CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192887_t0 (2535335)

Formula C₁₉H₂₃NO₆

MW 361.39

InChIKey DIMFGGBPJBBARY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.6134

PSA 83.09

MR 98.6867

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.61624

PM7_Total_Energy_ev -4601.46155

PM7_Electronic_Energy_ev -37659.08041

PM7_Dipole_Debye 4.15498

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.098

PM7_LUMO_Energy_ev -0.233

PM7_COSMO_Area_square_ang 361.06

PM7_COSMO_Volue_cubic_ang 427.86

PM7_Electron_Affinity_ev 0.233

PM7_Ionization_Energy_ev 8.098

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -4.1655

PM7_Electronigativity_ev 4.1655

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 2.206152606484425

OPENEYE_Name dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1cc(c(cc1C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC)OC)OC

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1ccc(c(c1)OC)OC)C(=O)OC)C

InChI 1/C19H23NO6/c1-10-15(18(21)25-5)17(16(11(2)20-10)19(22)26-6)12-7-8-13(23-3)14(9-12)24-4/h7-9,17,20H,1-6H3

InChI_3D 1S/C19H23NO6/c1-10-15(18(21)25-5)17(16(11(2)20-10)19(22)26-6)12-7-8-13(23-3)14(9-12)24-4/h7-9,17,20H,1-6H3

AuxInfo 1/0/N:14,15,16,17,18,19,1,2,3,9,10,4,5,6,7,8,13,11,12,20,21,22,23,24,25,26/E:(1,2)(5,6)(10,11)(15,16)(18,19)(21,22)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s7;s8;s4s7s8;s9;s10;;;;;s9s10;d11;d12;s5s16;s6s17;s11s18;s12s19;s1;s2;s3;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:1.6273,-.5954,0;2.2727,-1.3593,0;.2987,-1.7114,0;.642,-.7667,0;1.9294,-2.304,0;.9406,-2.4849,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;3.559,-2.8908,0;-.3857,-3.5989,0;-2.5966,-1.505,0;4.1138,-.3822,0;0,2.0104,0;-2.5995,.495,0;2.3803,-1.3797,0;2.5748,-3.0679,0;.5991,-3.4247,0;-1.7313,-1.0038,0;3.2485,.119,0;1.7981,-.1255,0;2.7649,-1.2715,0;-.1939,-1.797,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;3.4705,-2.3987,0;3.6475,-3.3829,0;4.0511,-2.8023,0;-.4727,-3.1065,0;-.878,-3.6859,0;-.2986,-4.0912,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.8632,-.8149,0;4.3645,.0504,0;4.5465,-.6328,0;0,2.5104,0;

Duplicates CHEMBL5192887_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t0.sdf

Formula	C₁₉H₂₃NO₆
MW	361.39
InChIKey	DIMFGGBPJBBARY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.6134
PSA	83.09
MR	98.6867
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.61624
PM7_Total_Energy_ev	-4601.46155
PM7_Electronic_Energy_ev	-37659.08041
PM7_Dipole_Debye	4.15498
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.098
PM7_LUMO_Energy_ev	-0.233
PM7_COSMO_Area_square_ang	361.06
PM7_COSMO_Volue_cubic_ang	427.86
PM7_Electron_Affinity_ev	0.233
PM7_Ionization_Energy_ev	8.098
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-4.1655
PM7_Electronigativity_ev	4.1655
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	2.206152606484425
OPENEYE_Name	dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(c(cc1C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC)OC)OC
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@H]1c1ccc(c(c1)OC)OC)C(=O)OC)C
InChI	1/C19H23NO6/c1-10-15(18(21)25-5)17(16(11(2)20-10)19(22)26-6)12-7-8-13(23-3)14(9-12)24-4/h7-9,17,20H,1-6H3
InChI_3D	1S/C19H23NO6/c1-10-15(18(21)25-5)17(16(11(2)20-10)19(22)26-6)12-7-8-13(23-3)14(9-12)24-4/h7-9,17,20H,1-6H3
AuxInfo	1/0/N:14,15,16,17,18,19,1,2,3,9,10,4,5,6,7,8,13,11,12,20,21,22,23,24,25,26/E:(1,2)(5,6)(10,11)(15,16)(18,19)(21,22)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s7;s8;s4s7s8;s9;s10;;;;;s9s10;d11;d12;s5s16;s6s17;s11s18;s12s19;s1;s2;s3;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:1.6273,-.5954,0;2.2727,-1.3593,0;.2987,-1.7114,0;.642,-.7667,0;1.9294,-2.304,0;.9406,-2.4849,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;3.559,-2.8908,0;-.3857,-3.5989,0;-2.5966,-1.505,0;4.1138,-.3822,0;0,2.0104,0;-2.5995,.495,0;2.3803,-1.3797,0;2.5748,-3.0679,0;.5991,-3.4247,0;-1.7313,-1.0038,0;3.2485,.119,0;1.7981,-.1255,0;2.7649,-1.2715,0;-.1939,-1.797,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;3.4705,-2.3987,0;3.6475,-3.3829,0;4.0511,-2.8023,0;-.4727,-3.1065,0;-.878,-3.6859,0;-.2986,-4.0912,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.8632,-.8149,0;4.3645,.0504,0;4.5465,-.6328,0;0,2.5104,0;
Duplicates	CHEMBL5192887_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t0.sdf