CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103623_p7 (3737)

Formula C₂₂H₂₃NO₂

MW 333.43

InChIKey NNHFTYXKYCVPFN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 4.3772

PSA 41.74

MR 106.434

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.63597

PM7_Total_Energy_ev -3786.81604

PM7_Electronic_Energy_ev -30035.17452

PM7_Dipole_Debye 20.00852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 366.25

PM7_COSMO_Volue_cubic_ang 432.06

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 7.179

PM7_Global_Hardness_ev 3.5895

PM7_Global_Softness_ev 0.2785903329154478

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -0.897375

PM7_Electrophilicity_ev 2.8125842387519153

OPENEYE_Name (1~{S})-1-(4,4-diphenylbut-3-enyl)-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate

SMILES c1ccc(cc1)C(=CCC[NH+]2CC(=CCC2)C(=O)[O-])c3ccccc3

Canonical_SMILES OC(=O)C1=CCC[N@@H+](C1)CCC=C(c1ccccc1)c1ccccc1

InChI 1/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)/f/h23H

InChI_3D 1S/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,18,21,7,8,9,10,13,15,20,22,19,11,12,14,16,17,23,24,25/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)(24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11s12d15;s14;s13;s14;s18;s15;s21;s19s20s22;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-4.0155,8.121,0;1.6261,6.479,0;-3.0315,8.2994,0;-4.3584,7.1816,0;1.2886,5.5376,0;.984,7.2456,0;-2.3839,7.5307,0;-3.7108,6.4128,0;.299,5.3611,0;-.0056,7.0691,0;-2.7202,6.5835,0;-.3531,6.126,0;;-.8675,.4975,0;-2.4161,4.8783,0;-2.0759,5.8187,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;-4.3377,8.5034,0;2.1183,6.5667,0;-2.8621,8.7698,0;-4.8508,7.0945,0;1.6113,5.1557,0;1.1547,7.7156,0;-1.8919,7.6199,0;-3.8822,5.9431,0;.1303,4.8904,0;-.3266,7.4525,0;0,-.5,0;-2.9083,4.7905,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;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;.3221,2.3928,0;

Duplicates CHEMBL103623_p7;CHEMBL556054_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p7.sdf

Formula	C₂₂H₂₃NO₂
MW	333.43
InChIKey	NNHFTYXKYCVPFN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	4.3772
PSA	41.74
MR	106.434
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.63597
PM7_Total_Energy_ev	-3786.81604
PM7_Electronic_Energy_ev	-30035.17452
PM7_Dipole_Debye	20.00852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	366.25
PM7_COSMO_Volue_cubic_ang	432.06
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	7.179
PM7_Global_Hardness_ev	3.5895
PM7_Global_Softness_ev	0.2785903329154478
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-0.897375
PM7_Electrophilicity_ev	2.8125842387519153
OPENEYE_Name	(1~{S})-1-(4,4-diphenylbut-3-enyl)-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate
SMILES	c1ccc(cc1)C(=CCC[NH+]2CC(=CCC2)C(=O)[O-])c3ccccc3
Canonical_SMILES	OC(=O)C1=CCC[N@@H+](C1)CCC=C(c1ccccc1)c1ccccc1
InChI	1/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)/f/h23H
InChI_3D	1S/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,18,21,7,8,9,10,13,15,20,22,19,11,12,14,16,17,23,24,25/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)(24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11s12d15;s14;s13;s14;s18;s15;s21;s19s20s22;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-4.0155,8.121,0;1.6261,6.479,0;-3.0315,8.2994,0;-4.3584,7.1816,0;1.2886,5.5376,0;.984,7.2456,0;-2.3839,7.5307,0;-3.7108,6.4128,0;.299,5.3611,0;-.0056,7.0691,0;-2.7202,6.5835,0;-.3531,6.126,0;;-.8675,.4975,0;-2.4161,4.8783,0;-2.0759,5.8187,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;-4.3377,8.5034,0;2.1183,6.5667,0;-2.8621,8.7698,0;-4.8508,7.0945,0;1.6113,5.1557,0;1.1547,7.7156,0;-1.8919,7.6199,0;-3.8822,5.9431,0;.1303,4.8904,0;-.3266,7.4525,0;0,-.5,0;-2.9083,4.7905,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;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;.3221,2.3928,0;
Duplicates	CHEMBL103623_p7;CHEMBL556054_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p7.sdf