CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185312 (99950)

Formula C₁₈H₁₄O₉S

MW 406.36

InChIKey XLNZTNWNRBBGBI-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 3.8651

PSA 148.72

MR 96.8598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.50824

PM7_Total_Energy_ev -5232.15633

PM7_Electronic_Energy_ev -39540.52658

PM7_Dipole_Debye 8.31635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 356.43

PM7_COSMO_Volue_cubic_ang 421.69

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -5.125

PM7_Electronigativity_ev 5.125

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 3.153136254501801

OPENEYE_Name [2-hydroxy-5-[3-(4-methoxybenzofuran-5-yl)-3-oxo-propanoyl]phenyl] hydrogen sulfate

SMILES c1cc2c(cco2)c(c1C(=O)CC(=O)c3ccc(c(c3)OS(=O)(=O)O)O)OC

Canonical_SMILES COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccc(c(c1)OS(=O)(=O)O)O

InChI 1/C18H14O9S/c1-25-18-11(3-5-16-12(18)6-7-26-16)15(21)9-14(20)10-2-4-13(19)17(8-10)27-28(22,23)24/h2-8,19H,9H2,1H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C18H14O9S/c1-25-18-11(3-5-16-12(18)6-7-26-16)15(21)9-14(20)10-2-4-13(19)17(8-10)27-28(22,23)24/h2-8,19H,9H2,1H3,(H,22,23,24)

AuxInfo 1/1/N:17,2,1,4,3,5,7,6,18,9,10,8,12,15,16,11,13,14,24,19,20,21,22,25,26,23,27,28/E:(22,23,24)/F:17,2,1,4,3,5,7,6,18,9,10,8,12,15,16,11,13,14,24,19,20,25,21,22,26,23,27,28/E:(23,24)/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s2d6;s1;s3d8;s4;s6d12;s8d10;s9;s10;;s15s16;d15;d16;;;s7s11;s12;;s14s17;s13;d21d22s25s27;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s24;s25;/rC:0,1.0058,0;-1.7277,-4.0025,0;.868,1.5138,0;-2.5909,-4.5076,0;2.6938,-.3125,0;-2.5997,-2.5024,0;3.2858,.5023,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.736,1.0058,0;-3.4628,-4.0075,0;-3.4717,-3.0024,0;.868,-.4978,0;-.8624,-2.5012,0;-.8653,-.5013,0;1.7332,-1.9983,0;-.8639,-1.5013,0;.0043,-3,0;-1.732,-.0025,0;-3.9927,-1.1289,0;-5.9926,-1.1347,0;2.6938,1.3169,0;-4.3259,-4.5125,0;-4.9955,-.1318,0;.8675,-1.4978,0;-4.9898,-2.1318,0;-4.9926,-1.1318,0;-.4337,1.2545,0;-1.294,-4.2513,0;.868,2.0138,0;-2.5887,-5.0076,0;2.8483,-.788,0;-2.5997,-2.0024,0;3.7858,.5023,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-4.323,-5.0125,0;-4.5633,.1195,0;

Duplicates ChEBI185312

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185312.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185312.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185312.sdf

Formula	C₁₈H₁₄O₉S
MW	406.36
InChIKey	XLNZTNWNRBBGBI-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	3.8651
PSA	148.72
MR	96.8598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.50824
PM7_Total_Energy_ev	-5232.15633
PM7_Electronic_Energy_ev	-39540.52658
PM7_Dipole_Debye	8.31635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	356.43
PM7_COSMO_Volue_cubic_ang	421.69
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-5.125
PM7_Electronigativity_ev	5.125
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	3.153136254501801
OPENEYE_Name	[2-hydroxy-5-[3-(4-methoxybenzofuran-5-yl)-3-oxo-propanoyl]phenyl] hydrogen sulfate
SMILES	c1cc2c(cco2)c(c1C(=O)CC(=O)c3ccc(c(c3)OS(=O)(=O)O)O)OC
Canonical_SMILES	COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccc(c(c1)OS(=O)(=O)O)O
InChI	1/C18H14O9S/c1-25-18-11(3-5-16-12(18)6-7-26-16)15(21)9-14(20)10-2-4-13(19)17(8-10)27-28(22,23)24/h2-8,19H,9H2,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C18H14O9S/c1-25-18-11(3-5-16-12(18)6-7-26-16)15(21)9-14(20)10-2-4-13(19)17(8-10)27-28(22,23)24/h2-8,19H,9H2,1H3,(H,22,23,24)
AuxInfo	1/1/N:17,2,1,4,3,5,7,6,18,9,10,8,12,15,16,11,13,14,24,19,20,21,22,25,26,23,27,28/E:(22,23,24)/F:17,2,1,4,3,5,7,6,18,9,10,8,12,15,16,11,13,14,24,19,20,25,21,22,26,23,27,28/E:(23,24)/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s2d6;s1;s3d8;s4;s6d12;s8d10;s9;s10;;s15s16;d15;d16;;;s7s11;s12;;s14s17;s13;d21d22s25s27;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s24;s25;/rC:0,1.0058,0;-1.7277,-4.0025,0;.868,1.5138,0;-2.5909,-4.5076,0;2.6938,-.3125,0;-2.5997,-2.5024,0;3.2858,.5023,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.736,1.0058,0;-3.4628,-4.0075,0;-3.4717,-3.0024,0;.868,-.4978,0;-.8624,-2.5012,0;-.8653,-.5013,0;1.7332,-1.9983,0;-.8639,-1.5013,0;.0043,-3,0;-1.732,-.0025,0;-3.9927,-1.1289,0;-5.9926,-1.1347,0;2.6938,1.3169,0;-4.3259,-4.5125,0;-4.9955,-.1318,0;.8675,-1.4978,0;-4.9898,-2.1318,0;-4.9926,-1.1318,0;-.4337,1.2545,0;-1.294,-4.2513,0;.868,2.0138,0;-2.5887,-5.0076,0;2.8483,-.788,0;-2.5997,-2.0024,0;3.7858,.5023,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-4.323,-5.0125,0;-4.5633,.1195,0;
Duplicates	ChEBI185312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185312.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185312.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185312.sdf