CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111602 (12649)

Formula C₂₀H₂₃NO₄

MW 341.41

InChIKey NJVVWEKRJFKPOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.1089

PSA 65.49

MR 96.585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.34407

PM7_Total_Energy_ev -4134.97087

PM7_Electronic_Energy_ev -32800.42499

PM7_Dipole_Debye 1.5726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 370.49

PM7_COSMO_Volue_cubic_ang 428.83

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 3.130679236710586

OPENEYE_Name ~{O}5-ethyl ~{O}3-propyl 2,4-dimethyl-6-phenyl-pyridine-3,5-dicarboxylate

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

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

InChI 1/C20H23NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11H,5-6,12H2,1-4H3

InChI_3D 1S/C20H23NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11H,5-6,12H2,1-4H3

AuxInfo 1/0/N:16,17,14,15,18,19,1,2,3,4,5,20,9,11,6,8,7,10,13,12,21,23,22,24,25/E:(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;s9;s11;;;s16;s17;s18;d10s11;d12;d13;s12s19;s13s20;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/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,-1,0;2.3856,2.3732,0;5.1954,-1.0088,0;-4.3301,-.5075,0;4.3301,-.5075,0;-3.4648,-.0063,0;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,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;4.0795,-.9402,0;4.5808,-.0749,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL111602

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111602.sdf

Formula	C₂₀H₂₃NO₄
MW	341.41
InChIKey	NJVVWEKRJFKPOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.1089
PSA	65.49
MR	96.585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.34407
PM7_Total_Energy_ev	-4134.97087
PM7_Electronic_Energy_ev	-32800.42499
PM7_Dipole_Debye	1.5726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	370.49
PM7_COSMO_Volue_cubic_ang	428.83
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	3.130679236710586
OPENEYE_Name	~{O}5-ethyl ~{O}3-propyl 2,4-dimethyl-6-phenyl-pyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)OCCC)C)C(=O)OCC
Canonical_SMILES	CCCOC(=O)c1c(C)nc(c(c1C)C(=O)OCC)c1ccccc1
InChI	1/C20H23NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11H,5-6,12H2,1-4H3
InChI_3D	1S/C20H23NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11H,5-6,12H2,1-4H3
AuxInfo	1/0/N:16,17,14,15,18,19,1,2,3,4,5,20,9,11,6,8,7,10,13,12,21,23,22,24,25/E:(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;s9;s11;;;s16;s17;s18;d10s11;d12;d13;s12s19;s13s20;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/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,-1,0;2.3856,2.3732,0;5.1954,-1.0088,0;-4.3301,-.5075,0;4.3301,-.5075,0;-3.4648,-.0063,0;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,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;4.0795,-.9402,0;4.5808,-.0749,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL111602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111602.sdf