CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182556 (97613)

Formula C₁₇H₁₄O₈

MW 346.29

InChIKey GLMWHQIFJIURES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 2.2996

PSA 129.59

MR 88.996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.26431

PM7_Total_Energy_ev -4637.47298

PM7_Electronic_Energy_ev -32751.37137

PM7_Dipole_Debye 1.76673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 330.77

PM7_COSMO_Volue_cubic_ang 364.1

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.127275992249098

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

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

Canonical_SMILES COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

InChI 1/C17H14O8/c1-23-16-13(21)12-10(20)6-11(7-3-4-8(18)9(19)5-7)25-15(12)17(24-2)14(16)22/h3-6,18-19,21-22H,1-2H3

InChI_3D 1S/C17H14O8/c1-23-16-13(21)12-10(20)6-11(7-3-4-8(18)9(19)5-7)25-15(12)17(24-2)14(16)22/h3-6,18-19,21-22H,1-2H3

AuxInfo 1/0/N:17,16,1,2,3,13,4,7,8,15,14,5,9,11,6,12,10,20,21,18,22,23,25,24,19/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;;d15;s6s14;s7;s8;s9;s11;s10s16;s12s17;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s20;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;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.9504,1.6249,0;

Duplicates ChEBI182556

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182556.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182556.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182556.sdf

Formula	C₁₇H₁₄O₈
MW	346.29
InChIKey	GLMWHQIFJIURES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	2.2996
PSA	129.59
MR	88.996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.26431
PM7_Total_Energy_ev	-4637.47298
PM7_Electronic_Energy_ev	-32751.37137
PM7_Dipole_Debye	1.76673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	330.77
PM7_COSMO_Volue_cubic_ang	364.1
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.127275992249098
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)O)O
Canonical_SMILES	COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O
InChI	1/C17H14O8/c1-23-16-13(21)12-10(20)6-11(7-3-4-8(18)9(19)5-7)25-15(12)17(24-2)14(16)22/h3-6,18-19,21-22H,1-2H3
InChI_3D	1S/C17H14O8/c1-23-16-13(21)12-10(20)6-11(7-3-4-8(18)9(19)5-7)25-15(12)17(24-2)14(16)22/h3-6,18-19,21-22H,1-2H3
AuxInfo	1/0/N:17,16,1,2,3,13,4,7,8,15,14,5,9,11,6,12,10,20,21,18,22,23,25,24,19/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;;d15;s6s14;s7;s8;s9;s11;s10s16;s12s17;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s20;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;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.9504,1.6249,0;
Duplicates	ChEBI182556
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182556.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182556.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182556.sdf