CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188976_s0 (103254)

Formula C₁₄H₂₈O₆

MW 292.37

InChIKey UZTJHMFXKSHSMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 6

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 1.44

logP 0.1618

PSA 99.38

MR 74.1152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.33425

PM7_Total_Energy_ev -3870.21987

PM7_Electronic_Energy_ev -29168.96781

PM7_Dipole_Debye 1.94517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.084

PM7_LUMO_Energy_ev 1.153

PM7_COSMO_Area_square_ang 326.21

PM7_COSMO_Volue_cubic_ang 371.97

PM7_Electron_Affinity_ev -1.153

PM7_Ionization_Energy_ev 10.084

PM7_Energy_Gap_ev 11.237

PM7_Global_Hardness_ev 5.6185

PM7_Global_Softness_ev 0.17798344753937884

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -1.404625

PM7_Electrophilicity_ev 1.774556398504939

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

SMILES C1(C(C(OC(C1O)OC(CC)CCCCC)CO)O)O

Canonical_SMILES CCCCC[C@H](O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O)CC

InChI 1/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3

InChI_3D 1S/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3/t9-,10-,11-,12-,13+,14+/m1/s1

AuxInfo 1/0/N:6,7,9,10,11,12,13,8,14,4,2,1,3,5,19,17,16,18,20,15/rA:48cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;s6;s7;s9;s11;s12;s10s13;s4s5;s1;s2;s3;s8;s5s14;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1328,5.108,0;3.4356,2.688,0;-2.5903,1.1954,0;-2.1944,4.7622,0;2.4973,3.0337,0;-1.2561,4.4165,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.3056,4.6388,0;-2.9599,5.5771,0;-3.6019,5.2808,0;3.2628,2.2188,0;3.6085,3.1571,0;3.9048,2.5151,0;-2.5025,.7032,0;-2.6781,1.6877,0;-2.0216,5.2314,0;-2.3673,4.2931,0;2.3244,2.5645,0;2.6701,3.5028,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI188976_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188976_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188976_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188976_s0.sdf

Formula	C₁₄H₂₈O₆
MW	292.37
InChIKey	UZTJHMFXKSHSMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	6
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	1.44
logP	0.1618
PSA	99.38
MR	74.1152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.33425
PM7_Total_Energy_ev	-3870.21987
PM7_Electronic_Energy_ev	-29168.96781
PM7_Dipole_Debye	1.94517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.084
PM7_LUMO_Energy_ev	1.153
PM7_COSMO_Area_square_ang	326.21
PM7_COSMO_Volue_cubic_ang	371.97
PM7_Electron_Affinity_ev	-1.153
PM7_Ionization_Energy_ev	10.084
PM7_Energy_Gap_ev	11.237
PM7_Global_Hardness_ev	5.6185
PM7_Global_Softness_ev	0.17798344753937884
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-1.404625
PM7_Electrophilicity_ev	1.774556398504939
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{R})-1-ethylhexoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC(CC)CCCCC)CO)O)O
Canonical_SMILES	CCCCC[C@H](O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O)CC
InChI	1/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3
InChI_3D	1S/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3/t9-,10-,11-,12-,13+,14+/m1/s1
AuxInfo	1/0/N:6,7,9,10,11,12,13,8,14,4,2,1,3,5,19,17,16,18,20,15/rA:48cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;s6;s7;s9;s11;s12;s10s13;s4s5;s1;s2;s3;s8;s5s14;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1328,5.108,0;3.4356,2.688,0;-2.5903,1.1954,0;-2.1944,4.7622,0;2.4973,3.0337,0;-1.2561,4.4165,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.3056,4.6388,0;-2.9599,5.5771,0;-3.6019,5.2808,0;3.2628,2.2188,0;3.6085,3.1571,0;3.9048,2.5151,0;-2.5025,.7032,0;-2.6781,1.6877,0;-2.0216,5.2314,0;-2.3673,4.2931,0;2.3244,2.5645,0;2.6701,3.5028,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI188976_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188976_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188976_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188976_s0.sdf