CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103653 (3762)

Formula C₁₈H₁₈N₂O₄

MW 326.35

InChIKey UVJLOBJPGVIPFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.18018

PSA 73.6

MR 90.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.53481

PM7_Total_Energy_ev -4004.5854

PM7_Electronic_Energy_ev -29984.68825

PM7_Dipole_Debye 5.06037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 342.98

PM7_COSMO_Volue_cubic_ang 395.76

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.0796023923444977

OPENEYE_Name (~{E})-3-(6-methoxy-3-pyridyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

SMILES C(#N)C(=Cc1ccc(nc1)OC)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES COc1ccc(cn1)/C=C(c1cc(OC)c(c(c1)OC)OC)/C#N

InChI 1/C18H18N2O4/c1-21-15-8-13(9-16(22-2)18(15)24-4)14(10-19)7-12-5-6-17(23-3)20-11-12/h5-9,11H,1-4H3

InChI_3D 1S/C18H18N2O4/c1-21-15-8-13(9-16(22-2)18(15)24-4)14(10-19)7-12-5-6-17(23-3)20-11-12/h5-9,11H,1-4H3/b14-7-

AuxInfo 1/0/N:15,16,18,17,2,3,13,4,5,1,6,7,8,14,9,10,12,11,19,20,21,22,24,23/E:(1,2)(8,9)(15,16)(21,22)/rA:42nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d6;d4s5;s4;d5;d9s10;s3;s7;s1s8w13;;;;;t1;s6d12;s9s15;s10s16;s11s17;s12s18;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:.8646,-1.5025,0;;-.8675,.4975,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;3.4621,-3.0089,0;4.3318,-1.5076,0;4.3362,-2.5127,0;-.8675,1.5027,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-2.3886,3.3732,0;-.0022,-2.0012,0;0,2.0104,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;2.1586,-2.7538,0;3.462,-.5037,0;1.3012,1.7514,0;2.1662,.2456,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;

Duplicates CHEMBL103653

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103653.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103653.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103653.sdf

Formula	C₁₈H₁₈N₂O₄
MW	326.35
InChIKey	UVJLOBJPGVIPFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.18018
PSA	73.6
MR	90.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.53481
PM7_Total_Energy_ev	-4004.5854
PM7_Electronic_Energy_ev	-29984.68825
PM7_Dipole_Debye	5.06037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	342.98
PM7_COSMO_Volue_cubic_ang	395.76
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.0796023923444977
OPENEYE_Name	(~{E})-3-(6-methoxy-3-pyridyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILES	C(#N)C(=Cc1ccc(nc1)OC)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	COc1ccc(cn1)/C=C(c1cc(OC)c(c(c1)OC)OC)/C#N
InChI	1/C18H18N2O4/c1-21-15-8-13(9-16(22-2)18(15)24-4)14(10-19)7-12-5-6-17(23-3)20-11-12/h5-9,11H,1-4H3
InChI_3D	1S/C18H18N2O4/c1-21-15-8-13(9-16(22-2)18(15)24-4)14(10-19)7-12-5-6-17(23-3)20-11-12/h5-9,11H,1-4H3/b14-7-
AuxInfo	1/0/N:15,16,18,17,2,3,13,4,5,1,6,7,8,14,9,10,12,11,19,20,21,22,24,23/E:(1,2)(8,9)(15,16)(21,22)/rA:42nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d6;d4s5;s4;d5;d9s10;s3;s7;s1s8w13;;;;;t1;s6d12;s9s15;s10s16;s11s17;s12s18;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:.8646,-1.5025,0;;-.8675,.4975,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;3.4621,-3.0089,0;4.3318,-1.5076,0;4.3362,-2.5127,0;-.8675,1.5027,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-2.3886,3.3732,0;-.0022,-2.0012,0;0,2.0104,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;2.1586,-2.7538,0;3.462,-.5037,0;1.3012,1.7514,0;2.1662,.2456,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;
Duplicates	CHEMBL103653
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103653.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103653.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103653.sdf