CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7888 (3524)

Formula C₁₈H₂₂O₁₁S

MW 446.43

InChIKey OJISWUQNQQWEND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.97

logP -1.3595

PSA 186.51

MR 97.6882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.39516

PM7_Total_Energy_ev -5931.42016

PM7_Electronic_Energy_ev -49460.59799

PM7_Dipole_Debye 5.85394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 388.22

PM7_COSMO_Volue_cubic_ang 484.09

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 3.1758994599930324

OPENEYE_Name [(4~{S},7~{S},8~{S},11~{S})-2-oxo-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate

SMILES C1=C(C2C3C1OC(=O)C3=COC2OC4C(C(C(C(O4)CO)O)O)O)COC(=O)SC

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)SC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3

InChI_3D 1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

AuxInfo 1/0/N:16,1,18,17,2,4,3,7,13,9,8,11,10,12,5,14,15,6,27,25,24,26,19,20,21,28,22,23,29,30/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;s1;s3s7;s4s8;;s10;s10;s11;s9;s12;;s4;s13;d5;d6;s2s14;s5s7;s13s15;s10;s11;s12;s18;s6s17;s14s15;s6s16;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s24;s25;s26;s27;/rC:.9004,3.2208,0;-1.001,.5909,0;-.996,1.592,0;1.4925,2.4137,0;-1.5887,2.3988,0;3.9964,1.559,0;-.0505,2.9072,0;-.0459,1.9061,0;.9076,1.6011,0;.6611,-3.1086,0;1.3311,-3.851,0;.9634,-2.1554,0;2.3135,-3.638,0;.9002,.6011,0;1.9458,-1.9424,0;5.5003,.6998,0;2.4925,2.4182,0;4.0465,-3.8812,0;-2.5887,2.3936,0;3.5003,.6907,0;;-1.0042,3.2119,0;2.6258,-2.6826,0;-.8882,-2.2949,0;-.151,-4.7815,0;-.0277,-2.0222,0;5.0368,-4.0203,0;3.4925,2.4227,0;1.2804,-.3238,0;4.9964,1.5635,0;1.0528,3.697,0;-1.4358,.3441,0;-.0528,3.4072,0;-.0435,1.4061,0;1.3829,1.4459,0;.3545,-3.5036,0;1.5198,-4.314,0;.9434,-1.6558,0;2.332,-4.1376,0;1.3911,.6962,0;2.3677,-1.674,0;5.9322,.9517,0;5.0684,.4478,0;5.7523,.2679,0;2.4902,2.9182,0;2.4948,1.9182,0;3.977,-4.3764,0;4.116,-3.3861,0;-1.3109,-2.562,0;-.1325,-5.2812,0;-.2178,-1.5597,0;5.2241,-4.4838,0;

Duplicates ChEBI7888

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7888.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7888.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7888.sdf

Formula	C₁₈H₂₂O₁₁S
MW	446.43
InChIKey	OJISWUQNQQWEND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.97
logP	-1.3595
PSA	186.51
MR	97.6882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.39516
PM7_Total_Energy_ev	-5931.42016
PM7_Electronic_Energy_ev	-49460.59799
PM7_Dipole_Debye	5.85394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	388.22
PM7_COSMO_Volue_cubic_ang	484.09
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	3.1758994599930324
OPENEYE_Name	[(4~{S},7~{S},8~{S},11~{S})-2-oxo-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate
SMILES	C1=C(C2C3C1OC(=O)C3=COC2OC4C(C(C(C(O4)CO)O)O)O)COC(=O)SC
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)SC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3
InChI_3D	1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
AuxInfo	1/0/N:16,1,18,17,2,4,3,7,13,9,8,11,10,12,5,14,15,6,27,25,24,26,19,20,21,28,22,23,29,30/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;s1;s3s7;s4s8;;s10;s10;s11;s9;s12;;s4;s13;d5;d6;s2s14;s5s7;s13s15;s10;s11;s12;s18;s6s17;s14s15;s6s16;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s24;s25;s26;s27;/rC:.9004,3.2208,0;-1.001,.5909,0;-.996,1.592,0;1.4925,2.4137,0;-1.5887,2.3988,0;3.9964,1.559,0;-.0505,2.9072,0;-.0459,1.9061,0;.9076,1.6011,0;.6611,-3.1086,0;1.3311,-3.851,0;.9634,-2.1554,0;2.3135,-3.638,0;.9002,.6011,0;1.9458,-1.9424,0;5.5003,.6998,0;2.4925,2.4182,0;4.0465,-3.8812,0;-2.5887,2.3936,0;3.5003,.6907,0;;-1.0042,3.2119,0;2.6258,-2.6826,0;-.8882,-2.2949,0;-.151,-4.7815,0;-.0277,-2.0222,0;5.0368,-4.0203,0;3.4925,2.4227,0;1.2804,-.3238,0;4.9964,1.5635,0;1.0528,3.697,0;-1.4358,.3441,0;-.0528,3.4072,0;-.0435,1.4061,0;1.3829,1.4459,0;.3545,-3.5036,0;1.5198,-4.314,0;.9434,-1.6558,0;2.332,-4.1376,0;1.3911,.6962,0;2.3677,-1.674,0;5.9322,.9517,0;5.0684,.4478,0;5.7523,.2679,0;2.4902,2.9182,0;2.4948,1.9182,0;3.977,-4.3764,0;4.116,-3.3861,0;-1.3109,-2.562,0;-.1325,-5.2812,0;-.2178,-1.5597,0;5.2241,-4.4838,0;
Duplicates	ChEBI7888
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7888.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7888.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7888.sdf