CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185242 (99891)

Formula C₁₉H₁₈O₈

MW 374.35

InChIKey KTHMSMULCFSZJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.9056

PSA 107.59

MR 97.934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.59264

PM7_Total_Energy_ev -4936.19449

PM7_Electronic_Energy_ev -37539.34008

PM7_Dipole_Debye 2.55824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 368.56

PM7_COSMO_Volue_cubic_ang 412.56

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.8796727451477864

OPENEYE_Name 7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,5,6-trimethoxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3OC)OC)O)OC)OC)O

Canonical_SMILES COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)OC)OC

InChI 1/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-13(27-16)8-11(21)17(24-2)18(14)25-3/h5-8,20-21H,1-4H3

InChI_3D 1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-13(27-16)8-11(21)17(24-2)18(14)25-3/h5-8,20-21H,1-4H3

AuxInfo 1/0/N:16,18,17,19,1,2,3,4,5,8,10,9,7,6,14,13,12,11,15,22,23,20,24,26,25,27,21/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;;;d14;s7s13;s8;s10;s9s16;s11s17;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;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;.0012,-1.9973,0;-1.732,-.0025,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-1.5182,1.8762,0;6.9541,.9939,0;.8675,-1.4978,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;-1.9504,1.6249,0;

Duplicates ChEBI185242

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185242.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185242.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185242.sdf

Formula	C₁₉H₁₈O₈
MW	374.35
InChIKey	KTHMSMULCFSZJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.9056
PSA	107.59
MR	97.934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.59264
PM7_Total_Energy_ev	-4936.19449
PM7_Electronic_Energy_ev	-37539.34008
PM7_Dipole_Debye	2.55824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	368.56
PM7_COSMO_Volue_cubic_ang	412.56
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.8796727451477864
OPENEYE_Name	7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,5,6-trimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3OC)OC)O)OC)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)OC)OC
InChI	1/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-13(27-16)8-11(21)17(24-2)18(14)25-3/h5-8,20-21H,1-4H3
InChI_3D	1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-13(27-16)8-11(21)17(24-2)18(14)25-3/h5-8,20-21H,1-4H3
AuxInfo	1/0/N:16,18,17,19,1,2,3,4,5,8,10,9,7,6,14,13,12,11,15,22,23,20,24,26,25,27,21/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;;;d14;s7s13;s8;s10;s9s16;s11s17;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;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;.0012,-1.9973,0;-1.732,-.0025,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-1.5182,1.8762,0;6.9541,.9939,0;.8675,-1.4978,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;-1.9504,1.6249,0;
Duplicates	ChEBI185242
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185242.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185242.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185242.sdf