CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193198 (106575)

Formula C₁₇H₁₄O₈

MW 346.29

InChIKey NYLZWWYZSQFXJT-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 -264.21906

PM7_Total_Energy_ev -4638.33974

PM7_Electronic_Energy_ev -32798.09643

PM7_Dipole_Debye 1.00675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 331

PM7_COSMO_Volue_cubic_ang 362.17

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 3.254505138065818

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

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

Canonical_SMILES COc1c(oc2c(c1=O)c(O)c(c(c2)O)C)c1cc(O)c(c(c1)O)O

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

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

AuxInfo 1/0/N:16,17,1,2,3,6,4,10,8,9,7,5,11,12,14,13,15,22,20,21,23,24,18,25,19/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;s12;s15s17;s1;s2;s3;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;s24;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;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;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;4.7819,4.2517,0;7.3774,1.2405,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;

Duplicates ChEBI193198

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193198.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193198.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193198.sdf

Formula	C₁₇H₁₄O₈
MW	346.29
InChIKey	NYLZWWYZSQFXJT-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	-264.21906
PM7_Total_Energy_ev	-4638.33974
PM7_Electronic_Energy_ev	-32798.09643
PM7_Dipole_Debye	1.00675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	331
PM7_COSMO_Volue_cubic_ang	362.17
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	3.254505138065818
OPENEYE_Name	5,7-dihydroxy-3-methoxy-6-methyl-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(c(c3O)C)O)OC
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c(c(c2)O)C)c1cc(O)c(c(c1)O)O
InChI	1/C17H14O8/c1-6-8(18)5-11-12(13(6)21)15(23)17(24-2)16(25-11)7-3-9(19)14(22)10(20)4-7/h3-5,18-22H,1-2H3
InChI_3D	1S/C17H14O8/c1-6-8(18)5-11-12(13(6)21)15(23)17(24-2)16(25-11)7-3-9(19)14(22)10(20)4-7/h3-5,18-22H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,6,4,10,8,9,7,5,11,12,14,13,15,22,20,21,23,24,18,25,19/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;s12;s15s17;s1;s2;s3;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;s24;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;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;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;4.7819,4.2517,0;7.3774,1.2405,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;
Duplicates	ChEBI193198
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193198.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193198.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193198.sdf