866,0;-6.8446,4.5424,0;-3.47,2.995,0;-4.3375,3.4925,0;0,2.0104,0;-5.8556,4.363,0;1.7328,-.0038,0;-7.7489,9.549,0;-6.2715,9.2933,0;-8.7141,8.4015,0;-1.3001,.2469,0;-5.7545,7.8804,0;-8.1992,6.9878,0;0,-.5,0;1.3012,1.7514,0;-5.2391,6.4655,0;-4.7826,5.3887,0;-4.8916,4.756,0;-7.6223,5.2366,0;-7.5104,5.87,0;-6.8461,4.0424,0;-7.3371,4.4561,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.5862,3.0587,0;-4.0888,3.9262,0;2.1662,.2456,0;1.7321,-.5038,0;-6.0271,3.8933,0;
Duplicates	CHEMBL109101_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109101_p7.sdf