CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193444 (106785)

Formula C₁₆H₁₆O₆

MW 304.3

InChIKey GTCSLCFHBRXPGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.6344

PSA 99.38

MR 77.9416

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.26998

PM7_Total_Energy_ev -3951.99548

PM7_Electronic_Energy_ev -27793.63308

PM7_Dipole_Debye 2.20179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 301.39

PM7_COSMO_Volue_cubic_ang 342.35

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 2.5659767330091596

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

SMILES c1cc(ccc1C2C(C(c3ccc(c(c3O2)OC)O)O)O)O

Canonical_SMILES COc1c(O)ccc2c1O[C@H](c1ccc(cc1)O)[C@H]([C@@H]2O)O

InChI 1/C16H16O6/c1-21-16-11(18)7-6-10-12(19)13(20)14(22-15(10)16)8-2-4-9(17)5-3-8/h2-7,12-14,17-20H,1H3

InChI_3D 1S/C16H16O6/c1-21-16-11(18)7-6-10-12(19)13(20)14(22-15(10)16)8-2-4-9(17)5-3-8/h2-7,12-14,17-20H,1H3/t12-,13+,14-/m1/s1

AuxInfo 1/0/N:16,1,2,4,5,3,6,7,10,8,11,14,15,13,9,12,18,19,20,21,22,17/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;s7;s8;s13s14;;s9s13;s10;s11;s14;s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.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;4.8591,4.7683,0;-.8675,1.5031,0;3.7232,-1.8474,0;5.2002,.2965,0;.8676,2.5138,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;4.5388,5.1521,0;-1.2998,1.2518,0;3.5507,-2.3167,0;5.5207,-.0873,0;

Duplicates ChEBI193444

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193444.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193444.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193444.sdf

Formula	C₁₆H₁₆O₆
MW	304.3
InChIKey	GTCSLCFHBRXPGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.6344
PSA	99.38
MR	77.9416
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.26998
PM7_Total_Energy_ev	-3951.99548
PM7_Electronic_Energy_ev	-27793.63308
PM7_Dipole_Debye	2.20179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	301.39
PM7_COSMO_Volue_cubic_ang	342.35
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	2.5659767330091596
OPENEYE_Name	(2~{R},3~{S},4~{R})-2-(4-hydroxyphenyl)-8-methoxy-chromane-3,4,7-triol
SMILES	c1cc(ccc1C2C(C(c3ccc(c(c3O2)OC)O)O)O)O
Canonical_SMILES	COc1c(O)ccc2c1O[C@H](c1ccc(cc1)O)[C@H]([C@@H]2O)O
InChI	1/C16H16O6/c1-21-16-11(18)7-6-10-12(19)13(20)14(22-15(10)16)8-2-4-9(17)5-3-8/h2-7,12-14,17-20H,1H3
InChI_3D	1S/C16H16O6/c1-21-16-11(18)7-6-10-12(19)13(20)14(22-15(10)16)8-2-4-9(17)5-3-8/h2-7,12-14,17-20H,1H3/t12-,13+,14-/m1/s1
AuxInfo	1/0/N:16,1,2,4,5,3,6,7,10,8,11,14,15,13,9,12,18,19,20,21,22,17/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;s7;s8;s13s14;;s9s13;s10;s11;s14;s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.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;4.8591,4.7683,0;-.8675,1.5031,0;3.7232,-1.8474,0;5.2002,.2965,0;.8676,2.5138,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;4.5388,5.1521,0;-1.2998,1.2518,0;3.5507,-2.3167,0;5.5207,-.0873,0;
Duplicates	ChEBI193444
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193444.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193444.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193444.sdf