CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103404_s0_t0 (3513)

Formula C₁₃H₁₉NO₄

MW 253.3

InChIKey DTTGMWBHWRMEES-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 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.7857

PSA 68.12

MR 72.4958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.96288

PM7_Total_Energy_ev -3220.41695

PM7_Electronic_Energy_ev -21831.31536

PM7_Dipole_Debye 5.53506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 287.44

PM7_COSMO_Volue_cubic_ang 315.14

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 2.5610102132502695

OPENEYE_Name methyl (4~{R},5~{Z})-5-[ethoxy(hydroxy)methylene]-2,4,6-trimethyl-4~{H}-pyridine-3-carboxylate

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

Canonical_SMILES CCO/C(=C/1C(=NC(=C([C@@H]1C)C(=O)OC)C)C)/O

InChI 1/C13H19NO4/c1-6-18-13(16)11-7(2)10(12(15)17-5)8(3)14-9(11)4/h7,16H,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/h7,16H,6H2,1-5H3/b13-11-/t7-/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:d1;;s3;s1;w3;s1s3;s2;s4;s7;;;s11;s2d4;d5;s6;s5s12;s6s13;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;.642,-.7667,0;4.1109,-2.3822,0;-2.5966,-1.505,0;3.2456,-1.881,0;0,2.0104,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-.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;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;

Duplicates CHEMBL103404_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t0.sdf

Formula	C₁₃H₁₉NO₄
MW	253.3
InChIKey	DTTGMWBHWRMEES-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	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.7857
PSA	68.12
MR	72.4958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.96288
PM7_Total_Energy_ev	-3220.41695
PM7_Electronic_Energy_ev	-21831.31536
PM7_Dipole_Debye	5.53506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	287.44
PM7_COSMO_Volue_cubic_ang	315.14
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	2.5610102132502695
OPENEYE_Name	methyl (4~{R},5~{Z})-5-[ethoxy(hydroxy)methylene]-2,4,6-trimethyl-4~{H}-pyridine-3-carboxylate
SMILES	C1(=C(N=C(C(=C(O)OCC)C1C)C)C)C(=O)OC
Canonical_SMILES	CCO/C(=C/1C(=NC(=C([C@@H]1C)C(=O)OC)C)C)/O
InChI	1/C13H19NO4/c1-6-18-13(16)11-7(2)10(12(15)17-5)8(3)14-9(11)4/h7,16H,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/h7,16H,6H2,1-5H3/b13-11-/t7-/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:d1;;s3;s1;w3;s1s3;s2;s4;s7;;;s11;s2d4;d5;s6;s5s12;s6s13;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;.642,-.7667,0;4.1109,-2.3822,0;-2.5966,-1.505,0;3.2456,-1.881,0;0,2.0104,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-.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;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;
Duplicates	CHEMBL103404_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103404_s0_t0.sdf