CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108530_p7 (9127)

Formula C₂₂H₂₄NO

MW 318.44

InChIKey DRTKYNKXTWRNKR-FJRAELOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.3782

PSA 13.67

MR 104.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.85536

PM7_Total_Energy_ev -3499.11833

PM7_Electronic_Energy_ev -25624.53311

PM7_Dipole_Debye 6.8563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.987

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 385.53

PM7_COSMO_Volue_cubic_ang 414.22

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 10.987

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -7.321

PM7_Electronigativity_ev 7.321

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 7.310016503000545

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

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)C#CCC[N@@H+]1CCC(=CC1)c1ccccc1

InChI 1/C22H23NO/c1-24-22-12-10-19(11-13-22)7-5-6-16-23-17-14-21(15-18-23)20-8-3-2-4-9-20/h2-4,8-14H,6,15-18H2,1H3/p+1/fC22H24NO/h23H/q+1

InChI_3D 1S/C22H23NO/c1-24-22-12-10-19(11-13-22)7-5-6-16-23-17-14-21(15-18-23)20-8-3-2-4-9-20/h2-4,8-14H,6,15-18H2,1H3/p+1

AuxInfo 1/1/N:20,3,4,5,2,21,1,8,9,6,7,10,11,15,18,22,17,19,12,13,16,14,23,24/E:(3,4)(8,9)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;s1s6d7;d8s9;s10d11;;s13d15;s15;s16;s18;;s2;s21;s17s19s22;s14s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:-3.0604,5.6431,0;-2.4161,4.8783,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-4.6887,6.2294,0;-3.3618,7.3473,0;-.8675,-1.5077,0;.8675,-1.5077,0;-5.3363,6.9982,0;-4.0094,8.116,0;-3.7047,6.4079,0;0,-1,0;-5,7.9454,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-6.6287,8.5346,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-5.6443,8.7102,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-4.8581,5.759,0;-2.8694,7.4344,0;-1.3012,-1.259,0;1.3012,-1.259,0;-5.8283,6.9089,0;-3.8379,8.5857,0;-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;-6.5409,8.0423,0;-6.7165,9.0268,0;-7.121,8.4468,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL108530_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p7.sdf

Formula	C₂₂H₂₄NO
MW	318.44
InChIKey	DRTKYNKXTWRNKR-FJRAELOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.3782
PSA	13.67
MR	104.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.85536
PM7_Total_Energy_ev	-3499.11833
PM7_Electronic_Energy_ev	-25624.53311
PM7_Dipole_Debye	6.8563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.987
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	385.53
PM7_COSMO_Volue_cubic_ang	414.22
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	10.987
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-7.321
PM7_Electronigativity_ev	7.321
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	7.310016503000545
OPENEYE_Name	(1~{R})-1-[4-(4-methoxyphenyl)but-3-ynyl]-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)C#CCC[N@@H+]1CCC(=CC1)c1ccccc1
InChI	1/C22H23NO/c1-24-22-12-10-19(11-13-22)7-5-6-16-23-17-14-21(15-18-23)20-8-3-2-4-9-20/h2-4,8-14H,6,15-18H2,1H3/p+1/fC22H24NO/h23H/q+1
InChI_3D	1S/C22H23NO/c1-24-22-12-10-19(11-13-22)7-5-6-16-23-17-14-21(15-18-23)20-8-3-2-4-9-20/h2-4,8-14H,6,15-18H2,1H3/p+1
AuxInfo	1/1/N:20,3,4,5,2,21,1,8,9,6,7,10,11,15,18,22,17,19,12,13,16,14,23,24/E:(3,4)(8,9)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;s1s6d7;d8s9;s10d11;;s13d15;s15;s16;s18;;s2;s21;s17s19s22;s14s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:-3.0604,5.6431,0;-2.4161,4.8783,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-4.6887,6.2294,0;-3.3618,7.3473,0;-.8675,-1.5077,0;.8675,-1.5077,0;-5.3363,6.9982,0;-4.0094,8.116,0;-3.7047,6.4079,0;0,-1,0;-5,7.9454,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-6.6287,8.5346,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-5.6443,8.7102,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-4.8581,5.759,0;-2.8694,7.4344,0;-1.3012,-1.259,0;1.3012,-1.259,0;-5.8283,6.9089,0;-3.8379,8.5857,0;-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;-6.5409,8.0423,0;-6.7165,9.0268,0;-7.121,8.4468,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL108530_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p7.sdf