CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187087 (101537)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey YYXIVLBFQSWHBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.9024

PSA 109.36

MR 91.939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.83074

PM7_Total_Energy_ev -4492.62067

PM7_Electronic_Energy_ev -32576.62579

PM7_Dipole_Debye 3.16472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 342.46

PM7_COSMO_Volue_cubic_ang 374.59

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.011720774291498

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)C)O)OC)OC)O

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

InChI 1/C18H16O7/c1-8-11(20)7-13-14(15(8)21)16(22)18(24-3)17(25-13)9-4-5-10(19)12(6-9)23-2/h4-7,19-21H,1-3H3

InChI_3D 1S/C18H16O7/c1-8-11(20)7-13-14(15(8)21)16(22)18(24-3)17(25-13)9-4-5-10(19)12(6-9)23-2/h4-7,19-21H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,7,5,9,11,10,8,6,12,14,13,15,21,22,23,19,24,25,20/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;s5;s6;d13s14;s7;;;d14;s8s13;s9;s11;s12;s10s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;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;-.8653,-.5013,0;7.8206,1.4931,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9541,.9939,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI187087

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187087.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	YYXIVLBFQSWHBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.9024
PSA	109.36
MR	91.939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.83074
PM7_Total_Energy_ev	-4492.62067
PM7_Electronic_Energy_ev	-32576.62579
PM7_Dipole_Debye	3.16472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	342.46
PM7_COSMO_Volue_cubic_ang	374.59
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.011720774291498
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methoxy-6-methyl-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)C)O)OC)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)C
InChI	1/C18H16O7/c1-8-11(20)7-13-14(15(8)21)16(22)18(24-3)17(25-13)9-4-5-10(19)12(6-9)23-2/h4-7,19-21H,1-3H3
InChI_3D	1S/C18H16O7/c1-8-11(20)7-13-14(15(8)21)16(22)18(24-3)17(25-13)9-4-5-10(19)12(6-9)23-2/h4-7,19-21H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,7,5,9,11,10,8,6,12,14,13,15,21,22,23,19,24,25,20/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;s5;s6;d13s14;s7;;;d14;s8s13;s9;s11;s12;s10s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;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;-.8653,-.5013,0;7.8206,1.4931,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9541,.9939,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI187087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187087.sdf