CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182721 (97715)

Formula C₁₄H₂₀O₇

MW 300.31

InChIKey OJDSCNUKKOKOQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -1.5999

PSA 119.61

MR 71.522

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.51565

PM7_Total_Energy_ev -4056.01688

PM7_Electronic_Energy_ev -27953.1333

PM7_Dipole_Debye 1.81402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev 0.362

PM7_COSMO_Area_square_ang 314.75

PM7_COSMO_Volue_cubic_ang 348.83

PM7_Electron_Affinity_ev -0.362

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -4.224

PM7_Electronigativity_ev 4.224

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 1.9452873964238988

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1CCO)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OCCc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2

InChI_3D 1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,12,14,13,5,6,10,8,7,9,11,20,19,17,16,18,21,15/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5;s10;s12;s10s11;s7;s8;s9;s13;s14;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1654,3.1219,0;-1.4725,3.1448,0;6.1509,3.2917,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.1364,3.4614,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.0805,3.6146,0;5.2503,2.6292,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.066,3.7844,0;6.2358,2.7989,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.3092,3.9306,0;

Duplicates ChEBI182721

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182721.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182721.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182721.sdf

Formula	C₁₄H₂₀O₇
MW	300.31
InChIKey	OJDSCNUKKOKOQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-1.5999
PSA	119.61
MR	71.522
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.51565
PM7_Total_Energy_ev	-4056.01688
PM7_Electronic_Energy_ev	-27953.1333
PM7_Dipole_Debye	1.81402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	0.362
PM7_COSMO_Area_square_ang	314.75
PM7_COSMO_Volue_cubic_ang	348.83
PM7_Electron_Affinity_ev	-0.362
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-4.224
PM7_Electronigativity_ev	4.224
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	1.9452873964238988
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1CCO)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OCCc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2
InChI_3D	1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,12,14,13,5,6,10,8,7,9,11,20,19,17,16,18,21,15/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5;s10;s12;s10s11;s7;s8;s9;s13;s14;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1654,3.1219,0;-1.4725,3.1448,0;6.1509,3.2917,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.1364,3.4614,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.0805,3.6146,0;5.2503,2.6292,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.066,3.7844,0;6.2358,2.7989,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.3092,3.9306,0;
Duplicates	ChEBI182721
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182721.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182721.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182721.sdf