CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28106 (8030)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey DUWPGRAKHMEPCM-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 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.2082

PSA 77.76

MR 96.0375

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.73115

PM7_Total_Energy_ev -3907.22084

PM7_Electronic_Energy_ev -27867.49622

PM7_Dipole_Debye 3.69107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 362.63

PM7_COSMO_Volue_cubic_ang 401.61

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 3.1114744582043343

OPENEYE_Name (~{E})-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2ccc(c(c2O)CC=C(C)C)O)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C

InChI 1/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3

InChI_3D 1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+

AuxInfo 1/0/N:18,19,15,1,2,13,4,5,20,3,14,6,17,7,10,9,8,16,11,12,22,21,23,24/E:(1,2)(4,5)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;s7;w13;;s8s14;d15;s17;s17;s9s15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;1.7291,-4.0052,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,-4.5053,0;;1.7321,-3,0;3.467,-3.0051,0;0,2.0104,0;3.4641,-4.0103,0;2.601,-2.4949,0;0,-1,0;.866,-1.5,0;5.205,-2.0154,0;.866,-2.5,0;6.068,-2.5205,0;6.0621,-3.5204,0;6.937,-2.0256,0;4.336,-2.5102,0;0,-3,0;0,3.0104,0;4.3279,-4.5141,0;2.604,-1.4949,0;-1.3001,.2469,0;1.3001,.2469,0;1.2957,-4.2545,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,-5.0053,0;-.433,-1.25,0;1.299,-1.25,0;5.2079,-1.5154,0;5.5621,-3.5175,0;6.5621,-3.5234,0;6.0592,-4.0204,0;7.1844,-2.4601,0;6.6895,-1.5911,0;7.3715,-1.7781,0;4.0886,-2.0758,0;4.5834,-2.9447,0;-.433,3.2604,0;4.762,-4.266,0;3.0377,-1.2461,0;

Duplicates ChEBI28106

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28106.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	DUWPGRAKHMEPCM-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	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.2082
PSA	77.76
MR	96.0375
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.73115
PM7_Total_Energy_ev	-3907.22084
PM7_Electronic_Energy_ev	-27867.49622
PM7_Dipole_Debye	3.69107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	362.63
PM7_COSMO_Volue_cubic_ang	401.61
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	3.1114744582043343
OPENEYE_Name	(~{E})-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(c(c2O)CC=C(C)C)O)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C
InChI	1/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3
InChI_3D	1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
AuxInfo	1/0/N:18,19,15,1,2,13,4,5,20,3,14,6,17,7,10,9,8,16,11,12,22,21,23,24/E:(1,2)(4,5)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;s7;w13;;s8s14;d15;s17;s17;s9s15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;1.7291,-4.0052,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,-4.5053,0;;1.7321,-3,0;3.467,-3.0051,0;0,2.0104,0;3.4641,-4.0103,0;2.601,-2.4949,0;0,-1,0;.866,-1.5,0;5.205,-2.0154,0;.866,-2.5,0;6.068,-2.5205,0;6.0621,-3.5204,0;6.937,-2.0256,0;4.336,-2.5102,0;0,-3,0;0,3.0104,0;4.3279,-4.5141,0;2.604,-1.4949,0;-1.3001,.2469,0;1.3001,.2469,0;1.2957,-4.2545,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,-5.0053,0;-.433,-1.25,0;1.299,-1.25,0;5.2079,-1.5154,0;5.5621,-3.5175,0;6.5621,-3.5234,0;6.0592,-4.0204,0;7.1844,-2.4601,0;6.6895,-1.5911,0;7.3715,-1.7781,0;4.0886,-2.0758,0;4.5834,-2.9447,0;-.433,3.2604,0;4.762,-4.266,0;3.0377,-1.2461,0;
Duplicates	ChEBI28106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28106.sdf