CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111406 (12424)

Formula C₁₉H₂₁NO₄

MW 327.38

InChIKey TWAOUXRQKWVNOD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 3.7483

PSA 76.49

MR 92.2648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.81349

PM7_Total_Energy_ev -3985.21484

PM7_Electronic_Energy_ev -31458.53603

PM7_Dipole_Debye 3.40816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 343.2

PM7_COSMO_Volue_cubic_ang 407.56

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -5.3085

PM7_Electronigativity_ev 5.3085

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 3.199747047802884

OPENEYE_Name 5-ethoxycarbonyl-2,4-diethyl-6-phenyl-pyridine-3-carboxylic acid

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

Canonical_SMILES CCOC(=O)c1c(nc(c(c1CC)C(=O)O)CC)c1ccccc1

InChI 1/C19H21NO4/c1-4-13-15(18(21)22)14(5-2)20-17(12-10-8-7-9-11-12)16(13)19(23)24-6-3/h7-11H,4-6H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H21NO4/c1-4-13-15(18(21)22)14(5-2)20-17(12-10-8-7-9-11-12)16(13)19(23)24-6-3/h7-11H,4-6H2,1-3H3,(H,21,22)

AuxInfo 1/1/N:14,15,16,17,18,19,1,2,3,4,5,6,9,11,8,7,10,13,12,20,22,23,21,24/E:(8,9)(10,11)(21,22)/F:14,15,16,17,18,19,1,2,3,4,5,6,9,11,8,7,10,13,12,20,23,22,21,24/E:(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;;;s9s14;s11s15;s16;d10s11;d12;d13;s13;s12s19;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;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,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-2,0;2.6025,2.4976,0;-4.3301,-.5075,0;0,-1,0;1.735,2.0001,0;-3.4648,-.0063,0;0,2.0104,0;-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;.5,-2,0;-.5,-2,0;0,-2.5,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;-.5,-1,0;.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.0322,.2444,0;

Duplicates CHEMBL111406

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111406.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111406.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111406.sdf

Formula	C₁₉H₂₁NO₄
MW	327.38
InChIKey	TWAOUXRQKWVNOD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	3.7483
PSA	76.49
MR	92.2648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.81349
PM7_Total_Energy_ev	-3985.21484
PM7_Electronic_Energy_ev	-31458.53603
PM7_Dipole_Debye	3.40816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	343.2
PM7_COSMO_Volue_cubic_ang	407.56
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-5.3085
PM7_Electronigativity_ev	5.3085
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	3.199747047802884
OPENEYE_Name	5-ethoxycarbonyl-2,4-diethyl-6-phenyl-pyridine-3-carboxylic acid
SMILES	c1ccc(cc1)c2c(c(c(c(n2)CC)C(=O)O)CC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(nc(c(c1CC)C(=O)O)CC)c1ccccc1
InChI	1/C19H21NO4/c1-4-13-15(18(21)22)14(5-2)20-17(12-10-8-7-9-11-12)16(13)19(23)24-6-3/h7-11H,4-6H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H21NO4/c1-4-13-15(18(21)22)14(5-2)20-17(12-10-8-7-9-11-12)16(13)19(23)24-6-3/h7-11H,4-6H2,1-3H3,(H,21,22)
AuxInfo	1/1/N:14,15,16,17,18,19,1,2,3,4,5,6,9,11,8,7,10,13,12,20,22,23,21,24/E:(8,9)(10,11)(21,22)/F:14,15,16,17,18,19,1,2,3,4,5,6,9,11,8,7,10,13,12,20,23,22,21,24/E:(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;;;s9s14;s11s15;s16;d10s11;d12;d13;s13;s12s19;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;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,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-2,0;2.6025,2.4976,0;-4.3301,-.5075,0;0,-1,0;1.735,2.0001,0;-3.4648,-.0063,0;0,2.0104,0;-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;.5,-2,0;-.5,-2,0;0,-2.5,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;-.5,-1,0;.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.0322,.2444,0;
Duplicates	CHEMBL111406
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111406.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111406.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111406.sdf