CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110488_p7 (11330)

Formula C₂₀H₂₁N₂

MW 289.4

InChIKey ODQASWLALUMZKF-XBQNHPKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.7646

PSA 17.33

MR 96.2857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.56662

PM7_Total_Energy_ev -3103.7501

PM7_Electronic_Energy_ev -22267.74412

PM7_Dipole_Debye 2.20612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.17

PM7_LUMO_Energy_ev -3.716

PM7_COSMO_Area_square_ang 351.77

PM7_COSMO_Volue_cubic_ang 376.84

PM7_Electron_Affinity_ev 3.716

PM7_Ionization_Energy_ev 12.17

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -7.943

PM7_Electronigativity_ev 7.943

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 7.462887272297137

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

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccccn3

Canonical_SMILES c1ccc(nc1)C#CCC[N@@H+]1CCC(=CC1)c1ccccc1

InChI 1/C20H20N2/c1-2-8-18(9-3-1)19-12-16-22(17-13-19)15-7-5-11-20-10-4-6-14-21-20/h1-4,6,8-10,12,14H,7,13,15-17H2/p+1/fC20H21N2/h22H/q+1

InChI_3D 1S/C20H20N2/c1-2-8-18(9-3-1)19-12-16-22(17-13-19)15-7-5-11-20-10-4-6-14-21-20/h1-4,6,8-10,12,14H,7,13,15-17H2/p+1

AuxInfo 1/1/N:3,4,5,6,2,7,19,9,10,8,1,14,17,11,20,16,18,13,15,12,21,22/E:(2,3)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s6;s4;d5;s7;s1d8;d9s10;;s13d14;s14;s15;s17;s2;s19;d11s12;s16s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:1.735,2.0001,0;2.6025,2.4976,0;10.7958,3.4668,0;10.1514,2.7021,0;10.4611,4.4092,0;;-.8675,.4975,0;.8675,.4975,0;9.1624,2.8815,0;9.4721,4.5886,0;-.8675,1.5027,0;.8675,1.5027,0;8.8177,3.8257,0;7.1894,3.2394,0;7.8337,4.0042,0;6.2003,3.4188,0;7.4991,4.9465,0;6.51,5.1259,0;3.47,2.995,0;4.3375,3.4925,0;0,2.0104,0;5.8556,4.363,0;11.2878,3.3776,0;10.3208,2.2316,0;10.7849,4.7902,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;8.8402,2.4991,0;9.3047,5.0598,0;-1.3012,1.7514,0;7.3588,2.769,0;6.1988,2.9188,0;5.7078,3.3325,0;7.502,5.4465,0;7.992,5.03,0;6.0792,5.3798,0;6.6842,5.5946,0;3.2213,3.4288,0;3.7187,2.5613,0;4.0888,3.9262,0;4.5862,3.0587,0;5.5369,4.7482,0;

Duplicates CHEMBL110488_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p7.sdf

Formula	C₂₀H₂₁N₂
MW	289.4
InChIKey	ODQASWLALUMZKF-XBQNHPKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.7646
PSA	17.33
MR	96.2857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.56662
PM7_Total_Energy_ev	-3103.7501
PM7_Electronic_Energy_ev	-22267.74412
PM7_Dipole_Debye	2.20612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.17
PM7_LUMO_Energy_ev	-3.716
PM7_COSMO_Area_square_ang	351.77
PM7_COSMO_Volue_cubic_ang	376.84
PM7_Electron_Affinity_ev	3.716
PM7_Ionization_Energy_ev	12.17
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-7.943
PM7_Electronigativity_ev	7.943
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	7.462887272297137
OPENEYE_Name	2-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]pyridine
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccccn3
Canonical_SMILES	c1ccc(nc1)C#CCC[N@@H+]1CCC(=CC1)c1ccccc1
InChI	1/C20H20N2/c1-2-8-18(9-3-1)19-12-16-22(17-13-19)15-7-5-11-20-10-4-6-14-21-20/h1-4,6,8-10,12,14H,7,13,15-17H2/p+1/fC20H21N2/h22H/q+1
InChI_3D	1S/C20H20N2/c1-2-8-18(9-3-1)19-12-16-22(17-13-19)15-7-5-11-20-10-4-6-14-21-20/h1-4,6,8-10,12,14H,7,13,15-17H2/p+1
AuxInfo	1/1/N:3,4,5,6,2,7,19,9,10,8,1,14,17,11,20,16,18,13,15,12,21,22/E:(2,3)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s6;s4;d5;s7;s1d8;d9s10;;s13d14;s14;s15;s17;s2;s19;d11s12;s16s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:1.735,2.0001,0;2.6025,2.4976,0;10.7958,3.4668,0;10.1514,2.7021,0;10.4611,4.4092,0;;-.8675,.4975,0;.8675,.4975,0;9.1624,2.8815,0;9.4721,4.5886,0;-.8675,1.5027,0;.8675,1.5027,0;8.8177,3.8257,0;7.1894,3.2394,0;7.8337,4.0042,0;6.2003,3.4188,0;7.4991,4.9465,0;6.51,5.1259,0;3.47,2.995,0;4.3375,3.4925,0;0,2.0104,0;5.8556,4.363,0;11.2878,3.3776,0;10.3208,2.2316,0;10.7849,4.7902,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;8.8402,2.4991,0;9.3047,5.0598,0;-1.3012,1.7514,0;7.3588,2.769,0;6.1988,2.9188,0;5.7078,3.3325,0;7.502,5.4465,0;7.992,5.03,0;6.0792,5.3798,0;6.6842,5.5946,0;3.2213,3.4288,0;3.7187,2.5613,0;4.0888,3.9262,0;4.5862,3.0587,0;5.5369,4.7482,0;
Duplicates	CHEMBL110488_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p7.sdf