CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193246 (106612)

Formula C₁₉H₁₈O₇

MW 358.35

InChIKey WLLOTQCRMSKSCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.2054

PSA 98.36

MR 96.408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.86652

PM7_Total_Energy_ev -4642.12044

PM7_Electronic_Energy_ev -34938.2272

PM7_Dipole_Debye 2.59795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 358.82

PM7_COSMO_Volue_cubic_ang 398.11

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.8923983072258714

OPENEYE_Name 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-8-methyl-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)C)OC)OC)O

Canonical_SMILES COc1cc(ccc1O)c1oc2c(C)c(OC)cc(c2c(=O)c1OC)O

InChI 1/C19H18O7/c1-9-13(23-2)8-12(21)15-16(22)19(25-4)18(26-17(9)15)10-5-6-11(20)14(7-10)24-3/h5-8,20-21H,1-4H3

InChI_3D 1S/C19H18O7/c1-9-13(23-2)8-12(21)15-16(22)19(25-4)18(26-17(9)15)10-5-6-11(20)14(7-10)24-3/h5-8,20-21H,1-4H3

AuxInfo 1/0/N:16,18,17,19,1,2,3,4,7,5,9,11,12,10,6,14,8,13,15,22,23,20,25,24,26,21/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;s5;s6;d13s14;s7;;;;d14;s8s13;s9;s11;s10s17;s12s18;s15s19;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;7.8206,1.4931,0;-2.3827,1.3736,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;6.9541,.9939,0;-1.5182,1.8762,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;6.9475,3.5016,0;1.3004,-1.748,0;

Duplicates ChEBI193246

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193246.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193246.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193246.sdf

Formula	C₁₉H₁₈O₇
MW	358.35
InChIKey	WLLOTQCRMSKSCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.2054
PSA	98.36
MR	96.408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.86652
PM7_Total_Energy_ev	-4642.12044
PM7_Electronic_Energy_ev	-34938.2272
PM7_Dipole_Debye	2.59795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	358.82
PM7_COSMO_Volue_cubic_ang	398.11
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.8923983072258714
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-8-methyl-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)C)OC)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2c(C)c(OC)cc(c2c(=O)c1OC)O
InChI	1/C19H18O7/c1-9-13(23-2)8-12(21)15-16(22)19(25-4)18(26-17(9)15)10-5-6-11(20)14(7-10)24-3/h5-8,20-21H,1-4H3
InChI_3D	1S/C19H18O7/c1-9-13(23-2)8-12(21)15-16(22)19(25-4)18(26-17(9)15)10-5-6-11(20)14(7-10)24-3/h5-8,20-21H,1-4H3
AuxInfo	1/0/N:16,18,17,19,1,2,3,4,7,5,9,11,12,10,6,14,8,13,15,22,23,20,25,24,26,21/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;s5;s6;d13s14;s7;;;;d14;s8s13;s9;s11;s10s17;s12s18;s15s19;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;7.8206,1.4931,0;-2.3827,1.3736,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;6.9541,.9939,0;-1.5182,1.8762,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;6.9475,3.5016,0;1.3004,-1.748,0;
Duplicates	ChEBI193246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193246.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193246.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193246.sdf