CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192887_t1 (2535336)

Formula C₁₉H₂₃NO₆

MW 361.39

InChIKey QEPOHQIMOHCRSZ-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 2

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.9337

PSA 83.42

MR 99.455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.84962

PM7_Total_Energy_ev -4601.22468

PM7_Electronic_Energy_ev -37450.15455

PM7_Dipole_Debye 2.66892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 367.23

PM7_COSMO_Volue_cubic_ang 432.09

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 2.6791042206110824

OPENEYE_Name dimethyl (3~{S},4~{R})-4-(3,4-dimethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

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

Canonical_SMILES COC(=O)[C@@H]1C(=NC(=C([C@H]1c1ccc(c(c1)OC)OC)C(=O)OC)C)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/h7-9,15,17H,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/h7-9,15,17H,1-6H3/t15-,17+/m1/s1

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/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;d8;s7;s8;s4s7s8;s9;s10;;;;;d9s10;d11;d12;s5s16;s6s17;s11s18;s12s19;s1;s2;s3;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.782,-2.2816,0;1.4207,-3.051,0;2.1139,-1.1695,0;1.1236,-1.3417,0;2.4111,-2.8789,0;2.7627,-1.9372,0;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.5912,.7997,0;-1.7328,-.0038,0;;1.735,2.0001,0;-1.735,2.0001,0;2.7027,-4.5862,0;4.3889,-2.5336,0;3.9191,1.9118,0;-2.5966,-1.505,0;0,2.0104,0;3.2333,.0331,0;-2.5995,.495,0;3.0497,-3.6484,0;3.7479,-1.766,0;2.9341,1.7391,0;-1.7313,-1.0038,0;.2894,-2.3672,0;1.2479,-3.5202,0;2.2847,-.6996,0;1.0376,.0273,0;-.321,-.3833,0;1.4863,2.4339,0;2.1687,2.2489,0;1.9837,1.5664,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.2338,-4.4127,0;3.1716,-4.7597,0;2.5292,-5.0551,0;4.7727,-2.2131,0;4.0051,-2.854,0;4.7093,-2.9174,0;3.8328,2.4043,0;4.0055,1.4193,0;4.4116,1.9981,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;

Duplicates CHEMBL5192887_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t1.sdf

Formula	C₁₉H₂₃NO₆
MW	361.39
InChIKey	QEPOHQIMOHCRSZ-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	2
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.9337
PSA	83.42
MR	99.455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.84962
PM7_Total_Energy_ev	-4601.22468
PM7_Electronic_Energy_ev	-37450.15455
PM7_Dipole_Debye	2.66892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	367.23
PM7_COSMO_Volue_cubic_ang	432.09
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	2.6791042206110824
OPENEYE_Name	dimethyl (3~{S},4~{R})-4-(3,4-dimethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(c(cc1C2C(C(=NC(=C2C(=O)OC)C)C)C(=O)OC)OC)OC
Canonical_SMILES	COC(=O)[C@@H]1C(=NC(=C([C@H]1c1ccc(c(c1)OC)OC)C(=O)OC)C)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/h7-9,15,17H,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/h7-9,15,17H,1-6H3/t15-,17+/m1/s1
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/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;d8;s7;s8;s4s7s8;s9;s10;;;;;d9s10;d11;d12;s5s16;s6s17;s11s18;s12s19;s1;s2;s3;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.782,-2.2816,0;1.4207,-3.051,0;2.1139,-1.1695,0;1.1236,-1.3417,0;2.4111,-2.8789,0;2.7627,-1.9372,0;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.5912,.7997,0;-1.7328,-.0038,0;;1.735,2.0001,0;-1.735,2.0001,0;2.7027,-4.5862,0;4.3889,-2.5336,0;3.9191,1.9118,0;-2.5966,-1.505,0;0,2.0104,0;3.2333,.0331,0;-2.5995,.495,0;3.0497,-3.6484,0;3.7479,-1.766,0;2.9341,1.7391,0;-1.7313,-1.0038,0;.2894,-2.3672,0;1.2479,-3.5202,0;2.2847,-.6996,0;1.0376,.0273,0;-.321,-.3833,0;1.4863,2.4339,0;2.1687,2.2489,0;1.9837,1.5664,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.2338,-4.4127,0;3.1716,-4.7597,0;2.5292,-5.0551,0;4.7727,-2.2131,0;4.0051,-2.854,0;4.7093,-2.9174,0;3.8328,2.4043,0;4.0055,1.4193,0;4.4116,1.9981,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;
Duplicates	CHEMBL5192887_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192887_t1.sdf