CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105479_s0_p7 (5687)

Formula C₂₀H₂₁NO₃

MW 323.39

InChIKey RDSJEVCOUXWDBY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 3.7861

PSA 63.14

MR 98.4412

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.51962

PM7_Total_Energy_ev -3809.32932

PM7_Electronic_Energy_ev -27200.79278

PM7_Dipole_Debye 19.85215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.172

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 365.83

PM7_COSMO_Volue_cubic_ang 402.03

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.172

PM7_Energy_Gap_ev 7.271

PM7_Global_Hardness_ev 3.6355

PM7_Global_Softness_ev 0.2750653280154037

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.908875

PM7_Electrophilicity_ev 2.8303991541741165

OPENEYE_Name (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)[O-]

Canonical_SMILES OC(=O)C1=CC[C@H]([NH2+]C1)COCc1ccc(cc1)c1ccccc1

InChI 1/C20H21NO3/c22-20(23)18-10-11-19(21-12-18)14-24-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-10,19,21H,11-14H2,(H,22,23)/f/h21H

InChI_3D 1S/C20H21NO3/c22-20(23)18-10-11-19(21-12-18)14-24-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-10,19,21H,11-14H2,(H,22,23)/p+1/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,13,16,17,19,20,12,10,11,14,18,15,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;s14;s13;s14;s16;s12;s18;s17s18;d15;s15;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;/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;2.1639,5.0215,0;1.4725,3.1448,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;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;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;1.9417,2.9719,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL105479_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105479_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105479_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105479_s0_p7.sdf

Formula	C₂₀H₂₁NO₃
MW	323.39
InChIKey	RDSJEVCOUXWDBY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	3.7861
PSA	63.14
MR	98.4412
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.51962
PM7_Total_Energy_ev	-3809.32932
PM7_Electronic_Energy_ev	-27200.79278
PM7_Dipole_Debye	19.85215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.172
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	365.83
PM7_COSMO_Volue_cubic_ang	402.03
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.172
PM7_Energy_Gap_ev	7.271
PM7_Global_Hardness_ev	3.6355
PM7_Global_Softness_ev	0.2750653280154037
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.908875
PM7_Electrophilicity_ev	2.8303991541741165
OPENEYE_Name	(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)[O-]
Canonical_SMILES	OC(=O)C1=CC[C@H]([NH2+]C1)COCc1ccc(cc1)c1ccccc1
InChI	1/C20H21NO3/c22-20(23)18-10-11-19(21-12-18)14-24-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-10,19,21H,11-14H2,(H,22,23)/f/h21H
InChI_3D	1S/C20H21NO3/c22-20(23)18-10-11-19(21-12-18)14-24-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-10,19,21H,11-14H2,(H,22,23)/p+1/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,13,16,17,19,20,12,10,11,14,18,15,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;s14;s13;s14;s16;s12;s18;s17s18;d15;s15;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;/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;2.1639,5.0215,0;1.4725,3.1448,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;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;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;1.9417,2.9719,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL105479_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105479_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105479_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105479_s0_p7.sdf