CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111075_s0_t0 (12016)

Formula C₁₉H₂₁NO₅

MW 343.38

InChIKey VXGKJYZITFFGRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.4921

PSA 85.19

MR 97.9748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.81313

PM7_Total_Energy_ev -4278.91606

PM7_Electronic_Energy_ev -33571.72569

PM7_Dipole_Debye 3.5908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 356.04

PM7_COSMO_Volue_cubic_ang 415.02

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.9993877777777778

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

SMILES c1ccc(cc1)C2=C(C(C(=C(O)OCC)C(=N2)C)C=O)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(N=C(/C(=C(OCC)/O)/[C@H]1C=O)C)c1ccccc1

InChI 1/C19H21NO5/c1-4-24-18(22)15-12(3)20-17(13-9-7-6-8-10-13)16(14(15)11-21)19(23)25-5-2/h6-11,14,22H,4-5H2,1-3H3

InChI_3D 1S/C19H21NO5/c1-4-24-18(22)15-12(3)20-17(13-9-7-6-8-10-13)16(14(15)11-21)19(23)25-5-2/h6-11,14,22H,4-5H2,1-3H3/b18-15+/t14-/m1/s1

AuxInfo 1/0/N:17,16,15,19,18,1,2,3,4,5,11,10,6,14,9,8,7,13,12,20,21,23,22,25,24/E:(7,8)(9,10)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;;s8;w9;s8s9s11;s10;;;s16;s17;s7d10;d11;d12;s13;s12s18;s13s19;s1;s2;s3;s4;s5;s11;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;.642,-.7667,0;-1.7328,-.0038,0;2.3818,-.3797,0;;1.735,2.0001,0;-3.4619,-2.0063,0;4.1109,-2.3822,0;-2.5966,-1.505,0;3.2456,-1.881,0;0,2.0104,0;.2991,-1.706,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;1.1345,-.6803,0;-.321,-.3833,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;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;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;

Duplicates CHEMBL111075_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t0.sdf

Formula	C₁₉H₂₁NO₅
MW	343.38
InChIKey	VXGKJYZITFFGRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.4921
PSA	85.19
MR	97.9748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.81313
PM7_Total_Energy_ev	-4278.91606
PM7_Electronic_Energy_ev	-33571.72569
PM7_Dipole_Debye	3.5908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	356.04
PM7_COSMO_Volue_cubic_ang	415.02
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.9993877777777778
OPENEYE_Name	ethyl (4~{R},5~{Z})-5-[ethoxy(hydroxy)methylene]-4-formyl-6-methyl-2-phenyl-4~{H}-pyridine-3-carboxylate
SMILES	c1ccc(cc1)C2=C(C(C(=C(O)OCC)C(=N2)C)C=O)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(N=C(/C(=C(OCC)/O)/[C@H]1C=O)C)c1ccccc1
InChI	1/C19H21NO5/c1-4-24-18(22)15-12(3)20-17(13-9-7-6-8-10-13)16(14(15)11-21)19(23)25-5-2/h6-11,14,22H,4-5H2,1-3H3
InChI_3D	1S/C19H21NO5/c1-4-24-18(22)15-12(3)20-17(13-9-7-6-8-10-13)16(14(15)11-21)19(23)25-5-2/h6-11,14,22H,4-5H2,1-3H3/b18-15+/t14-/m1/s1
AuxInfo	1/0/N:17,16,15,19,18,1,2,3,4,5,11,10,6,14,9,8,7,13,12,20,21,23,22,25,24/E:(7,8)(9,10)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;;s8;w9;s8s9s11;s10;;;s16;s17;s7d10;d11;d12;s13;s12s18;s13s19;s1;s2;s3;s4;s5;s11;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;.642,-.7667,0;-1.7328,-.0038,0;2.3818,-.3797,0;;1.735,2.0001,0;-3.4619,-2.0063,0;4.1109,-2.3822,0;-2.5966,-1.505,0;3.2456,-1.881,0;0,2.0104,0;.2991,-1.706,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;1.1345,-.6803,0;-.321,-.3833,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;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;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;
Duplicates	CHEMBL111075_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t0.sdf