CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198190_t1 (2541103)

Formula C₁₈H₂₁NO₅

MW 331.37

InChIKey URPQTODKUTZIHD-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 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.9251

PSA 74.19

MR 92.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.1873

PM7_Total_Energy_ev -4156.54054

PM7_Electronic_Energy_ev -32799.05514

PM7_Dipole_Debye 2.98554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 339.46

PM7_COSMO_Volue_cubic_ang 400.49

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.8548811316172897

OPENEYE_Name dimethyl (3~{S},4~{R})-4-(3-methoxyphenyl)-2,6-dimethyl-3,4-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]1[C@H](C(=O)OC)C(=NC(=C1C(=O)OC)C)C

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/h6-9,14,16H,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/h6-9,14,16H,1-5H3/t14-,16+/m1/s1

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/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;d8;s7;s8;s5s7s8;s9;s10;;;;d9s10;d11;d12;s6s16;s11s17;s12s18;s1;s2;s3;s4;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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;2.5912,.7997,0;-1.7328,-.0038,0;;1.735,2.0001,0;-1.735,2.0001,0;.0959,-4.1739,0;3.9191,1.9118,0;-2.5966,-1.505,0;0,2.0104,0;3.2333,.0331,0;-2.5995,.495,0;1.0806,-3.9997,0;2.9341,1.7391,0;-1.7313,-1.0038,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;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;.0088,-3.6815,0;.1829,-4.6662,0;-.3965,-4.2609,0;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 CHEMBL5198190_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t1.sdf

Formula	C₁₈H₂₁NO₅
MW	331.37
InChIKey	URPQTODKUTZIHD-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	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.9251
PSA	74.19
MR	92.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.1873
PM7_Total_Energy_ev	-4156.54054
PM7_Electronic_Energy_ev	-32799.05514
PM7_Dipole_Debye	2.98554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	339.46
PM7_COSMO_Volue_cubic_ang	400.49
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.8548811316172897
OPENEYE_Name	dimethyl (3~{S},4~{R})-4-(3-methoxyphenyl)-2,6-dimethyl-3,4-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]1[C@H](C(=O)OC)C(=NC(=C1C(=O)OC)C)C
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/h6-9,14,16H,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/h6-9,14,16H,1-5H3/t14-,16+/m1/s1
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/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;d8;s7;s8;s5s7s8;s9;s10;;;;d9s10;d11;d12;s6s16;s11s17;s12s18;s1;s2;s3;s4;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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;2.5912,.7997,0;-1.7328,-.0038,0;;1.735,2.0001,0;-1.735,2.0001,0;.0959,-4.1739,0;3.9191,1.9118,0;-2.5966,-1.505,0;0,2.0104,0;3.2333,.0331,0;-2.5995,.495,0;1.0806,-3.9997,0;2.9341,1.7391,0;-1.7313,-1.0038,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;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;.0088,-3.6815,0;.1829,-4.6662,0;-.3965,-4.2609,0;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	CHEMBL5198190_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198190_t1.sdf