CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193461 (106800)

Formula C₁₇H₁₈O₆

MW 318.33

InChIKey JVIALVQYQIGJCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.6361

PSA 96.22

MR 84.9835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.98452

PM7_Total_Energy_ev -4102.31451

PM7_Electronic_Energy_ev -28367.28379

PM7_Dipole_Debye 6.00796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 340.3

PM7_COSMO_Volue_cubic_ang 369.69

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.5225159258378893

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4,6-dimethoxy-phenyl)propan-1-one

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

Canonical_SMILES COc1cc(O)c(c(c1)OC)C(=O)CCc1ccc(c(c1)O)O

InChI 1/C17H18O6/c1-22-11-8-15(21)17(16(9-11)23-2)13(19)6-4-10-3-5-12(18)14(20)7-10/h3,5,7-9,18,20-21H,4,6H2,1-2H3

InChI_3D 1S/C17H18O6/c1-22-11-8-15(21)17(16(9-11)23-2)13(19)6-4-10-3-5-12(18)14(20)7-10/h3,5,7-9,18,20-21H,4,6H2,1-2H3

AuxInfo 1/0/N:14,15,1,16,2,17,3,4,5,7,10,8,13,9,11,12,6,19,18,20,21,22,23/rA:41nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;d4s5;s4d6;d5s6;s6;;;s7;s13s16;d13;s8;s9;s11;s10s14;s12s15;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;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;2.5753,-5.5063,0;6.0652,-2.5152,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;1.7247,-2.0025,0;3.4442,-5.0114,0;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;2.3278,-5.0718,0;2.8228,-5.9408,0;2.1408,-5.7538,0;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;-2.1673,1.7489,0;-.433,3.2604,0;1.2909,-2.2512,0;

Duplicates ChEBI193461

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193461.sdf

Formula	C₁₇H₁₈O₆
MW	318.33
InChIKey	JVIALVQYQIGJCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.6361
PSA	96.22
MR	84.9835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.98452
PM7_Total_Energy_ev	-4102.31451
PM7_Electronic_Energy_ev	-28367.28379
PM7_Dipole_Debye	6.00796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	340.3
PM7_COSMO_Volue_cubic_ang	369.69
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.5225159258378893
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4,6-dimethoxy-phenyl)propan-1-one
SMILES	c1cc(c(cc1CCC(=O)c2c(cc(cc2OC)OC)O)O)O
Canonical_SMILES	COc1cc(O)c(c(c1)OC)C(=O)CCc1ccc(c(c1)O)O
InChI	1/C17H18O6/c1-22-11-8-15(21)17(16(9-11)23-2)13(19)6-4-10-3-5-12(18)14(20)7-10/h3,5,7-9,18,20-21H,4,6H2,1-2H3
InChI_3D	1S/C17H18O6/c1-22-11-8-15(21)17(16(9-11)23-2)13(19)6-4-10-3-5-12(18)14(20)7-10/h3,5,7-9,18,20-21H,4,6H2,1-2H3
AuxInfo	1/0/N:14,15,1,16,2,17,3,4,5,7,10,8,13,9,11,12,6,19,18,20,21,22,23/rA:41nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;d4s5;s4d6;d5s6;s6;;;s7;s13s16;d13;s8;s9;s11;s10s14;s12s15;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;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;2.5753,-5.5063,0;6.0652,-2.5152,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;1.7247,-2.0025,0;3.4442,-5.0114,0;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;2.3278,-5.0718,0;2.8228,-5.9408,0;2.1408,-5.7538,0;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;-2.1673,1.7489,0;-.433,3.2604,0;1.2909,-2.2512,0;
Duplicates	ChEBI193461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193461.sdf