CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186893 (101374)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey IDYSOKBAVNNCSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.54034

PM7_Total_Energy_ev -3897.42902

PM7_Electronic_Energy_ev -26443.99714

PM7_Dipole_Debye 2.05816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 294.35

PM7_COSMO_Volue_cubic_ang 321.07

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.102164415567789

OPENEYE_Name 5,7,8-trihydroxy-3-methoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)O)OC

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2O)O)c1ccccc1

InChI 1/C16H12O6/c1-21-16-13(20)11-9(17)7-10(18)12(19)15(11)22-14(16)8-5-3-2-4-6-8/h2-7,17-19H,1H3

InChI_3D 1S/C16H12O6/c1-21-16-13(20)11-9(17)7-10(18)12(19)15(11)22-14(16)8-5-3-2-4-6-8/h2-7,17-19H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,10,11,8,12,14,13,9,15,19,20,21,17,22,18/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;d6s8;s6;s9d11;s7;s8;d13s14;;d14;s9s13;s10;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s19;s20;s21;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;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;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;

Duplicates ChEBI186893

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186893.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186893.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186893.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	IDYSOKBAVNNCSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.54034
PM7_Total_Energy_ev	-3897.42902
PM7_Electronic_Energy_ev	-26443.99714
PM7_Dipole_Debye	2.05816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	294.35
PM7_COSMO_Volue_cubic_ang	321.07
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.102164415567789
OPENEYE_Name	5,7,8-trihydroxy-3-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)O)OC
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2O)O)c1ccccc1
InChI	1/C16H12O6/c1-21-16-13(20)11-9(17)7-10(18)12(19)15(11)22-14(16)8-5-3-2-4-6-8/h2-7,17-19H,1H3
InChI_3D	1S/C16H12O6/c1-21-16-13(20)11-9(17)7-10(18)12(19)15(11)22-14(16)8-5-3-2-4-6-8/h2-7,17-19H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,10,11,8,12,14,13,9,15,19,20,21,17,22,18/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;d6s8;s6;s9d11;s7;s8;d13s14;;d14;s9s13;s10;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s19;s20;s21;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;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;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;
Duplicates	ChEBI186893
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186893.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186893.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186893.sdf