CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187031 (101490)

Formula C₁₇H₁₄O₈

MW 346.29

InChIKey MYTOPZXHMOAXSZ-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 -0.12

logP 2.2996

PSA 129.59

MR 88.996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.06466

PM7_Total_Energy_ev -4637.80224

PM7_Electronic_Energy_ev -33366.88862

PM7_Dipole_Debye 2.30983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 328.66

PM7_COSMO_Volue_cubic_ang 370.55

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.971515429808287

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

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

Canonical_SMILES COc1cc(O)c(cc1c1oc2cc(O)cc(c2c(=O)c1OC)O)O

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

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

AuxInfo 1/0/N:16,17,3,2,1,4,9,5,8,12,11,10,7,6,14,13,15,21,20,23,22,18,24,25,19/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;s5;s6;d13s14;;;d14;s7s13;s8;s9;s11;s12;s10s16;s15s17;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:5.208,.9968,0;.868,1.5138,0;;5.2157,3.002,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;0,1.0057,0;4.344,2.5014,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4793,4.0022,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;3.4784,3.0022,0;4.3408,-.5059,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;5.2154,3.502,0;2.9793,4.0026,0;3.9793,4.0017,0;3.4798,4.5022,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.3876,2.7495,0;

Duplicates ChEBI187031

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187031.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187031.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187031.sdf

Formula	C₁₇H₁₄O₈
MW	346.29
InChIKey	MYTOPZXHMOAXSZ-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	-0.12
logP	2.2996
PSA	129.59
MR	88.996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.06466
PM7_Total_Energy_ev	-4637.80224
PM7_Electronic_Energy_ev	-33366.88862
PM7_Dipole_Debye	2.30983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	328.66
PM7_COSMO_Volue_cubic_ang	370.55
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.971515429808287
OPENEYE_Name	2-(4,5-dihydroxy-2-methoxy-phenyl)-5,7-dihydroxy-3-methoxy-chromen-4-one
SMILES	c1c(c(cc(c1O)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)OC
Canonical_SMILES	COc1cc(O)c(cc1c1oc2cc(O)cc(c2c(=O)c1OC)O)O
InChI	1/C17H14O8/c1-23-12-6-10(20)9(19)5-8(12)16-17(24-2)15(22)14-11(21)3-7(18)4-13(14)25-16/h3-6,18-21H,1-2H3
InChI_3D	1S/C17H14O8/c1-23-12-6-10(20)9(19)5-8(12)16-17(24-2)15(22)14-11(21)3-7(18)4-13(14)25-16/h3-6,18-21H,1-2H3
AuxInfo	1/0/N:16,17,3,2,1,4,9,5,8,12,11,10,7,6,14,13,15,21,20,23,22,18,24,25,19/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;s5;s6;d13s14;;;d14;s7s13;s8;s9;s11;s12;s10s16;s15s17;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:5.208,.9968,0;.868,1.5138,0;;5.2157,3.002,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;0,1.0057,0;4.344,2.5014,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4793,4.0022,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;3.4784,3.0022,0;4.3408,-.5059,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;5.2154,3.502,0;2.9793,4.0026,0;3.9793,4.0017,0;3.4798,4.5022,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.3876,2.7495,0;
Duplicates	ChEBI187031
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187031.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187031.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187031.sdf