CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194066 (107404)

Formula C₁₇H₁₃O₈

MW 345.28

InChIKey ZMQFEBINFTWTLH-BZFRBEGENA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.2996

PSA 129.59

MR 88.996

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.692

PM7_Total_Energy_ev -4626.5111

PM7_Electronic_Energy_ev -32404.75678

PM7_Dipole_Debye 19.45169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.724

PM7_LUMO_Energy_ev 1.629

PM7_COSMO_Area_square_ang 328.34

PM7_COSMO_Volue_cubic_ang 359.63

PM7_Electron_Affinity_ev -1.629

PM7_Ionization_Energy_ev 4.724

PM7_Energy_Gap_ev 6.353

PM7_Global_Hardness_ev 3.1765

PM7_Global_Softness_ev 0.31481189988981584

PM7_Chemical_Potential_ev -1.5475

PM7_Electronigativity_ev 1.5475

PM7_Back_Donation_Energy_ev -0.794125

PM7_Electrophilicity_ev 0.37694888241775537

OPENEYE_Name 2-(3,4-dihydroxy-5-methoxy-phenyl)-5-hydroxy-3-methoxy-4-oxo-chromen-7-olate

SMILES c1c(cc(c(c1O)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC

Canonical_SMILES COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1OC)O

InChI 1/C17H14O8/c1-23-12-4-7(3-10(20)14(12)21)16-17(24-2)15(22)13-9(19)5-8(18)6-11(13)25-16/h3-6,18-21H,1-2H3/p-1/fC17H13O8/h18h/q-1

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

AuxInfo 1/1/N:16,17,1,2,4,3,5,7,11,9,8,10,6,12,14,13,15,18,22,21,23,19,24,25,20/F:m/rA:38nCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;s1;d2;d4s6;d9s10;s5;s6;d13s14;;;s7;d14;s8s13;s9;s11;s12;s10s16;s15s17;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s21;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8117,1.4882,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;.8675,-1.4978,0;6.9552,3.0005,0;6.9431,.9928,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;4.7819,4.2517,0;1.3004,-1.748,0;6.9563,3.5005,0;

Duplicates ChEBI194066

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194066.sdf

Formula	C₁₇H₁₃O₈
MW	345.28
InChIKey	ZMQFEBINFTWTLH-BZFRBEGENA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.2996
PSA	129.59
MR	88.996
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.692
PM7_Total_Energy_ev	-4626.5111
PM7_Electronic_Energy_ev	-32404.75678
PM7_Dipole_Debye	19.45169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.724
PM7_LUMO_Energy_ev	1.629
PM7_COSMO_Area_square_ang	328.34
PM7_COSMO_Volue_cubic_ang	359.63
PM7_Electron_Affinity_ev	-1.629
PM7_Ionization_Energy_ev	4.724
PM7_Energy_Gap_ev	6.353
PM7_Global_Hardness_ev	3.1765
PM7_Global_Softness_ev	0.31481189988981584
PM7_Chemical_Potential_ev	-1.5475
PM7_Electronigativity_ev	1.5475
PM7_Back_Donation_Energy_ev	-0.794125
PM7_Electrophilicity_ev	0.37694888241775537
OPENEYE_Name	2-(3,4-dihydroxy-5-methoxy-phenyl)-5-hydroxy-3-methoxy-4-oxo-chromen-7-olate
SMILES	c1c(cc(c(c1O)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC
Canonical_SMILES	COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1OC)O
InChI	1/C17H14O8/c1-23-12-4-7(3-10(20)14(12)21)16-17(24-2)15(22)13-9(19)5-8(18)6-11(13)25-16/h3-6,18-21H,1-2H3/p-1/fC17H13O8/h18h/q-1
InChI_3D	1S/C17H14O8/c1-23-12-4-7(3-10(20)14(12)21)16-17(24-2)15(22)13-9(19)5-8(18)6-11(13)25-16/h3-6,18-21H,1-2H3
AuxInfo	1/1/N:16,17,1,2,4,3,5,7,11,9,8,10,6,12,14,13,15,18,22,21,23,19,24,25,20/F:m/rA:38nCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;s1;d2;d4s6;d9s10;s5;s6;d13s14;;;s7;d14;s8s13;s9;s11;s12;s10s16;s15s17;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s21;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8117,1.4882,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;.8675,-1.4978,0;6.9552,3.0005,0;6.9431,.9928,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;4.7819,4.2517,0;1.3004,-1.748,0;6.9563,3.5005,0;
Duplicates	ChEBI194066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194066.sdf