CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185091 (99758)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey PSBQRXSCIFYKAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.7678

PSA 94.83

MR 96.141

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.33967

PM7_Total_Energy_ev -4203.0198

PM7_Electronic_Energy_ev -31126.95056

PM7_Dipole_Debye 3.08293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 359.05

PM7_COSMO_Volue_cubic_ang 415.35

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 3.0363447765525247

OPENEYE_Name 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propane-1,3-dione

SMILES c1cc(c(cc1C(=O)CC(=O)c2ccc(cc2O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)C(=O)CC(=O)c1ccc(cc1O)O)C

InChI 1/C20H20O5/c1-12(2)3-4-13-9-14(5-8-17(13)22)18(23)11-20(25)16-7-6-15(21)10-19(16)24/h3,5-10,21-22,24H,4,11H2,1-2H3

InChI_3D 1S/C20H20O5/c1-12(2)3-4-13-9-14(5-8-17(13)22)18(23)11-20(25)16-7-6-15(21)10-19(16)24/h3,5-10,21-22,24H,4,11H2,1-2H3

AuxInfo 1/0/N:17,18,13,19,1,4,2,3,5,6,20,16,9,7,10,8,11,14,12,15,23,24,21,25,22/E:(1,2)/rA:45nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s4d6;s3d9;s6d8;;s7;s8;d13;s16;s16;s9s13;s14s15;d14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:-.8675,.4975,0;.86,-3.5,0;-.8675,1.5027,0;.86,-4.5001,0;.8675,.4975,0;2.5951,-4.5051,0;;1.7321,-3,0;.8675,1.5027,0;1.7231,-5.0051,0;0,2.0104,0;2.604,-3.5,0;2.6025,2.4976,0;0,-1,0;1.7321,-2,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;2.5981,-1.5,0;1.7187,-6.0051,0;0,3.0104,0;3.4715,-3.0026,0;-1.3001,.2469,0;.4274,-3.2494,0;-1.3012,1.7514,0;.4262,-4.7488,0;1.3001,.2469,0;3.0266,-4.7577,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;1.116,-1.067,0;.616,-1.933,0;2.1506,-6.257,0;-.433,3.2604,0;3.473,-2.5026,0;

Duplicates ChEBI185091

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185091.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	PSBQRXSCIFYKAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.7678
PSA	94.83
MR	96.141
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.33967
PM7_Total_Energy_ev	-4203.0198
PM7_Electronic_Energy_ev	-31126.95056
PM7_Dipole_Debye	3.08293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	359.05
PM7_COSMO_Volue_cubic_ang	415.35
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	3.0363447765525247
OPENEYE_Name	1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propane-1,3-dione
SMILES	c1cc(c(cc1C(=O)CC(=O)c2ccc(cc2O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)C(=O)CC(=O)c1ccc(cc1O)O)C
InChI	1/C20H20O5/c1-12(2)3-4-13-9-14(5-8-17(13)22)18(23)11-20(25)16-7-6-15(21)10-19(16)24/h3,5-10,21-22,24H,4,11H2,1-2H3
InChI_3D	1S/C20H20O5/c1-12(2)3-4-13-9-14(5-8-17(13)22)18(23)11-20(25)16-7-6-15(21)10-19(16)24/h3,5-10,21-22,24H,4,11H2,1-2H3
AuxInfo	1/0/N:17,18,13,19,1,4,2,3,5,6,20,16,9,7,10,8,11,14,12,15,23,24,21,25,22/E:(1,2)/rA:45nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s4d6;s3d9;s6d8;;s7;s8;d13;s16;s16;s9s13;s14s15;d14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:-.8675,.4975,0;.86,-3.5,0;-.8675,1.5027,0;.86,-4.5001,0;.8675,.4975,0;2.5951,-4.5051,0;;1.7321,-3,0;.8675,1.5027,0;1.7231,-5.0051,0;0,2.0104,0;2.604,-3.5,0;2.6025,2.4976,0;0,-1,0;1.7321,-2,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;2.5981,-1.5,0;1.7187,-6.0051,0;0,3.0104,0;3.4715,-3.0026,0;-1.3001,.2469,0;.4274,-3.2494,0;-1.3012,1.7514,0;.4262,-4.7488,0;1.3001,.2469,0;3.0266,-4.7577,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;1.116,-1.067,0;.616,-1.933,0;2.1506,-6.257,0;-.433,3.2604,0;3.473,-2.5026,0;
Duplicates	ChEBI185091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185091.sdf