CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108853 (9477)

Formula C₁₉H₁₉NO₅

MW 341.36

InChIKey PUZLXYFIOLMFDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.2229

PSA 82.56

MR 92.1995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.10807

PM7_Total_Energy_ev -4252.37517

PM7_Electronic_Energy_ev -32782.33728

PM7_Dipole_Debye 1.58677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 355.06

PM7_COSMO_Volue_cubic_ang 411.39

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -5.5875

PM7_Electronigativity_ev 5.5875

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 3.716242857993096

OPENEYE_Name diethyl 4-formyl-2-methyl-6-phenyl-pyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)OCC)C=O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(nc(c(c1C=O)C(=O)OCC)C)c1ccccc1

InChI 1/C19H19NO5/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/h6-11H,4-5H2,1-3H3

InChI_3D 1S/C19H19NO5/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/h6-11H,4-5H2,1-3H3

AuxInfo 1/0/N:17,16,15,19,18,1,2,3,4,5,12,11,6,7,9,8,10,14,13,20,21,23,22,25,24/E:(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6s8;d9;s7;s8;s9;s11;;;s16;s17;d10s11;d12;d13;d14;s13s18;s14s19;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/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,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;-4.3301,-.5075,0;4.3301,-.5075,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,2.0104,0;-.866,-1.5,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;2.5995,.495,0;-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;.433,-1.25,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL108853

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108853.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108853.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108853.sdf

Formula	C₁₉H₁₉NO₅
MW	341.36
InChIKey	PUZLXYFIOLMFDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.2229
PSA	82.56
MR	92.1995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.10807
PM7_Total_Energy_ev	-4252.37517
PM7_Electronic_Energy_ev	-32782.33728
PM7_Dipole_Debye	1.58677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	355.06
PM7_COSMO_Volue_cubic_ang	411.39
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-5.5875
PM7_Electronigativity_ev	5.5875
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	3.716242857993096
OPENEYE_Name	diethyl 4-formyl-2-methyl-6-phenyl-pyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)OCC)C=O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(nc(c(c1C=O)C(=O)OCC)C)c1ccccc1
InChI	1/C19H19NO5/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/h6-11H,4-5H2,1-3H3
InChI_3D	1S/C19H19NO5/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/h6-11H,4-5H2,1-3H3
AuxInfo	1/0/N:17,16,15,19,18,1,2,3,4,5,12,11,6,7,9,8,10,14,13,20,21,23,22,25,24/E:(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6s8;d9;s7;s8;s9;s11;;;s16;s17;d10s11;d12;d13;d14;s13s18;s14s19;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/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,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;-4.3301,-.5075,0;4.3301,-.5075,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,2.0104,0;-.866,-1.5,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;2.5995,.495,0;-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;.433,-1.25,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL108853
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108853.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108853.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108853.sdf