CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178406 (94538)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey NTAJFHWMQLZQMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.2421

PSA 74.22

MR 93.9215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.47841

PM7_Total_Energy_ev -4400.42945

PM7_Electronic_Energy_ev -34120.71325

PM7_Dipole_Debye 4.80225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 363.99

PM7_COSMO_Volue_cubic_ang 421.1

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 2.7646640875133404

OPENEYE_Name 1-(2-hydroxy-3,4,5,6-tetramethoxy-phenyl)-3-phenyl-propan-1-one

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

Canonical_SMILES COc1c(C(=O)CCc2ccccc2)c(O)c(c(c1OC)OC)OC

InChI 1/C19H22O6/c1-22-16-14(13(20)11-10-12-8-6-5-7-9-12)15(21)17(23-2)19(25-4)18(16)24-3/h5-9,21H,10-11H2,1-4H3

InChI_3D 1S/C19H22O6/c1-22-16-14(13(20)11-10-12-8-6-5-7-9-12)15(21)17(23-2)19(25-4)18(16)24-3/h5-9,21H,10-11H2,1-4H3

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,18,19,7,13,6,8,9,10,11,12,20,21,22,23,24,25/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s8;d9;d10s11;s6;;;;;s7;s13s18;d13;s8;s9s14;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,5.5104,0;0,2.0104,0;1.7306,5.0079,0;.8631,6.5104,0;2.6012,5.5105,0;1.7337,7.013,0;2.6071,6.5156,0;0,5.0104,0;-.0051,8.0092,0;4.1112,3.631,0;2.5952,8.5156,0;4.3391,6.5156,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;1.7292,4.0079,0;-.0036,7.0092,0;4.1141,4.631,0;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;.4949,8.0099,0;-.5051,8.0084,0;-.0058,8.5092,0;3.6112,3.6325,0;4.6112,3.6295,0;4.1097,3.131,0;2.8465,8.0833,0;2.344,8.9478,0;3.0275,8.7669,0;4.0891,6.0826,0;4.5891,6.9486,0;4.7721,6.2656,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;1.2958,3.7585,0;

Duplicates ChEBI178406

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178406.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	NTAJFHWMQLZQMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.2421
PSA	74.22
MR	93.9215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.47841
PM7_Total_Energy_ev	-4400.42945
PM7_Electronic_Energy_ev	-34120.71325
PM7_Dipole_Debye	4.80225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	363.99
PM7_COSMO_Volue_cubic_ang	421.1
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	2.7646640875133404
OPENEYE_Name	1-(2-hydroxy-3,4,5,6-tetramethoxy-phenyl)-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(c(c(c(c2OC)OC)OC)OC)O
Canonical_SMILES	COc1c(C(=O)CCc2ccccc2)c(O)c(c(c1OC)OC)OC
InChI	1/C19H22O6/c1-22-16-14(13(20)11-10-12-8-6-5-7-9-12)15(21)17(23-2)19(25-4)18(16)24-3/h5-9,21H,10-11H2,1-4H3
InChI_3D	1S/C19H22O6/c1-22-16-14(13(20)11-10-12-8-6-5-7-9-12)15(21)17(23-2)19(25-4)18(16)24-3/h5-9,21H,10-11H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,18,19,7,13,6,8,9,10,11,12,20,21,22,23,24,25/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s8;d9;d10s11;s6;;;;;s7;s13s18;d13;s8;s9s14;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,5.5104,0;0,2.0104,0;1.7306,5.0079,0;.8631,6.5104,0;2.6012,5.5105,0;1.7337,7.013,0;2.6071,6.5156,0;0,5.0104,0;-.0051,8.0092,0;4.1112,3.631,0;2.5952,8.5156,0;4.3391,6.5156,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;1.7292,4.0079,0;-.0036,7.0092,0;4.1141,4.631,0;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;.4949,8.0099,0;-.5051,8.0084,0;-.0058,8.5092,0;3.6112,3.6325,0;4.6112,3.6295,0;4.1097,3.131,0;2.8465,8.0833,0;2.344,8.9478,0;3.0275,8.7669,0;4.0891,6.0826,0;4.5891,6.9486,0;4.7721,6.2656,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;1.2958,3.7585,0;
Duplicates	ChEBI178406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178406.sdf