CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193872_s0 (107197)

Formula C₁₂H₁₆O₆S

MW 288.31

InChIKey RZWPBOJSWHHXMI-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 3.0057

PSA 98.28

MR 68.9488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.61767

PM7_Total_Energy_ev -3638.35639

PM7_Electronic_Energy_ev -23625.80681

PM7_Dipole_Debye 9.07405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 294.37

PM7_COSMO_Volue_cubic_ang 318.26

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 2.473860383175512

OPENEYE_Name [(1~{S})-1-(4-methoxyphenyl)-3-oxo-pentyl] hydrogen sulfate

SMILES c1cc(ccc1C(CC(=O)CC)OS(=O)(=O)O)OC

Canonical_SMILES CCC(=O)C[C@@H](c1ccc(cc1)OC)OS(=O)(=O)O

InChI 1/C12H16O6S/c1-3-10(13)8-12(18-19(14,15)16)9-4-6-11(17-2)7-5-9/h4-7,12H,3,8H2,1-2H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C12H16O6S/c1-3-10(13)8-12(18-19(14,15)16)9-4-6-11(17-2)7-5-9/h4-7,12H,3,8H2,1-2H3,(H,14,15,16)/t12-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,5,7,6,12,13,14,15,16,17,18,19/E:(4,5)(6,7)(14,15,16)/F:8,9,10,1,2,3,4,11,5,7,6,12,13,16,14,15,17,18,19/E:(4,5)(6,7)(15,16)/CRV:19.6/rA:35cCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8;s7;s5s11;d7;;;;s6s9;s12;d14d15s16s18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-1.7321,-4,0;-.866,3.5104,0;-.866,-3.5,0;0,-2,0;0,-1,0;.866,-3.5,0;2,0,0;2,-2,0;3,-1,0;0,3.0104,0;1,-1,0;2,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-3.567,0;-2.1651,-4.25,0;-1.4821,-4.433,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.616,-3.933,0;-1.116,-3.067,0;-.5,-2,0;.5,-2,0;-.5,-1,0;3.25,-.567,0;

Duplicates ChEBI193872_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193872_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193872_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193872_s0.sdf

Formula	C₁₂H₁₆O₆S
MW	288.31
InChIKey	RZWPBOJSWHHXMI-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	3.0057
PSA	98.28
MR	68.9488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.61767
PM7_Total_Energy_ev	-3638.35639
PM7_Electronic_Energy_ev	-23625.80681
PM7_Dipole_Debye	9.07405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	294.37
PM7_COSMO_Volue_cubic_ang	318.26
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	2.473860383175512
OPENEYE_Name	[(1~{S})-1-(4-methoxyphenyl)-3-oxo-pentyl] hydrogen sulfate
SMILES	c1cc(ccc1C(CC(=O)CC)OS(=O)(=O)O)OC
Canonical_SMILES	CCC(=O)C[C@@H](c1ccc(cc1)OC)OS(=O)(=O)O
InChI	1/C12H16O6S/c1-3-10(13)8-12(18-19(14,15)16)9-4-6-11(17-2)7-5-9/h4-7,12H,3,8H2,1-2H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C12H16O6S/c1-3-10(13)8-12(18-19(14,15)16)9-4-6-11(17-2)7-5-9/h4-7,12H,3,8H2,1-2H3,(H,14,15,16)/t12-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,5,7,6,12,13,14,15,16,17,18,19/E:(4,5)(6,7)(14,15,16)/F:8,9,10,1,2,3,4,11,5,7,6,12,13,16,14,15,17,18,19/E:(4,5)(6,7)(15,16)/CRV:19.6/rA:35cCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8;s7;s5s11;d7;;;;s6s9;s12;d14d15s16s18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-1.7321,-4,0;-.866,3.5104,0;-.866,-3.5,0;0,-2,0;0,-1,0;.866,-3.5,0;2,0,0;2,-2,0;3,-1,0;0,3.0104,0;1,-1,0;2,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-3.567,0;-2.1651,-4.25,0;-1.4821,-4.433,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.616,-3.933,0;-1.116,-3.067,0;-.5,-2,0;.5,-2,0;-.5,-1,0;3.25,-.567,0;
Duplicates	ChEBI193872_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193872_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193872_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193872_s0.sdf