CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106341_s0_p0 (6665)

Formula C₂₂H₂₅NO₃

MW 351.44

InChIKey JWINUVCJZHJYBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.0504

PSA 47.56

MR 106.606

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.70414

PM7_Total_Energy_ev -4111.06891

PM7_Electronic_Energy_ev -30888.24733

PM7_Dipole_Debye 1.68563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 405.66

PM7_COSMO_Volue_cubic_ang 441.96

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 2.565427721661055

OPENEYE_Name ethyl (2~{S})-2-[(4-phenylphenyl)methoxymethyl]-1,2,3,6-tetrahydropyridine-5-carboxylate

SMILES c1ccc(cc1)c2ccc(cc2)COCC3CC=C(CN3)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=CC[C@H](NC1)COCc1ccc(cc1)c1ccccc1

InChI 1/C22H25NO3/c1-2-26-22(24)20-12-13-21(23-14-20)16-25-15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-12,21,23H,2,13-16H2,1H3

InChI_3D 1S/C22H25NO3/c1-2-26-22(24)20-12-13-21(23-14-20)16-25-15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-12,21,23H,2,13-16H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:19,22,1,2,3,4,5,8,9,6,7,13,16,17,20,21,12,10,11,14,18,15,23,24,26,25/E:(4,5)(6,7)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;s14;s13;s14;s16;;s12;s18;s19;s17s18;d15;s15s22;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:4.2454,10.671,0;4.8874,9.9043,0;3.2594,10.5041,0;4.5399,8.9611,0;2.9119,9.5609,0;3.8467,7.0795,0;2.2187,7.6793,0;3.4992,6.1363,0;1.8712,6.7361,0;3.5504,8.7846,0;3.2047,7.8463,0;2.5096,5.9598,0;;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3301,-.5075,0;2.1639,5.0215,0;1.4725,3.1448,0;-3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.8182,4.0831,0;4.4183,11.1402,0;5.38,9.9899,0;2.9401,10.8889,0;4.8609,8.5777,0;2.4189,9.4775,0;4.3393,7.1651,0;1.8993,8.0641,0;3.8202,5.753,0;1.3782,6.6527,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.2142,-.4389,0;-3.7155,.4264,0;0,2.5104,0;

Duplicates CHEMBL106341_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p0.sdf

Formula	C₂₂H₂₅NO₃
MW	351.44
InChIKey	JWINUVCJZHJYBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.0504
PSA	47.56
MR	106.606
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.70414
PM7_Total_Energy_ev	-4111.06891
PM7_Electronic_Energy_ev	-30888.24733
PM7_Dipole_Debye	1.68563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	405.66
PM7_COSMO_Volue_cubic_ang	441.96
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	2.565427721661055
OPENEYE_Name	ethyl (2~{S})-2-[(4-phenylphenyl)methoxymethyl]-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILES	c1ccc(cc1)c2ccc(cc2)COCC3CC=C(CN3)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=CC[C@H](NC1)COCc1ccc(cc1)c1ccccc1
InChI	1/C22H25NO3/c1-2-26-22(24)20-12-13-21(23-14-20)16-25-15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-12,21,23H,2,13-16H2,1H3
InChI_3D	1S/C22H25NO3/c1-2-26-22(24)20-12-13-21(23-14-20)16-25-15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-12,21,23H,2,13-16H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:19,22,1,2,3,4,5,8,9,6,7,13,16,17,20,21,12,10,11,14,18,15,23,24,26,25/E:(4,5)(6,7)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;s14;s13;s14;s16;;s12;s18;s19;s17s18;d15;s15s22;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:4.2454,10.671,0;4.8874,9.9043,0;3.2594,10.5041,0;4.5399,8.9611,0;2.9119,9.5609,0;3.8467,7.0795,0;2.2187,7.6793,0;3.4992,6.1363,0;1.8712,6.7361,0;3.5504,8.7846,0;3.2047,7.8463,0;2.5096,5.9598,0;;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3301,-.5075,0;2.1639,5.0215,0;1.4725,3.1448,0;-3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.8182,4.0831,0;4.4183,11.1402,0;5.38,9.9899,0;2.9401,10.8889,0;4.8609,8.5777,0;2.4189,9.4775,0;4.3393,7.1651,0;1.8993,8.0641,0;3.8202,5.753,0;1.3782,6.6527,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.2142,-.4389,0;-3.7155,.4264,0;0,2.5104,0;
Duplicates	CHEMBL106341_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p0.sdf