CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185437 (100066)

Formula C₁₉H₂₀O₅

MW 328.36

InChIKey WUYKBZIDDZGBOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.8937

PSA 101.15

MR 95.647

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.6824

PM7_Total_Energy_ev -4079.79018

PM7_Electronic_Energy_ev -28892.24428

PM7_Dipole_Debye 3.47034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.413

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 358.07

PM7_COSMO_Volue_cubic_ang 396.34

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.413

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.5151309282913874

OPENEYE_Name 6-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-3-(3-methylbut-2-enyl)benzene-1,2,4-triol

SMILES c1cc(cc(c1C=Cc2cc(c(c(c2O)O)CC=C(C)C)O)O)O

Canonical_SMILES CC(=CCc1c(O)cc(c(c1O)O)/C=C/c1ccc(cc1O)O)C

InChI 1/C19H20O5/c1-11(2)3-8-15-17(22)9-13(18(23)19(15)24)5-4-12-6-7-14(20)10-16(12)21/h3-7,9-10,20-24H,8H2,1-2H3

InChI_3D 1S/C19H20O5/c1-11(2)3-8-15-17(22)9-13(18(23)19(15)24)5-4-12-6-7-14(20)10-16(12)21/h3-7,9-10,20-24H,8H2,1-2H3/b5-4+

AuxInfo 1/0/N:17,18,15,13,14,1,2,19,3,4,16,5,6,8,7,10,9,11,12,20,22,21,23,24/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;s2d4;s3d7;s4d5;s6;s7d11;s5;s6w13;;d15;s16;s16;s7s15;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:-.8675,.4975,0;;-3.4707,2.9963,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6054,3.4976,0;-4.3449,4.4951,0;.8675,.4975,0;-4.3404,3.4899,0;0,2.0104,0;-2.6099,4.5028,0;-3.4796,5.0066,0;-1.735,2.0001,0;-1.7379,3.0001,0;-6.0842,5.4824,0;-6.9465,4.976,0;-7.8162,5.4696,0;-6.9392,3.976,0;-5.2145,4.9888,0;1.7328,-.0038,0;-5.2035,2.9849,0;0,3.0104,0;-1.7446,5.004,0;-3.484,6.0066,0;-1.3001,.2469,0;0,-.5,0;-3.4685,2.4963,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-6.0879,5.9824,0;-7.5694,5.9045,0;-8.063,5.0348,0;-8.2511,5.7164,0;-7.4392,3.9724,0;-6.4392,3.9797,0;-6.9355,3.4761,0;-4.9677,5.4236,0;-5.4613,4.5539,0;2.1662,.2456,0;-5.638,3.2323,0;.433,3.2604,0;-1.3112,4.7547,0;-3.0521,6.2585,0;

Duplicates ChEBI185437

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185437.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185437.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185437.sdf

Formula	C₁₉H₂₀O₅
MW	328.36
InChIKey	WUYKBZIDDZGBOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.8937
PSA	101.15
MR	95.647
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.6824
PM7_Total_Energy_ev	-4079.79018
PM7_Electronic_Energy_ev	-28892.24428
PM7_Dipole_Debye	3.47034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.413
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	358.07
PM7_COSMO_Volue_cubic_ang	396.34
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.413
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.5151309282913874
OPENEYE_Name	6-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-3-(3-methylbut-2-enyl)benzene-1,2,4-triol
SMILES	c1cc(cc(c1C=Cc2cc(c(c(c2O)O)CC=C(C)C)O)O)O
Canonical_SMILES	CC(=CCc1c(O)cc(c(c1O)O)/C=C/c1ccc(cc1O)O)C
InChI	1/C19H20O5/c1-11(2)3-8-15-17(22)9-13(18(23)19(15)24)5-4-12-6-7-14(20)10-16(12)21/h3-7,9-10,20-24H,8H2,1-2H3
InChI_3D	1S/C19H20O5/c1-11(2)3-8-15-17(22)9-13(18(23)19(15)24)5-4-12-6-7-14(20)10-16(12)21/h3-7,9-10,20-24H,8H2,1-2H3/b5-4+
AuxInfo	1/0/N:17,18,15,13,14,1,2,19,3,4,16,5,6,8,7,10,9,11,12,20,22,21,23,24/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;s2d4;s3d7;s4d5;s6;s7d11;s5;s6w13;;d15;s16;s16;s7s15;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:-.8675,.4975,0;;-3.4707,2.9963,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6054,3.4976,0;-4.3449,4.4951,0;.8675,.4975,0;-4.3404,3.4899,0;0,2.0104,0;-2.6099,4.5028,0;-3.4796,5.0066,0;-1.735,2.0001,0;-1.7379,3.0001,0;-6.0842,5.4824,0;-6.9465,4.976,0;-7.8162,5.4696,0;-6.9392,3.976,0;-5.2145,4.9888,0;1.7328,-.0038,0;-5.2035,2.9849,0;0,3.0104,0;-1.7446,5.004,0;-3.484,6.0066,0;-1.3001,.2469,0;0,-.5,0;-3.4685,2.4963,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-6.0879,5.9824,0;-7.5694,5.9045,0;-8.063,5.0348,0;-8.2511,5.7164,0;-7.4392,3.9724,0;-6.4392,3.9797,0;-6.9355,3.4761,0;-4.9677,5.4236,0;-5.4613,4.5539,0;2.1662,.2456,0;-5.638,3.2323,0;.433,3.2604,0;-1.3112,4.7547,0;-3.0521,6.2585,0;
Duplicates	ChEBI185437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185437.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185437.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185437.sdf