CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106341_s0_p7 (6666)

Formula C₂₂H₂₆NO₃

MW 352.45

InChIKey JWINUVCJZHJYBD-HJHAVCJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.2646

PSA 52.14

MR 107.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.1483

PM7_Total_Energy_ev -4117.93262

PM7_Electronic_Energy_ev -31303.16256

PM7_Dipole_Debye 17.41174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.003

PM7_LUMO_Energy_ev -4.02

PM7_COSMO_Area_square_ang 409.06

PM7_COSMO_Volue_cubic_ang 447.99

PM7_Electron_Affinity_ev 4.02

PM7_Ionization_Energy_ev 11.003

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -7.5115

PM7_Electronigativity_ev 7.5115

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 8.079998890161821

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

SMILES c1ccc(cc1)c2ccc(cc2)COCC3CC=C(C[NH2+]3)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=CC[C@H]([NH2+]C1)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/p+1/fC22H26NO3/h23H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL106341_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p7.sdf

Formula	C₂₂H₂₆NO₃
MW	352.45
InChIKey	JWINUVCJZHJYBD-HJHAVCJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.2646
PSA	52.14
MR	107.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.1483
PM7_Total_Energy_ev	-4117.93262
PM7_Electronic_Energy_ev	-31303.16256
PM7_Dipole_Debye	17.41174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.003
PM7_LUMO_Energy_ev	-4.02
PM7_COSMO_Area_square_ang	409.06
PM7_COSMO_Volue_cubic_ang	447.99
PM7_Electron_Affinity_ev	4.02
PM7_Ionization_Energy_ev	11.003
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-7.5115
PM7_Electronigativity_ev	7.5115
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	8.079998890161821
OPENEYE_Name	ethyl (2~{S})-2-[(4-phenylphenyl)methoxymethyl]-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate
SMILES	c1ccc(cc1)c2ccc(cc2)COCC3CC=C(C[NH2+]3)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=CC[C@H]([NH2+]C1)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/p+1/fC22H26NO3/h23H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL106341_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106341_s0_p7.sdf