CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9582 (4367)

Formula C₁₈H₁₆O₈

MW 360.32

InChIKey BAIRXMVFPKLWSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.6026

PSA 118.59

MR 93.465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.54895

PM7_Total_Energy_ev -4786.99742

PM7_Electronic_Energy_ev -35136.19329

PM7_Dipole_Debye 2.77996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 347.57

PM7_COSMO_Volue_cubic_ang 392.31

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.1610448204598294

OPENEYE_Name 5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7,8-dimethoxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)O)OC)OC)OC)O

Canonical_SMILES COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)O)OC

InChI 1/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3

InChI_3D 1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3

AuxInfo 1/0/N:16,18,17,1,2,3,13,4,7,15,14,8,5,9,11,6,12,10,21,19,22,23,24,26,25,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;;s4d13;s5s13;;;;d15;s6s14;s7;s9;s11;s8s16;s10s17;s12s18;s1;s2;s3;s13;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;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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9532,-.0061,0;.0014,3.0135,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;-.8653,-.5013,0;6.9541,.9939,0;.8676,2.5138,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;-.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;6.9475,3.5016,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates ChEBI9582

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9582.sdf

Formula	C₁₈H₁₆O₈
MW	360.32
InChIKey	BAIRXMVFPKLWSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.6026
PSA	118.59
MR	93.465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.54895
PM7_Total_Energy_ev	-4786.99742
PM7_Electronic_Energy_ev	-35136.19329
PM7_Dipole_Debye	2.77996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	347.57
PM7_COSMO_Volue_cubic_ang	392.31
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.1610448204598294
OPENEYE_Name	5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7,8-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)O)OC)OC)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)O)OC
InChI	1/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3
InChI_3D	1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3
AuxInfo	1/0/N:16,18,17,1,2,3,13,4,7,15,14,8,5,9,11,6,12,10,21,19,22,23,24,26,25,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;;s4d13;s5s13;;;;d15;s6s14;s7;s9;s11;s8s16;s10s17;s12s18;s1;s2;s3;s13;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;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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9532,-.0061,0;.0014,3.0135,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;-.8653,-.5013,0;6.9541,.9939,0;.8676,2.5138,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;-.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;6.9475,3.5016,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	ChEBI9582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9582.sdf