CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198190_t0 (2541102)

Formula C₁₈H₂₁NO₅

MW 331.37

InChIKey UVZJDLNWYRQSSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.6048

PSA 73.86

MR 92.1947

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.3395

PM7_Total_Energy_ev -4156.796

PM7_Electronic_Energy_ev -32868.32502

PM7_Dipole_Debye 5.00496

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 333.49

PM7_COSMO_Volue_cubic_ang 396.6

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.408

PM7_Electronigativity_ev 4.408

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.347808603189947

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

SMILES c1cc(cc(c1)OC)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC

Canonical_SMILES COc1cccc(c1)[C@@H]1C(=C(C)NC(=C1C(=O)OC)C)C(=O)OC

InChI 1/C18H21NO5/c1-10-14(17(20)23-4)16(12-7-6-8-13(9-12)22-3)15(11(2)19-10)18(21)24-5/h6-9,16,19H,1-5H3

InChI_3D 1S/C18H21NO5/c1-10-14(17(20)23-4)16(12-7-6-8-13(9-12)22-3)15(11(2)19-10)18(21)24-5/h6-9,16,19H,1-5H3

AuxInfo 1/0/N:14,15,16,17,18,1,2,3,4,9,10,5,6,7,8,13,11,12,19,20,21,22,23,24/E:(1,2)(4,5)(10,11)(14,15)(17,18)(20,21)(23,24)/rA:45nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7;s8;s5s7s8;s9;s10;;;;s9s10;d11;d12;s6s16;s11s17;s12s18;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;1.7237,-4.7655,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;1.0806,-3.9997,0;-1.7313,-1.0038,0;2.5995,.495,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-.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;2.1066,-4.4439,0;1.3409,-5.0871,0;2.0453,-5.1483,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.2142,-.4389,0;3.7155,.4264,0;3.8975,-.2569,0;0,2.5104,0;

Duplicates CHEMBL5198190_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t0.sdf

Formula	C₁₈H₂₁NO₅
MW	331.37
InChIKey	UVZJDLNWYRQSSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.6048
PSA	73.86
MR	92.1947
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.3395
PM7_Total_Energy_ev	-4156.796
PM7_Electronic_Energy_ev	-32868.32502
PM7_Dipole_Debye	5.00496
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	333.49
PM7_COSMO_Volue_cubic_ang	396.6
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.408
PM7_Electronigativity_ev	4.408
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.347808603189947
OPENEYE_Name	dimethyl 4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(cc(c1)OC)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC
Canonical_SMILES	COc1cccc(c1)[C@@H]1C(=C(C)NC(=C1C(=O)OC)C)C(=O)OC
InChI	1/C18H21NO5/c1-10-14(17(20)23-4)16(12-7-6-8-13(9-12)22-3)15(11(2)19-10)18(21)24-5/h6-9,16,19H,1-5H3
InChI_3D	1S/C18H21NO5/c1-10-14(17(20)23-4)16(12-7-6-8-13(9-12)22-3)15(11(2)19-10)18(21)24-5/h6-9,16,19H,1-5H3
AuxInfo	1/0/N:14,15,16,17,18,1,2,3,4,9,10,5,6,7,8,13,11,12,19,20,21,22,23,24/E:(1,2)(4,5)(10,11)(14,15)(17,18)(20,21)(23,24)/rA:45nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7;s8;s5s7s8;s9;s10;;;;s9s10;d11;d12;s6s16;s11s17;s12s18;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;1.7237,-4.7655,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;1.0806,-3.9997,0;-1.7313,-1.0038,0;2.5995,.495,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-.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;2.1066,-4.4439,0;1.3409,-5.0871,0;2.0453,-5.1483,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.2142,-.4389,0;3.7155,.4264,0;3.8975,-.2569,0;0,2.5104,0;
Duplicates	CHEMBL5198190_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t0.sdf