CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180429 (96281)

Formula C₁₈H₁₆O₉

MW 376.32

InChIKey YQCBMLNWGMLSHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 2.3082

PSA 138.82

MR 95.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.2302

PM7_Total_Energy_ev -5081.91683

PM7_Electronic_Energy_ev -38293.94882

PM7_Dipole_Debye 3.38928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 353.33

PM7_COSMO_Volue_cubic_ang 400.67

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 3.21527667370923

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7,8-trimethoxy-chromen-4-one

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

Canonical_SMILES COc1c(O)c(O)c2c(c1OC)oc(c(c2=O)OC)c1ccc(c(c1)O)O

InChI 1/C18H16O9/c1-24-16-12(22)10-11(21)13(23)17(25-2)18(26-3)15(10)27-14(16)7-4-5-8(19)9(20)6-7/h4-6,19-21,23H,1-3H3

InChI_3D 1S/C18H16O9/c1-24-16-12(22)10-11(21)13(23)17(25-2)18(26-3)15(10)27-14(16)7-4-5-8(19)9(20)6-7/h4-6,19-21,23H,1-3H3

AuxInfo 1/0/N:18,17,16,1,2,3,4,7,8,5,9,14,11,13,6,15,12,10,21,22,23,19,24,27,26,25,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;d14;s6s13;s7;s8;s9;s11;s10s16;s12s17;s15s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0014,3.0135,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8653,-.5013,0;.8676,2.5138,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates ChEBI180429

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180429.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180429.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180429.sdf

Formula	C₁₈H₁₆O₉
MW	376.32
InChIKey	YQCBMLNWGMLSHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	2.3082
PSA	138.82
MR	95.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.2302
PM7_Total_Energy_ev	-5081.91683
PM7_Electronic_Energy_ev	-38293.94882
PM7_Dipole_Debye	3.38928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	353.33
PM7_COSMO_Volue_cubic_ang	400.67
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	3.21527667370923
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7,8-trimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)O)OC)OC)OC)O)O
Canonical_SMILES	COc1c(O)c(O)c2c(c1OC)oc(c(c2=O)OC)c1ccc(c(c1)O)O
InChI	1/C18H16O9/c1-24-16-12(22)10-11(21)13(23)17(25-2)18(26-3)15(10)27-14(16)7-4-5-8(19)9(20)6-7/h4-6,19-21,23H,1-3H3
InChI_3D	1S/C18H16O9/c1-24-16-12(22)10-11(21)13(23)17(25-2)18(26-3)15(10)27-14(16)7-4-5-8(19)9(20)6-7/h4-6,19-21,23H,1-3H3
AuxInfo	1/0/N:18,17,16,1,2,3,4,7,8,5,9,14,11,13,6,15,12,10,21,22,23,19,24,27,26,25,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;;;d14;s6s13;s7;s8;s9;s11;s10s16;s12s17;s15s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0014,3.0135,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8653,-.5013,0;.8676,2.5138,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	ChEBI180429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180429.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180429.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180429.sdf