CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184698 (99393)

Formula C₁₅H₁₄O₇S

MW 338.33

InChIKey YZGWGKYYHWFRRB-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 3.1757

PSA 129.51

MR 82.1973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.3306

PM7_Total_Energy_ev -4275.01879

PM7_Electronic_Energy_ev -27540.5936

PM7_Dipole_Debye 3.04487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 333.74

PM7_COSMO_Volue_cubic_ang 358.66

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.304790880110014

OPENEYE_Name [4-[3-(2,5-dihydroxyphenyl)-3-oxo-propyl]phenyl] hydrogen sulfate

SMILES c1cc(ccc1CCC(=O)c2cc(ccc2O)O)OS(=O)(=O)O

Canonical_SMILES Oc1ccc(c(c1)C(=O)CCc1ccc(cc1)OS(=O)(=O)O)O

InChI 1/C15H14O7S/c16-11-4-8-15(18)13(9-11)14(17)7-3-10-1-5-12(6-2-10)22-23(19,20)21/h1-2,4-6,8-9,16,18H,3,7H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C15H14O7S/c16-11-4-8-15(18)13(9-11)14(17)7-3-10-1-5-12(6-2-10)22-23(19,20)21/h1-2,4-6,8-9,16,18H,3,7H2,(H,19,20,21)

AuxInfo 1/1/N:1,2,14,5,3,4,15,6,7,9,11,10,8,13,12,19,16,20,17,18,21,22,23/E:(1,2)(5,6)(19,20,21)/F:1,2,14,5,3,4,15,6,7,9,11,10,8,13,12,19,16,20,21,17,18,22,23/E:(1,2)(5,6)(20,21)/CRV:23.6/rA:37nCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s8;s9;s13s14;d13;;;s11;s12;;s10;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5981,-4.5103,0;-2.601,-3.5051,0;-.8631,-4.5052,0;-.866,-3.5,0;;0,2.0104,0;-1.7291,-5.0053,0;-1.735,-2.9949,0;0,-3,0;0,-1,0;0,-2,0;.866,-3.5,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7261,-6.0052,0;-1.738,-1.9949,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.03,-4.7622,0;-3.0355,-3.2577,0;-.4297,-4.7545,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-1.2924,-6.254,0;-2.1717,-1.7461,0;-2.1651,4.5104,0;

Duplicates ChEBI184698

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184698.sdf

Formula	C₁₅H₁₄O₇S
MW	338.33
InChIKey	YZGWGKYYHWFRRB-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	3.1757
PSA	129.51
MR	82.1973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.3306
PM7_Total_Energy_ev	-4275.01879
PM7_Electronic_Energy_ev	-27540.5936
PM7_Dipole_Debye	3.04487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	333.74
PM7_COSMO_Volue_cubic_ang	358.66
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.304790880110014
OPENEYE_Name	[4-[3-(2,5-dihydroxyphenyl)-3-oxo-propyl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1CCC(=O)c2cc(ccc2O)O)OS(=O)(=O)O
Canonical_SMILES	Oc1ccc(c(c1)C(=O)CCc1ccc(cc1)OS(=O)(=O)O)O
InChI	1/C15H14O7S/c16-11-4-8-15(18)13(9-11)14(17)7-3-10-1-5-12(6-2-10)22-23(19,20)21/h1-2,4-6,8-9,16,18H,3,7H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H14O7S/c16-11-4-8-15(18)13(9-11)14(17)7-3-10-1-5-12(6-2-10)22-23(19,20)21/h1-2,4-6,8-9,16,18H,3,7H2,(H,19,20,21)
AuxInfo	1/1/N:1,2,14,5,3,4,15,6,7,9,11,10,8,13,12,19,16,20,17,18,21,22,23/E:(1,2)(5,6)(19,20,21)/F:1,2,14,5,3,4,15,6,7,9,11,10,8,13,12,19,16,20,21,17,18,22,23/E:(1,2)(5,6)(20,21)/CRV:23.6/rA:37nCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s8;s9;s13s14;d13;;;s11;s12;;s10;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5981,-4.5103,0;-2.601,-3.5051,0;-.8631,-4.5052,0;-.866,-3.5,0;;0,2.0104,0;-1.7291,-5.0053,0;-1.735,-2.9949,0;0,-3,0;0,-1,0;0,-2,0;.866,-3.5,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7261,-6.0052,0;-1.738,-1.9949,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.03,-4.7622,0;-3.0355,-3.2577,0;-.4297,-4.7545,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-1.2924,-6.254,0;-2.1717,-1.7461,0;-2.1651,4.5104,0;
Duplicates	ChEBI184698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184698.sdf