CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193311 (106669)

Formula C₁₆H₁₆O₇

MW 320.3

InChIKey ILQKGSIPOHRREM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 1.34

PSA 119.61

MR 79.9646

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.00166

PM7_Total_Energy_ev -4247.16716

PM7_Electronic_Energy_ev -30128.64561

PM7_Dipole_Debye 3.9187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 312.43

PM7_COSMO_Volue_cubic_ang 353.46

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.52458009478673

OPENEYE_Name (2~{R},3~{S},4~{R})-2-(3,4-dihydroxyphenyl)-8-methoxy-chromane-3,4,7-triol

SMILES c1cc(c(cc1C2C(C(c3ccc(c(c3O2)OC)O)O)O)O)O

Canonical_SMILES COc1c(O)ccc2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2O)O

InChI 1/C16H16O7/c1-22-16-10(18)5-3-8-12(20)13(21)14(23-15(8)16)7-2-4-9(17)11(19)6-7/h2-6,12-14,17-21H,1H3

InChI_3D 1S/C16H16O7/c1-22-16-10(18)5-3-8-12(20)13(21)14(23-15(8)16)7-2-4-9(17)11(19)6-7/h2-6,12-14,17-21H,1H3/t12-,13+,14-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,9,10,11,14,15,13,8,12,18,19,20,21,22,23,17/rA:39cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;d7;s3;s4;s5d9;s8d10;s6;s7;s13s14;;s8s13;s9;s10;s11;s14;s15;s12s16;s1;s2;s3;s4;s5;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:3.1823,2.7109,0;.868,-.4978,0;3.5228,3.6512,0;;4.8121,2.1155,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;0,1.0057,0;5.1626,3.0576,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0014,3.0135,0;2.6052,1.5109,0;4.8533,4.7648,0;-.8675,1.5031,0;6.1476,3.23,0;3.7232,-1.8474,0;5.2002,.2965,0;.8676,2.5138,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;4.5313,5.1473,0;-1.2998,1.2518,0;6.3192,3.6996,0;3.5507,-2.3167,0;5.5207,-.0873,0;

Duplicates ChEBI193311

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193311.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193311.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193311.sdf

Formula	C₁₆H₁₆O₇
MW	320.3
InChIKey	ILQKGSIPOHRREM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	1.34
PSA	119.61
MR	79.9646
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.00166
PM7_Total_Energy_ev	-4247.16716
PM7_Electronic_Energy_ev	-30128.64561
PM7_Dipole_Debye	3.9187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	312.43
PM7_COSMO_Volue_cubic_ang	353.46
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.52458009478673
OPENEYE_Name	(2~{R},3~{S},4~{R})-2-(3,4-dihydroxyphenyl)-8-methoxy-chromane-3,4,7-triol
SMILES	c1cc(c(cc1C2C(C(c3ccc(c(c3O2)OC)O)O)O)O)O
Canonical_SMILES	COc1c(O)ccc2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2O)O
InChI	1/C16H16O7/c1-22-16-10(18)5-3-8-12(20)13(21)14(23-15(8)16)7-2-4-9(17)11(19)6-7/h2-6,12-14,17-21H,1H3
InChI_3D	1S/C16H16O7/c1-22-16-10(18)5-3-8-12(20)13(21)14(23-15(8)16)7-2-4-9(17)11(19)6-7/h2-6,12-14,17-21H,1H3/t12-,13+,14-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,9,10,11,14,15,13,8,12,18,19,20,21,22,23,17/rA:39cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;d7;s3;s4;s5d9;s8d10;s6;s7;s13s14;;s8s13;s9;s10;s11;s14;s15;s12s16;s1;s2;s3;s4;s5;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:3.1823,2.7109,0;.868,-.4978,0;3.5228,3.6512,0;;4.8121,2.1155,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;0,1.0057,0;5.1626,3.0576,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0014,3.0135,0;2.6052,1.5109,0;4.8533,4.7648,0;-.8675,1.5031,0;6.1476,3.23,0;3.7232,-1.8474,0;5.2002,.2965,0;.8676,2.5138,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;4.5313,5.1473,0;-1.2998,1.2518,0;6.3192,3.6996,0;3.5507,-2.3167,0;5.5207,-.0873,0;
Duplicates	ChEBI193311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193311.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193311.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193311.sdf