CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193230 (106598)

Formula C₁₈H₂₀O₆

MW 332.35

InChIKey FFDGJNNLRYXIIZ-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 1.92

logP 2.9391

PSA 85.22

MR 89.4525

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.78327

PM7_Total_Energy_ev -4251.86303

PM7_Electronic_Energy_ev -30469.14333

PM7_Dipole_Debye 5.824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 357.65

PM7_COSMO_Volue_cubic_ang 385.8

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.472378772635815

OPENEYE_Name 1-(2,4-dihydroxy-6-methoxy-phenyl)-3-(3,4-dimethoxyphenyl)propan-1-one

SMILES c1cc(c(cc1CCC(=O)c2c(cc(cc2OC)O)O)OC)OC

Canonical_SMILES COc1cc(CCC(=O)c2c(O)cc(cc2OC)O)ccc1OC

InChI 1/C18H20O6/c1-22-15-7-5-11(8-16(15)23-2)4-6-13(20)18-14(21)9-12(19)10-17(18)24-3/h5,7-10,19,21H,4,6H2,1-3H3

InChI_3D 1S/C18H20O6/c1-22-15-7-5-11(8-16(15)23-2)4-6-13(20)18-14(21)9-12(19)10-17(18)24-3/h5,7-10,19,21H,4,6H2,1-3H3

AuxInfo 1/0/N:14,15,16,17,1,18,2,3,4,5,7,10,13,11,8,9,12,6,20,19,21,22,23,24/rA:44nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;d4s5;s4d6;d5s6;s6;;;;s7;s13s17;d13;s10;s11;s8s14;s9s15;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;.8675,1.5027,0;2.5877,-3.5051,0;4.3228,-3.5126,0;3.4619,-2.0063,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4501,-4.0114,0;2.5892,-2.505,0;4.3332,-2.5075,0;3.4634,-1.0063,0;-2.3886,3.3732,0;.866,3.5104,0;6.0652,-2.5152,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;3.4442,-5.0114,0;1.7247,-2.0025,0;-2.3856,2.3732,0;0,3.0104,0;5.2014,-2.0113,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1536,-3.7532,0;4.754,-3.7658,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8133,-2.9471,0;6.3171,-2.0832,0;6.4971,-2.7671,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;3.0098,-5.2588,0;1.2909,-2.2512,0;

Duplicates ChEBI193230

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193230.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193230.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193230.sdf

Formula	C₁₈H₂₀O₆
MW	332.35
InChIKey	FFDGJNNLRYXIIZ-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	1.92
logP	2.9391
PSA	85.22
MR	89.4525
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.78327
PM7_Total_Energy_ev	-4251.86303
PM7_Electronic_Energy_ev	-30469.14333
PM7_Dipole_Debye	5.824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	357.65
PM7_COSMO_Volue_cubic_ang	385.8
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.472378772635815
OPENEYE_Name	1-(2,4-dihydroxy-6-methoxy-phenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
SMILES	c1cc(c(cc1CCC(=O)c2c(cc(cc2OC)O)O)OC)OC
Canonical_SMILES	COc1cc(CCC(=O)c2c(O)cc(cc2OC)O)ccc1OC
InChI	1/C18H20O6/c1-22-15-7-5-11(8-16(15)23-2)4-6-13(20)18-14(21)9-12(19)10-17(18)24-3/h5,7-10,19,21H,4,6H2,1-3H3
InChI_3D	1S/C18H20O6/c1-22-15-7-5-11(8-16(15)23-2)4-6-13(20)18-14(21)9-12(19)10-17(18)24-3/h5,7-10,19,21H,4,6H2,1-3H3
AuxInfo	1/0/N:14,15,16,17,1,18,2,3,4,5,7,10,13,11,8,9,12,6,20,19,21,22,23,24/rA:44nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;d4s5;s4d6;d5s6;s6;;;;s7;s13s17;d13;s10;s11;s8s14;s9s15;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;.8675,1.5027,0;2.5877,-3.5051,0;4.3228,-3.5126,0;3.4619,-2.0063,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4501,-4.0114,0;2.5892,-2.505,0;4.3332,-2.5075,0;3.4634,-1.0063,0;-2.3886,3.3732,0;.866,3.5104,0;6.0652,-2.5152,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;3.4442,-5.0114,0;1.7247,-2.0025,0;-2.3856,2.3732,0;0,3.0104,0;5.2014,-2.0113,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1536,-3.7532,0;4.754,-3.7658,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8133,-2.9471,0;6.3171,-2.0832,0;6.4971,-2.7671,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;3.0098,-5.2588,0;1.2909,-2.2512,0;
Duplicates	ChEBI193230
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193230.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193230.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193230.sdf