CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184184_s0 (98911)

Formula C₁₂H₁₆O₁₁S

MW 368.31

InChIKey WNLCHJYLEPZOTR-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.67

logP -0.7738

PSA 202.59

MR 75.5892

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.10935

PM7_Total_Energy_ev -5115.31105

PM7_Electronic_Energy_ev -38200.87211

PM7_Dipole_Debye 4.91623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 297.61

PM7_COSMO_Volue_cubic_ang 363.17

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 9.315

PM7_Global_Hardness_ev 4.6575

PM7_Global_Softness_ev 0.2147074610842727

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -1.164375

PM7_Electrophilicity_ev 2.895592297369834

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(2,4,6-trihydroxyphenyl)tetrahydropyran-2-yl]methyl hydrogen sulfate

SMILES c1c(cc(c(c1O)C2C(C(C(C(O2)COS(=O)(=O)O)O)O)O)O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O)[C@@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C12H16O11S/c13-4-1-5(14)8(6(15)2-4)12-11(18)10(17)9(16)7(23-12)3-22-24(19,20)21/h1-2,7,9-18H,3H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C12H16O11S/c13-4-1-5(14)8(6(15)2-4)12-11(18)10(17)9(16)7(23-12)3-22-24(19,20)21/h1-2,7,9-18H,3H2,(H,19,20,21)/t7-,9-,10-,11-,12+/m1/s1

AuxInfo 1/1/N:1,2,12,4,5,6,11,3,10,9,8,7,16,17,18,21,20,19,13,14,22,23,15,24/E:(1,2)(5,6)(14,15)(19,20,21)/F:1,2,12,4,5,6,11,3,10,9,8,7,16,17,18,21,20,19,22,13,14,23,15,24/E:(1,2)(5,6)(14,15)(20,21)/CRV:24.6/rA:40cCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s7;s8;s9;s10;s11;;;s7s11;s4;s5;s6;s8;s9;s10;;s12;d13d14s22s23;s1;s2;s7;s8;s9;s10;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;/rC:-4.2202,1.7905,0;-3.9205,.0815,0;-2.5903,1.1954,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;1.2256,5.3672,0;3.1023,4.6758,0;0,2.0104,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.5096,5.9598,0;1.8182,4.0831,0;2.1639,5.0215,0;-4.5412,2.1739,0;-4.0934,-.3877,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;2.1898,6.3441,0;

Duplicates ChEBI184184_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184184_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184184_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184184_s0.sdf

Formula	C₁₂H₁₆O₁₁S
MW	368.31
InChIKey	WNLCHJYLEPZOTR-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.67
logP	-0.7738
PSA	202.59
MR	75.5892
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.10935
PM7_Total_Energy_ev	-5115.31105
PM7_Electronic_Energy_ev	-38200.87211
PM7_Dipole_Debye	4.91623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	297.61
PM7_COSMO_Volue_cubic_ang	363.17
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	9.315
PM7_Global_Hardness_ev	4.6575
PM7_Global_Softness_ev	0.2147074610842727
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-1.164375
PM7_Electrophilicity_ev	2.895592297369834
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(2,4,6-trihydroxyphenyl)tetrahydropyran-2-yl]methyl hydrogen sulfate
SMILES	c1c(cc(c(c1O)C2C(C(C(C(O2)COS(=O)(=O)O)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)[C@@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C12H16O11S/c13-4-1-5(14)8(6(15)2-4)12-11(18)10(17)9(16)7(23-12)3-22-24(19,20)21/h1-2,7,9-18H,3H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C12H16O11S/c13-4-1-5(14)8(6(15)2-4)12-11(18)10(17)9(16)7(23-12)3-22-24(19,20)21/h1-2,7,9-18H,3H2,(H,19,20,21)/t7-,9-,10-,11-,12+/m1/s1
AuxInfo	1/1/N:1,2,12,4,5,6,11,3,10,9,8,7,16,17,18,21,20,19,13,14,22,23,15,24/E:(1,2)(5,6)(14,15)(19,20,21)/F:1,2,12,4,5,6,11,3,10,9,8,7,16,17,18,21,20,19,22,13,14,23,15,24/E:(1,2)(5,6)(14,15)(20,21)/CRV:24.6/rA:40cCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s7;s8;s9;s10;s11;;;s7s11;s4;s5;s6;s8;s9;s10;;s12;d13d14s22s23;s1;s2;s7;s8;s9;s10;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;/rC:-4.2202,1.7905,0;-3.9205,.0815,0;-2.5903,1.1954,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;1.2256,5.3672,0;3.1023,4.6758,0;0,2.0104,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.5096,5.9598,0;1.8182,4.0831,0;2.1639,5.0215,0;-4.5412,2.1739,0;-4.0934,-.3877,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;2.1898,6.3441,0;
Duplicates	ChEBI184184_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184184_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184184_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184184_s0.sdf