CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194397 (107643)

Formula C₁₄H₂₈O₅S

MW 308.43

InChIKey CGVLVOOFCGWBCS-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 13

Unbranched_Chain 9

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 0.88

PSA 115.45

MR 80.6212

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.48144

PM7_Total_Energy_ev -3751.61433

PM7_Electronic_Energy_ev -26199.80489

PM7_Dipole_Debye 2.62194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 358.1

PM7_COSMO_Volue_cubic_ang 398.06

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -4.3155

PM7_Electronigativity_ev 4.3155

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 2.1748849994160926

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-octylsulfanyl-tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)SCCCCCCCC)CO)O)O

Canonical_SMILES CCCCCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3

InChI_3D 1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,7,4,2,1,3,5,19,17,16,18,15,20/rA:48cCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s13;s4s5;s1;s2;s3;s7;s5s14;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9789,9.9478,0;-1.4725,3.1448,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;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;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.5098,10.1206,0;4.4481,9.7749,0;4.1518,10.4169,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI194397

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194397.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194397.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194397.sdf

Formula	C₁₄H₂₈O₅S
MW	308.43
InChIKey	CGVLVOOFCGWBCS-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	13
Unbranched_Chain	9
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	0.88
PSA	115.45
MR	80.6212
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.48144
PM7_Total_Energy_ev	-3751.61433
PM7_Electronic_Energy_ev	-26199.80489
PM7_Dipole_Debye	2.62194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	358.1
PM7_COSMO_Volue_cubic_ang	398.06
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-4.3155
PM7_Electronigativity_ev	4.3155
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	2.1748849994160926
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-octylsulfanyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)SCCCCCCCC)CO)O)O
Canonical_SMILES	CCCCCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3
InChI_3D	1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,7,4,2,1,3,5,19,17,16,18,15,20/rA:48cCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s13;s4s5;s1;s2;s3;s7;s5s14;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9789,9.9478,0;-1.4725,3.1448,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;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;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.5098,10.1206,0;4.4481,9.7749,0;4.1518,10.4169,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI194397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194397.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194397.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194397.sdf