CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187203 (101645)

Formula C₁₁H₁₄O₆S

MW 274.29

InChIKey RBZKBMOJNNEECT-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 2.8689

PSA 112.44

MR 66.4288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.34443

PM7_Total_Energy_ev -3488.38496

PM7_Electronic_Energy_ev -21816.32641

PM7_Dipole_Debye 4.25406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 276.42

PM7_COSMO_Volue_cubic_ang 301.68

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 2.874099947226457

OPENEYE_Name [2,6-dihydroxy-3-(3-methylbut-2-enyl)phenyl] hydrogen sulfate

SMILES c1cc(c(c(c1CC=C(C)C)O)OS(=O)(=O)O)O

Canonical_SMILES CC(=CCc1ccc(c(c1O)OS(=O)(=O)O)O)C

InChI 1/C11H14O6S/c1-7(2)3-4-8-5-6-9(12)11(10(8)13)17-18(14,15)16/h3,5-6,12-13H,4H2,1-2H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C11H14O6S/c1-7(2)3-4-8-5-6-9(12)11(10(8)13)17-18(14,15)16/h3,5-6,12-13H,4H2,1-2H3,(H,14,15,16)

AuxInfo 1/1/N:9,10,7,11,1,2,8,3,4,5,6,14,15,12,13,16,17,18/E:(1,2)(14,15,16)/F:9,10,7,11,1,2,8,3,4,5,6,14,15,16,12,13,17,18/E:(1,2)(15,16)/CRV:18.6/rA:32nCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s8;s3s7;;;s4;s5;;s6;d12d13s16s17;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;3.4648,-.0063,0;3.4663,.9937,0;4.3301,-.5075,0;1.7328,-.0038,0;-1.366,2.6444,0;-.366,4.3764,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;2.5974,-1.005,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;1.9834,.4289,0;1.4822,-.4364,0;-2.8179,2.1219,0;1.7365,2.5001,0;-2.1651,3.7604,0;

Duplicates ChEBI187203

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187203.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187203.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187203.sdf

Formula	C₁₁H₁₄O₆S
MW	274.29
InChIKey	RBZKBMOJNNEECT-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	2.8689
PSA	112.44
MR	66.4288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.34443
PM7_Total_Energy_ev	-3488.38496
PM7_Electronic_Energy_ev	-21816.32641
PM7_Dipole_Debye	4.25406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	276.42
PM7_COSMO_Volue_cubic_ang	301.68
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	2.874099947226457
OPENEYE_Name	[2,6-dihydroxy-3-(3-methylbut-2-enyl)phenyl] hydrogen sulfate
SMILES	c1cc(c(c(c1CC=C(C)C)O)OS(=O)(=O)O)O
Canonical_SMILES	CC(=CCc1ccc(c(c1O)OS(=O)(=O)O)O)C
InChI	1/C11H14O6S/c1-7(2)3-4-8-5-6-9(12)11(10(8)13)17-18(14,15)16/h3,5-6,12-13H,4H2,1-2H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C11H14O6S/c1-7(2)3-4-8-5-6-9(12)11(10(8)13)17-18(14,15)16/h3,5-6,12-13H,4H2,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:9,10,7,11,1,2,8,3,4,5,6,14,15,12,13,16,17,18/E:(1,2)(14,15,16)/F:9,10,7,11,1,2,8,3,4,5,6,14,15,16,12,13,17,18/E:(1,2)(15,16)/CRV:18.6/rA:32nCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s8;s3s7;;;s4;s5;;s6;d12d13s16s17;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;3.4648,-.0063,0;3.4663,.9937,0;4.3301,-.5075,0;1.7328,-.0038,0;-1.366,2.6444,0;-.366,4.3764,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;2.5974,-1.005,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;1.9834,.4289,0;1.4822,-.4364,0;-2.8179,2.1219,0;1.7365,2.5001,0;-2.1651,3.7604,0;
Duplicates	ChEBI187203
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187203.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187203.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187203.sdf