CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103404_s0_t1 (3514)

Formula C₁₃H₁₉NO₄

MW 253.3

InChIKey BGYKFVBCGOCJTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

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 1.03

logP 1.1589

PSA 64.96

MR 71.598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.15516

PM7_Total_Energy_ev -3221.06606

PM7_Electronic_Energy_ev -22171.09268

PM7_Dipole_Debye 2.35862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 280.72

PM7_COSMO_Volue_cubic_ang 317.54

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 2.871526385298415

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

SMILES C1(C(=NC(=C(C1C)C(=O)OCC)C)C)C(=O)OC

Canonical_SMILES CCOC(=O)C1=C(C)N=C([C@H]([C@@H]1C)C(=O)OC)C

InChI 1/C13H19NO4/c1-6-18-13(16)11-7(2)10(12(15)17-5)8(3)14-9(11)4/h7,10H,6H2,1-5H3

InChI_3D 1S/C13H19NO4/c1-6-18-13(16)11-7(2)10(12(15)17-5)8(3)14-9(11)4/h7,10H,6H2,1-5H3/t7-,10-/m0/s1

AuxInfo 1/0/N:11,10,8,9,12,13,7,2,4,1,3,5,6,14,15,16,17,18/rA:37cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s1;s3;s1s3;s2;s4;s7;;;s11;d2s4;d5;d6;s5s12;s6s13;s1;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:.8675,.4975,0;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;1.4629,-1.1481,0;-1.7328,-.0038,0;;1.735,2.0001,0;-1.735,2.0001,0;-.642,-.7667,0;-4.3301,-.5075,0;3.0916,-.5589,0;-3.4648,-.0063,0;0,2.0104,0;.8186,-1.9129,0;-1.7313,-1.0038,0;2.4473,-1.3237,0;-2.5995,.495,0;1.36,.5838,0;.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;-.2587,-1.0877,0;-.9631,-1.15,0;-1.0254,-.4456,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;3.474,-.881,0;2.7092,-.2367,0;3.4137,-.1765,0;-3.2142,-.4389,0;-3.7155,.4264,0;

Duplicates CHEMBL103404_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t1.sdf

Formula	C₁₃H₁₉NO₄
MW	253.3
InChIKey	BGYKFVBCGOCJTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
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	1.03
logP	1.1589
PSA	64.96
MR	71.598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.15516
PM7_Total_Energy_ev	-3221.06606
PM7_Electronic_Energy_ev	-22171.09268
PM7_Dipole_Debye	2.35862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	280.72
PM7_COSMO_Volue_cubic_ang	317.54
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	2.871526385298415
OPENEYE_Name	~{O}5-ethyl ~{O}3-methyl (3~{S},4~{S})-2,4,6-trimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	C1(C(=NC(=C(C1C)C(=O)OCC)C)C)C(=O)OC
Canonical_SMILES	CCOC(=O)C1=C(C)N=C([C@H]([C@@H]1C)C(=O)OC)C
InChI	1/C13H19NO4/c1-6-18-13(16)11-7(2)10(12(15)17-5)8(3)14-9(11)4/h7,10H,6H2,1-5H3
InChI_3D	1S/C13H19NO4/c1-6-18-13(16)11-7(2)10(12(15)17-5)8(3)14-9(11)4/h7,10H,6H2,1-5H3/t7-,10-/m0/s1
AuxInfo	1/0/N:11,10,8,9,12,13,7,2,4,1,3,5,6,14,15,16,17,18/rA:37cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s1;s3;s1s3;s2;s4;s7;;;s11;d2s4;d5;d6;s5s12;s6s13;s1;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:.8675,.4975,0;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;1.4629,-1.1481,0;-1.7328,-.0038,0;;1.735,2.0001,0;-1.735,2.0001,0;-.642,-.7667,0;-4.3301,-.5075,0;3.0916,-.5589,0;-3.4648,-.0063,0;0,2.0104,0;.8186,-1.9129,0;-1.7313,-1.0038,0;2.4473,-1.3237,0;-2.5995,.495,0;1.36,.5838,0;.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;-.2587,-1.0877,0;-.9631,-1.15,0;-1.0254,-.4456,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;3.474,-.881,0;2.7092,-.2367,0;3.4137,-.1765,0;-3.2142,-.4389,0;-3.7155,.4264,0;
Duplicates	CHEMBL103404_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t1.sdf