CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100646_s0_t1 (692)

Formula C₁₈H₂₁NO₄

MW 315.37

InChIKey YBSGHBBOEYZGSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.3392

PSA 64.96

MR 91.278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.67951

PM7_Total_Energy_ev -3861.66468

PM7_Electronic_Energy_ev -30104.91966

PM7_Dipole_Debye 3.99537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 326.69

PM7_COSMO_Volue_cubic_ang 399.84

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.916

PM7_Global_Hardness_ev 4.458

PM7_Global_Softness_ev 0.2243158366980709

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.1145

PM7_Electrophilicity_ev 2.845599932705249

OPENEYE_Name ~{O}5-benzyl ~{O}3-methyl (3~{R},4~{R})-2,4,6-trimethyl-3,4-dihydropyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)COC(=O)C2=C(N=C(C(C2C)C(=O)OC)C)C

Canonical_SMILES COC(=O)[C@H]1C(=NC(=C([C@@H]1C)C(=O)OCc1ccccc1)C)C

InChI 1/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,15H,10H2,1-4H3

InChI_3D 1S/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,15H,10H2,1-4H3/t11-,15-/m1/s1

AuxInfo 1/0/N:16,15,14,17,1,2,3,4,5,18,13,10,8,6,9,7,12,11,19,21,20,23,22/E:(6,7)(8,9)/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;s9;s7s9;s8;s10;s13;;s6;s8d10;d11;d12;s11s18;s12s17;s1;s2;s3;s4;s5;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:-5.2015,-3.014,0;-5.2059,-2.014,0;-4.3362,-3.5153,0;-4.3361,-1.5101,0;-3.4664,-3.0114,0;-3.4619,-2.0063,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;1.8525,.6702,0;;-2.3856,2.3732,0;2.3856,2.3732,0;1.1236,-1.3417,0;3.4795,.0762,0;-2.5966,-1.505,0;0,2.0104,0;-2.5995,.495,0;2.1954,1.6096,0;-1.7313,-1.0038,0;2.4945,-.0965,0;-5.6342,-3.2646,0;-5.6396,-1.7652,0;-4.3362,-4.0153,0;-4.3383,-1.0101,0;-3.0338,-3.2621,0;1.0376,.0273,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;

Duplicates CHEMBL100646_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t1.sdf

Formula	C₁₈H₂₁NO₄
MW	315.37
InChIKey	YBSGHBBOEYZGSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.3392
PSA	64.96
MR	91.278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.67951
PM7_Total_Energy_ev	-3861.66468
PM7_Electronic_Energy_ev	-30104.91966
PM7_Dipole_Debye	3.99537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	326.69
PM7_COSMO_Volue_cubic_ang	399.84
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.916
PM7_Global_Hardness_ev	4.458
PM7_Global_Softness_ev	0.2243158366980709
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.1145
PM7_Electrophilicity_ev	2.845599932705249
OPENEYE_Name	~{O}5-benzyl ~{O}3-methyl (3~{R},4~{R})-2,4,6-trimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)COC(=O)C2=C(N=C(C(C2C)C(=O)OC)C)C
Canonical_SMILES	COC(=O)[C@H]1C(=NC(=C([C@@H]1C)C(=O)OCc1ccccc1)C)C
InChI	1/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,15H,10H2,1-4H3
InChI_3D	1S/C18H21NO4/c1-11-15(17(20)22-4)12(2)19-13(3)16(11)18(21)23-10-14-8-6-5-7-9-14/h5-9,11,15H,10H2,1-4H3/t11-,15-/m1/s1
AuxInfo	1/0/N:16,15,14,17,1,2,3,4,5,18,13,10,8,6,9,7,12,11,19,21,20,23,22/E:(6,7)(8,9)/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;s9;s7s9;s8;s10;s13;;s6;s8d10;d11;d12;s11s18;s12s17;s1;s2;s3;s4;s5;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:-5.2015,-3.014,0;-5.2059,-2.014,0;-4.3362,-3.5153,0;-4.3361,-1.5101,0;-3.4664,-3.0114,0;-3.4619,-2.0063,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;1.8525,.6702,0;;-2.3856,2.3732,0;2.3856,2.3732,0;1.1236,-1.3417,0;3.4795,.0762,0;-2.5966,-1.505,0;0,2.0104,0;-2.5995,.495,0;2.1954,1.6096,0;-1.7313,-1.0038,0;2.4945,-.0965,0;-5.6342,-3.2646,0;-5.6396,-1.7652,0;-4.3362,-4.0153,0;-4.3383,-1.0101,0;-3.0338,-3.2621,0;1.0376,.0273,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;
Duplicates	CHEMBL100646_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100646_s0_t1.sdf