CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103856 (3971)

Formula C₁₉H₁₉NO₄

MW 325.36

InChIKey IHKBGXGPWWAEPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.78518

PSA 60.71

MR 92.336

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.90012

PM7_Total_Energy_ev -3954.73587

PM7_Electronic_Energy_ev -29973.45958

PM7_Dipole_Debye 6.65366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 345.71

PM7_COSMO_Volue_cubic_ang 408.33

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.8593574537865236

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

SMILES C(#N)C(=Cc1ccc(cc1)OC)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)/C=C(c1cc(OC)c(c(c1)OC)OC)/C#N

InChI 1/C19H19NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11H,1-4H3

InChI_3D 1S/C19H19NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11H,1-4H3/b15-9-

AuxInfo 1/0/N:16,17,18,19,2,3,4,5,14,6,7,1,8,9,15,10,11,12,13,20,21,22,23,24/E:(2,3)(5,6)(7,8)(10,11)(17,18)(22,23)/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s2d3;d6s7;s4d5;s6;d7;d11s12;s8;s1s9w14;;;;;t1;s10s16;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s7;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-2.9975,0;-1.7335,-2.9975,0;;-.866,-2.5,0;0,2.0104,0;.0015,-4.0027,0;-1.7335,-4.0027,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;-.866,3.5104,0;1.7335,-3.9976,0;-2.604,-5.5001,0;0,-6.0104,0;-2.5981,-.5,0;0,3.0104,0;.869,-4.5001,0;-2.601,-4.5001,0;-.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,-2.7469,0;-2.1662,-2.7469,0;.433,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4822,-3.5653,0;1.9848,-4.4299,0;2.1658,-3.7463,0;-2.104,-5.5016,0;-3.104,-5.4987,0;-2.6054,-6.0001,0;-.25,-6.4434,0;.25,-5.5774,0;.433,-6.2604,0;

Duplicates CHEMBL103856;CHEMBL322446

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103856.sdf

Formula	C₁₉H₁₉NO₄
MW	325.36
InChIKey	IHKBGXGPWWAEPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.78518
PSA	60.71
MR	92.336
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.90012
PM7_Total_Energy_ev	-3954.73587
PM7_Electronic_Energy_ev	-29973.45958
PM7_Dipole_Debye	6.65366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	345.71
PM7_COSMO_Volue_cubic_ang	408.33
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.8593574537865236
OPENEYE_Name	(~{E})-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILES	C(#N)C(=Cc1ccc(cc1)OC)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)/C=C(c1cc(OC)c(c(c1)OC)OC)/C#N
InChI	1/C19H19NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11H,1-4H3
InChI_3D	1S/C19H19NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11H,1-4H3/b15-9-
AuxInfo	1/0/N:16,17,18,19,2,3,4,5,14,6,7,1,8,9,15,10,11,12,13,20,21,22,23,24/E:(2,3)(5,6)(7,8)(10,11)(17,18)(22,23)/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s2d3;d6s7;s4d5;s6;d7;d11s12;s8;s1s9w14;;;;;t1;s10s16;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s7;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-2.9975,0;-1.7335,-2.9975,0;;-.866,-2.5,0;0,2.0104,0;.0015,-4.0027,0;-1.7335,-4.0027,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;-.866,3.5104,0;1.7335,-3.9976,0;-2.604,-5.5001,0;0,-6.0104,0;-2.5981,-.5,0;0,3.0104,0;.869,-4.5001,0;-2.601,-4.5001,0;-.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,-2.7469,0;-2.1662,-2.7469,0;.433,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4822,-3.5653,0;1.9848,-4.4299,0;2.1658,-3.7463,0;-2.104,-5.5016,0;-3.104,-5.4987,0;-2.6054,-6.0001,0;-.25,-6.4434,0;.25,-5.5774,0;.433,-6.2604,0;
Duplicates	CHEMBL103856;CHEMBL322446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103856.sdf