CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193493 (106824)

Formula C₁₇H₁₄O₈

MW 346.29

InChIKey YHWRWADGJQENEZ-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 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 2.305

PSA 140.59

MR 89.493

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.87215

PM7_Total_Energy_ev -4638.41846

PM7_Electronic_Energy_ev -32495.62825

PM7_Dipole_Debye 1.64202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 332.08

PM7_COSMO_Volue_cubic_ang 363.95

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -5.257

PM7_Electronigativity_ev 5.257

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 3.4744844103595676

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

SMILES c1c(cc(c(c1O)OC)O)c2c(c(=O)c3c(o2)cc(c(c3O)C)O)O

Canonical_SMILES COc1c(O)cc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)C

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

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

AuxInfo 1/0/N:16,17,1,2,3,6,4,10,8,9,7,5,11,14,15,13,12,22,20,21,23,18,24,25,19/E:(3,4)(9,10)(19,20)/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;;;d3s5;s1;d2;s3d6;d5s6;d8s9;s4;s5;d13s14;s6;;d14;s7s13;s8;s9;s10;s11;s15;s12s17;s1;s2;s3;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;6.9404,.4928,0;5.648,4.2522,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI193493

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193493.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193493.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193493.sdf

Formula	C₁₇H₁₄O₈
MW	346.29
InChIKey	YHWRWADGJQENEZ-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	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	2.305
PSA	140.59
MR	89.493
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.87215
PM7_Total_Energy_ev	-4638.41846
PM7_Electronic_Energy_ev	-32495.62825
PM7_Dipole_Debye	1.64202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	332.08
PM7_COSMO_Volue_cubic_ang	363.95
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-5.257
PM7_Electronigativity_ev	5.257
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	3.4744844103595676
OPENEYE_Name	2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-6-methyl-chromen-4-one
SMILES	c1c(cc(c(c1O)OC)O)c2c(c(=O)c3c(o2)cc(c(c3O)C)O)O
Canonical_SMILES	COc1c(O)cc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)C
InChI	1/C17H14O8/c1-6-8(18)5-11-12(13(6)21)14(22)15(23)16(25-11)7-3-9(19)17(24-2)10(20)4-7/h3-5,18-21,23H,1-2H3
InChI_3D	1S/C17H14O8/c1-6-8(18)5-11-12(13(6)21)14(22)15(23)16(25-11)7-3-9(19)17(24-2)10(20)4-7/h3-5,18-21,23H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,6,4,10,8,9,7,5,11,14,15,13,12,22,20,21,23,18,24,25,19/E:(3,4)(9,10)(19,20)/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;;;d3s5;s1;d2;s3d6;d5s6;d8s9;s4;s5;d13s14;s6;;d14;s7s13;s8;s9;s10;s11;s15;s12s17;s1;s2;s3;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;6.9404,.4928,0;5.648,4.2522,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI193493
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193493.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193493.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193493.sdf