CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184598 (99295)

Formula C₁₈H₂₀O₆

MW 332.35

InChIKey HIEHRZJVVWOTEJ-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 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.9391

PSA 85.22

MR 89.4525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.00141

PM7_Total_Energy_ev -4250.98689

PM7_Electronic_Energy_ev -31588.38246

PM7_Dipole_Debye 4.02697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 346.4

PM7_COSMO_Volue_cubic_ang 392.07

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.7911963627426886

OPENEYE_Name 1-(2,5-dihydroxy-3,4,6-trimethoxy-phenyl)-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c(c(c(c(c2OC)O)OC)OC)O

Canonical_SMILES COc1c(C(=O)CCc2ccccc2)c(O)c(c(c1O)OC)OC

InChI 1/C18H20O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-8,20-21H,9-10H2,1-3H3

InChI_3D 1S/C18H20O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-8,20-21H,9-10H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,17,18,7,13,6,8,10,9,11,12,19,20,21,22,23,24/E:(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;d9;s8;s10d11;s6;;;;s7;s13s17;d13;s8;s10;s9s14;s11s15;s12s16;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.5104,0;0,2.0104,0;-.8631,6.5104,0;-1.7306,5.0079,0;-2.6012,5.5105,0;-1.7337,7.013,0;-2.6071,6.5156,0;0,5.0104,0;-2.5945,3.5066,0;-.8632,8.5105,0;-3.4731,8.0156,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;.0036,7.0092,0;-3.4657,5.0079,0;-1.7292,4.0079,0;-1.7307,8.013,0;-3.4731,7.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8451,3.9393,0;-2.3438,3.074,0;-3.0271,3.256,0;-.6145,8.0767,0;-1.1119,8.9442,0;-.4295,8.7592,0;-2.9731,8.0156,0;-3.9731,8.0156,0;-3.4731,8.5156,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.4363,6.7585,0;-3.8994,5.2566,0;

Duplicates ChEBI184598

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184598.sdf

Formula	C₁₈H₂₀O₆
MW	332.35
InChIKey	HIEHRZJVVWOTEJ-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	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.9391
PSA	85.22
MR	89.4525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.00141
PM7_Total_Energy_ev	-4250.98689
PM7_Electronic_Energy_ev	-31588.38246
PM7_Dipole_Debye	4.02697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	346.4
PM7_COSMO_Volue_cubic_ang	392.07
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.7911963627426886
OPENEYE_Name	1-(2,5-dihydroxy-3,4,6-trimethoxy-phenyl)-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(c(c(c(c2OC)O)OC)OC)O
Canonical_SMILES	COc1c(C(=O)CCc2ccccc2)c(O)c(c(c1O)OC)OC
InChI	1/C18H20O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-8,20-21H,9-10H2,1-3H3
InChI_3D	1S/C18H20O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-8,20-21H,9-10H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,17,18,7,13,6,8,10,9,11,12,19,20,21,22,23,24/E:(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;d9;s8;s10d11;s6;;;;s7;s13s17;d13;s8;s10;s9s14;s11s15;s12s16;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.5104,0;0,2.0104,0;-.8631,6.5104,0;-1.7306,5.0079,0;-2.6012,5.5105,0;-1.7337,7.013,0;-2.6071,6.5156,0;0,5.0104,0;-2.5945,3.5066,0;-.8632,8.5105,0;-3.4731,8.0156,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;.0036,7.0092,0;-3.4657,5.0079,0;-1.7292,4.0079,0;-1.7307,8.013,0;-3.4731,7.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8451,3.9393,0;-2.3438,3.074,0;-3.0271,3.256,0;-.6145,8.0767,0;-1.1119,8.9442,0;-.4295,8.7592,0;-2.9731,8.0156,0;-3.9731,8.0156,0;-3.4731,8.5156,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.4363,6.7585,0;-3.8994,5.2566,0;
Duplicates	ChEBI184598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184598.sdf