CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15411 (4934)

Formula C₁₆H₃₀O₆

MW 318.41

InChIKey GZSDZJZIZBGBON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 0.2637

PSA 99.38

MR 81.6152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.04457

PM7_Total_Energy_ev -4142.92567

PM7_Electronic_Energy_ev -33509.33491

PM7_Dipole_Debye 1.54587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.209

PM7_LUMO_Energy_ev 1.187

PM7_COSMO_Area_square_ang 338.82

PM7_COSMO_Volue_cubic_ang 406.74

PM7_Electron_Affinity_ev -1.187

PM7_Ionization_Energy_ev 10.209

PM7_Energy_Gap_ev 11.396

PM7_Global_Hardness_ev 5.698

PM7_Global_Softness_ev 0.1755001755001755

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.4245

PM7_Electrophilicity_ev 1.7856371533871533

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]tetrahydropyran-3,4,5-triol

SMILES C1CC(C(CC1C)OC2C(C(C(C(O2)CO)O)O)O)C(C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3

InChI_3D 1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1

AuxInfo 1/0/N:13,14,12,1,2,3,15,16,4,5,6,10,8,7,9,11,21,19,18,20,22,17/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;;s7;s7;s8;s9;s4;;;s10;s5s13s14;s10s11;s7;s8;s9;s15;s6s11;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s19;s20;s21;/rC:1.1343,5.9736,0;2.1193,5.8009,0;.8297,4.2655,0;.4878,5.2107,0;2.4613,4.8557,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.6318,6.5557,0;4.4768,4.8646,0;4.8428,6.2307,0;-1.4725,3.1448,0;3.9768,5.7307,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;.7021,6.2249,0;1.3058,6.4433,0;2.1193,6.3009,0;2.6118,5.8872,0;.8268,3.7655,0;.337,4.1806,0;.0541,4.962,0;2.7834,4.4733,0;2.2512,3.8331,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.0161,6.2358,0;-.2476,6.8756,0;-.9517,6.9399,0;4.9098,5.1146,0;4.0438,4.6146,0;4.7268,4.4316,0;4.5928,6.6637,0;5.0928,5.7976,0;5.2759,6.4807,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.7268,6.1637,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI15411;ChEBI27934

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15411.sdf

Formula	C₁₆H₃₀O₆
MW	318.41
InChIKey	GZSDZJZIZBGBON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	0.2637
PSA	99.38
MR	81.6152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.04457
PM7_Total_Energy_ev	-4142.92567
PM7_Electronic_Energy_ev	-33509.33491
PM7_Dipole_Debye	1.54587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.209
PM7_LUMO_Energy_ev	1.187
PM7_COSMO_Area_square_ang	338.82
PM7_COSMO_Volue_cubic_ang	406.74
PM7_Electron_Affinity_ev	-1.187
PM7_Ionization_Energy_ev	10.209
PM7_Energy_Gap_ev	11.396
PM7_Global_Hardness_ev	5.698
PM7_Global_Softness_ev	0.1755001755001755
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.4245
PM7_Electrophilicity_ev	1.7856371533871533
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]tetrahydropyran-3,4,5-triol
SMILES	C1CC(C(CC1C)OC2C(C(C(C(O2)CO)O)O)O)C(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3
InChI_3D	1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1
AuxInfo	1/0/N:13,14,12,1,2,3,15,16,4,5,6,10,8,7,9,11,21,19,18,20,22,17/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;;s7;s7;s8;s9;s4;;;s10;s5s13s14;s10s11;s7;s8;s9;s15;s6s11;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s19;s20;s21;/rC:1.1343,5.9736,0;2.1193,5.8009,0;.8297,4.2655,0;.4878,5.2107,0;2.4613,4.8557,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.6318,6.5557,0;4.4768,4.8646,0;4.8428,6.2307,0;-1.4725,3.1448,0;3.9768,5.7307,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;.7021,6.2249,0;1.3058,6.4433,0;2.1193,6.3009,0;2.6118,5.8872,0;.8268,3.7655,0;.337,4.1806,0;.0541,4.962,0;2.7834,4.4733,0;2.2512,3.8331,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.0161,6.2358,0;-.2476,6.8756,0;-.9517,6.9399,0;4.9098,5.1146,0;4.0438,4.6146,0;4.7268,4.4316,0;4.5928,6.6637,0;5.0928,5.7976,0;5.2759,6.4807,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.7268,6.1637,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI15411;ChEBI27934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15411.sdf