CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193268 (106633)

Formula C₁₆H₁₂O₈

MW 332.27

InChIKey XWTLYULBWZQAAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

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 -0.64

logP 1.9966

PSA 140.59

MR 84.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.86231

PM7_Total_Energy_ev -4488.34283

PM7_Electronic_Energy_ev -30609.12284

PM7_Dipole_Debye 1.46853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 314.48

PM7_COSMO_Volue_cubic_ang 341.44

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 3.296899671468284

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

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

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

InChI 1/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3

InChI_3D 1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3

AuxInfo 1/0/N:16,1,2,4,3,5,10,11,8,9,7,6,12,14,13,15,21,22,19,20,23,17,24,18/E:(2,3)(9,10)(19,20)/rA:36nCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;d14;s7s13;s8;s9;s10;s11;s12;s15s16;s1;s2;s3;s4;s16;s16;s16;s19;s20;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;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;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;-.4327,-.2506,0;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 ChEBI193268

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193268.sdf

Formula	C₁₆H₁₂O₈
MW	332.27
InChIKey	XWTLYULBWZQAAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
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	-0.64
logP	1.9966
PSA	140.59
MR	84.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.86231
PM7_Total_Energy_ev	-4488.34283
PM7_Electronic_Energy_ev	-30609.12284
PM7_Dipole_Debye	1.46853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	314.48
PM7_COSMO_Volue_cubic_ang	341.44
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	3.296899671468284
OPENEYE_Name	5,7-dihydroxy-3-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)O)OC
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O
InChI	1/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3
InChI_3D	1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3
AuxInfo	1/0/N:16,1,2,4,3,5,10,11,8,9,7,6,12,14,13,15,21,22,19,20,23,17,24,18/E:(2,3)(9,10)(19,20)/rA:36nCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;d14;s7s13;s8;s9;s10;s11;s12;s15s16;s1;s2;s3;s4;s16;s16;s16;s19;s20;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;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;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;-.4327,-.2506,0;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	ChEBI193268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193268.sdf