CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181676 (97134)

Formula C₁₆H₂₄O₇

MW 328.36

InChIKey XFPSRAYOBUHKRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.0027

PSA 119.61

MR 82.1562

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.87363

PM7_Total_Energy_ev -4356.45297

PM7_Electronic_Energy_ev -33263.06559

PM7_Dipole_Debye 2.01485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 336.67

PM7_COSMO_Volue_cubic_ang 394.19

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.894

PM7_Global_Hardness_ev 4.447

PM7_Global_Softness_ev 0.22487069934787496

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -1.11175

PM7_Electrophilicity_ev 2.2405324938160556

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-(4-hydroxy-5-isopropyl-2-methyl-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1c(c(cc(c1O)C(C)C)OC2C(C(C(C(O2)CO)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(C(C)C)c(cc2C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H24O7/c1-7(2)9-5-11(8(3)4-10(9)18)22-16-15(21)14(20)13(19)12(6-17)23-16/h4-5,7,12-21H,6H2,1-3H3

InChI_3D 1S/C16H24O7/c1-7(2)9-5-11(8(3)4-10(9)18)22-16-15(21)14(20)13(19)12(6-17)23-16/h4-5,7,12-21H,6H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1

AuxInfo 1/0/N:13,14,12,1,2,15,16,3,4,6,5,10,8,7,9,11,22,18,20,19,21,23,17/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s7;s7;s8;s9;s3;;;s10;s4s13s14;s10s11;s6;s7;s8;s9;s15;s5s11;s1;s2;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s19;s20;s21;s22;/rC:3.5323,3.7208,0;2.8363,1.8404,0;2.5417,3.5502,0;3.8269,2.011,0;2.1987,2.6108,0;4.1799,2.9521,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9008,4.3178,0;4.172,.0252,0;5.58,-.1077,0;-1.4725,3.1448,0;4.9425,.6627,0;0,2.0104,0;5.1654,3.1219,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7038,4.1905,0;2.6627,1.3714,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.2846,4.6383,0;1.517,3.9974,0;1.5804,4.7016,0;3.8533,.4105,0;4.4908,-.36,0;3.7868,-.2935,0;5.1948,-.4265,0;5.9652,.211,0;5.8987,-.4929,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3277,.9815,0;5.3383,3.5911,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI181676

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181676.sdf

Formula	C₁₆H₂₄O₇
MW	328.36
InChIKey	XFPSRAYOBUHKRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.0027
PSA	119.61
MR	82.1562
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.87363
PM7_Total_Energy_ev	-4356.45297
PM7_Electronic_Energy_ev	-33263.06559
PM7_Dipole_Debye	2.01485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	336.67
PM7_COSMO_Volue_cubic_ang	394.19
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.894
PM7_Global_Hardness_ev	4.447
PM7_Global_Softness_ev	0.22487069934787496
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-1.11175
PM7_Electrophilicity_ev	2.2405324938160556
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-(4-hydroxy-5-isopropyl-2-methyl-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1c(c(cc(c1O)C(C)C)OC2C(C(C(C(O2)CO)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(C(C)C)c(cc2C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H24O7/c1-7(2)9-5-11(8(3)4-10(9)18)22-16-15(21)14(20)13(19)12(6-17)23-16/h4-5,7,12-21H,6H2,1-3H3
InChI_3D	1S/C16H24O7/c1-7(2)9-5-11(8(3)4-10(9)18)22-16-15(21)14(20)13(19)12(6-17)23-16/h4-5,7,12-21H,6H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
AuxInfo	1/0/N:13,14,12,1,2,15,16,3,4,6,5,10,8,7,9,11,22,18,20,19,21,23,17/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s7;s7;s8;s9;s3;;;s10;s4s13s14;s10s11;s6;s7;s8;s9;s15;s5s11;s1;s2;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s19;s20;s21;s22;/rC:3.5323,3.7208,0;2.8363,1.8404,0;2.5417,3.5502,0;3.8269,2.011,0;2.1987,2.6108,0;4.1799,2.9521,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9008,4.3178,0;4.172,.0252,0;5.58,-.1077,0;-1.4725,3.1448,0;4.9425,.6627,0;0,2.0104,0;5.1654,3.1219,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7038,4.1905,0;2.6627,1.3714,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.2846,4.6383,0;1.517,3.9974,0;1.5804,4.7016,0;3.8533,.4105,0;4.4908,-.36,0;3.7868,-.2935,0;5.1948,-.4265,0;5.9652,.211,0;5.8987,-.4929,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3277,.9815,0;5.3383,3.5911,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI181676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181676.sdf