CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184192_s0 (98919)

Formula C₁₁H₁₂O₆S

MW 272.27

InChIKey UYXDMSXIMGQHKE-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 2.4567

PSA 101.44

MR 64.2068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.21588

PM7_Total_Energy_ev -3461.19924

PM7_Electronic_Energy_ev -22336.66105

PM7_Dipole_Debye 4.56326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 249.17

PM7_COSMO_Volue_cubic_ang 287.75

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.7396436577999768

OPENEYE_Name [(2~{S})-5-hydroxy-2-methyl-chromen-2-yl]methyl hydrogen sulfate

SMILES c1cc2c(c(c1)O)C=CC(O2)(C)COS(=O)(=O)O

Canonical_SMILES Oc1cccc2c1C=C[C@@](O2)(C)COS(=O)(=O)O

InChI 1/C11H12O6S/c1-11(7-16-18(13,14)15)6-5-8-9(12)3-2-4-10(8)17-11/h2-6,12H,7H2,1H3,(H,13,14,15)/f/h13H

InChI_3D 1S/C11H12O6S/c1-11(7-16-18(13,14)15)6-5-8-9(12)3-2-4-10(8)17-11/h2-6,12H,7H2,1H3,(H,13,14,15)/t11-/m0/s1

AuxInfo 1/1/N:10,1,3,2,7,8,11,4,6,5,9,15,12,13,16,17,14,18/E:(13,14,15)/F:10,1,3,2,7,8,11,4,6,5,9,15,16,12,13,17,14,18/E:(14,15)/CRV:18.6/rA:30cCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s8;s9;s9;;;s5s9;s6;;s11;d12d13s16s17;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s15;s16;/rC:0,1.0057,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2002,.6961,0;4.0803,2.6463,0;3.8307,4.8683,0;5.7082,4.1793,0;2.6052,1.5109,0;.8675,-1.4978,0;5.114,5.4626,0;4.4249,3.585,0;4.7694,4.5238,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;3.611,2.8185,0;4.5497,2.474,0;1.3004,-1.748,0;4.7936,5.8464,0;

Duplicates ChEBI184192_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184192_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184192_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184192_s0.sdf

Formula	C₁₁H₁₂O₆S
MW	272.27
InChIKey	UYXDMSXIMGQHKE-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	2.4567
PSA	101.44
MR	64.2068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.21588
PM7_Total_Energy_ev	-3461.19924
PM7_Electronic_Energy_ev	-22336.66105
PM7_Dipole_Debye	4.56326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	249.17
PM7_COSMO_Volue_cubic_ang	287.75
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.7396436577999768
OPENEYE_Name	[(2~{S})-5-hydroxy-2-methyl-chromen-2-yl]methyl hydrogen sulfate
SMILES	c1cc2c(c(c1)O)C=CC(O2)(C)COS(=O)(=O)O
Canonical_SMILES	Oc1cccc2c1C=C[C@@](O2)(C)COS(=O)(=O)O
InChI	1/C11H12O6S/c1-11(7-16-18(13,14)15)6-5-8-9(12)3-2-4-10(8)17-11/h2-6,12H,7H2,1H3,(H,13,14,15)/f/h13H
InChI_3D	1S/C11H12O6S/c1-11(7-16-18(13,14)15)6-5-8-9(12)3-2-4-10(8)17-11/h2-6,12H,7H2,1H3,(H,13,14,15)/t11-/m0/s1
AuxInfo	1/1/N:10,1,3,2,7,8,11,4,6,5,9,15,12,13,16,17,14,18/E:(13,14,15)/F:10,1,3,2,7,8,11,4,6,5,9,15,16,12,13,17,14,18/E:(14,15)/CRV:18.6/rA:30cCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s8;s9;s9;;;s5s9;s6;;s11;d12d13s16s17;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s15;s16;/rC:0,1.0057,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2002,.6961,0;4.0803,2.6463,0;3.8307,4.8683,0;5.7082,4.1793,0;2.6052,1.5109,0;.8675,-1.4978,0;5.114,5.4626,0;4.4249,3.585,0;4.7694,4.5238,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;3.611,2.8185,0;4.5497,2.474,0;1.3004,-1.748,0;4.7936,5.8464,0;
Duplicates	ChEBI184192_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184192_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184192_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184192_s0.sdf