CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193862_s0 (107188)

Formula C₁₁H₁₂O₆S

MW 272.27

InChIKey QVLPCDDIACXJDH-XWKXFZRBNA-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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 3.4026

PSA 94.35

MR 64.0998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.04021

PM7_Total_Energy_ev -3460.36196

PM7_Electronic_Energy_ev -21454.83738

PM7_Dipole_Debye 4.6493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 265.3

PM7_COSMO_Volue_cubic_ang 291.36

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 2.7954856199905707

OPENEYE_Name [(1~{R})-1-(4-methoxybenzofuran-5-yl)ethyl] hydrogen sulfate

SMILES c1cc2c(cco2)c(c1C(C)OS(=O)(=O)O)OC

Canonical_SMILES COc1c(ccc2c1cco2)[C@H](OS(=O)(=O)O)C

InChI 1/C11H12O6S/c1-7(17-18(12,13)14)8-3-4-10-9(5-6-16-10)11(8)15-2/h3-7H,1-2H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C11H12O6S/c1-7(17-18(12,13)14)8-3-4-10-9(5-6-16-10)11(8)15-2/h3-7H,1-2H3,(H,12,13,14)/t7-/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,4,11,6,5,7,8,12,13,15,16,14,17,18/E:(12,13,14)/F:9,10,1,2,3,4,11,6,5,7,8,15,12,13,16,14,17,18/E:(13,14)/CRV:18.6/rA:30cCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;;;s6s9;;;s4s7;;s8s10;s11;d12d13s15s17;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s15;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;.868,-.4978,0;-2.3796,-1.3784,0;1.7332,-1.9983,0;-1.5143,-.8772,0;-1.6515,1.3547,0;-3.3821,.3522,0;2.6938,1.3169,0;-3.018,1.7187,0;.8675,-1.4978,0;-2.0155,-.0119,0;-2.5168,.8534,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-2.6302,-.9458,0;-2.8122,-1.6291,0;-2.129,-1.8111,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.2637,-1.3098,0;-2.7687,2.1521,0;

Duplicates ChEBI193862_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193862_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193862_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193862_s0.sdf

Formula	C₁₁H₁₂O₆S
MW	272.27
InChIKey	QVLPCDDIACXJDH-XWKXFZRBNA-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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	3.4026
PSA	94.35
MR	64.0998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.04021
PM7_Total_Energy_ev	-3460.36196
PM7_Electronic_Energy_ev	-21454.83738
PM7_Dipole_Debye	4.6493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	265.3
PM7_COSMO_Volue_cubic_ang	291.36
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	2.7954856199905707
OPENEYE_Name	[(1~{R})-1-(4-methoxybenzofuran-5-yl)ethyl] hydrogen sulfate
SMILES	c1cc2c(cco2)c(c1C(C)OS(=O)(=O)O)OC
Canonical_SMILES	COc1c(ccc2c1cco2)[C@H](OS(=O)(=O)O)C
InChI	1/C11H12O6S/c1-7(17-18(12,13)14)8-3-4-10-9(5-6-16-10)11(8)15-2/h3-7H,1-2H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C11H12O6S/c1-7(17-18(12,13)14)8-3-4-10-9(5-6-16-10)11(8)15-2/h3-7H,1-2H3,(H,12,13,14)/t7-/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,4,11,6,5,7,8,12,13,15,16,14,17,18/E:(12,13,14)/F:9,10,1,2,3,4,11,6,5,7,8,15,12,13,16,14,17,18/E:(13,14)/CRV:18.6/rA:30cCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;;;s6s9;;;s4s7;;s8s10;s11;d12d13s15s17;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s15;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;.868,-.4978,0;-2.3796,-1.3784,0;1.7332,-1.9983,0;-1.5143,-.8772,0;-1.6515,1.3547,0;-3.3821,.3522,0;2.6938,1.3169,0;-3.018,1.7187,0;.8675,-1.4978,0;-2.0155,-.0119,0;-2.5168,.8534,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-2.6302,-.9458,0;-2.8122,-1.6291,0;-2.129,-1.8111,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.2637,-1.3098,0;-2.7687,2.1521,0;
Duplicates	ChEBI193862_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193862_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193862_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193862_s0.sdf