CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193281 (106645)

Formula C₁₅H₁₀O₈S

MW 350.3

InChIKey XFIKKVOHZIATOS-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 3.1336

PSA 142.65

MR 84.1868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.36134

PM7_Total_Energy_ev -4515.35922

PM7_Electronic_Energy_ev -29786.42085

PM7_Dipole_Debye 4.17513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 318.98

PM7_COSMO_Volue_cubic_ang 347.69

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -5.651

PM7_Electronigativity_ev 5.651

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 3.7917123011161245

OPENEYE_Name [2-hydroxy-5-(7-hydroxy-4-oxo-chromen-2-yl)phenyl] hydrogen sulfate

SMILES c1cc(c(cc1c2cc(=O)c3ccc(cc3o2)O)OS(=O)(=O)O)O

Canonical_SMILES Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)OS(=O)(=O)O)O

InChI 1/C15H10O8S/c16-9-2-3-10-12(18)7-13(22-14(10)6-9)8-1-4-11(17)15(5-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)/f/h19H

InChI_3D 1S/C15H10O8S/c16-9-2-3-10-12(18)7-13(22-14(10)6-9)8-1-4-11(17)15(5-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)

AuxInfo 1/1/N:1,4,2,3,5,6,13,7,10,8,11,15,14,9,12,20,21,16,17,18,22,19,23,24/E:(19,20,21)/F:1,4,2,3,5,6,13,7,10,8,11,15,14,9,12,20,21,16,22,17,18,19,23,24/E:(20,21)/CRV:24.6/rA:34nCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s13;d15;;;s9s14;s10;s11;;s12;d17d18s22s23;s1;s2;s3;s4;s5;s6;s13;s20;s21;s22;/rC:4.3484,2.5014,0;.868,-.4978,0;5.2134,3.0032,0;;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5999,-1.5032,0;6.6024,-.3808,0;8.6024,-.3826,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9485,3.0016,0;7.6016,-1.3817,0;7.6033,.6183,0;7.6024,-.3817,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.2998,1.2518,0;6.9475,3.5016,0;7.1683,-1.6313,0;

Duplicates ChEBI193281

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193281.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193281.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193281.sdf

Formula	C₁₅H₁₀O₈S
MW	350.3
InChIKey	XFIKKVOHZIATOS-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	3.1336
PSA	142.65
MR	84.1868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.36134
PM7_Total_Energy_ev	-4515.35922
PM7_Electronic_Energy_ev	-29786.42085
PM7_Dipole_Debye	4.17513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	318.98
PM7_COSMO_Volue_cubic_ang	347.69
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-5.651
PM7_Electronigativity_ev	5.651
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	3.7917123011161245
OPENEYE_Name	[2-hydroxy-5-(7-hydroxy-4-oxo-chromen-2-yl)phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1c2cc(=O)c3ccc(cc3o2)O)OS(=O)(=O)O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)OS(=O)(=O)O)O
InChI	1/C15H10O8S/c16-9-2-3-10-12(18)7-13(22-14(10)6-9)8-1-4-11(17)15(5-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H10O8S/c16-9-2-3-10-12(18)7-13(22-14(10)6-9)8-1-4-11(17)15(5-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)
AuxInfo	1/1/N:1,4,2,3,5,6,13,7,10,8,11,15,14,9,12,20,21,16,17,18,22,19,23,24/E:(19,20,21)/F:1,4,2,3,5,6,13,7,10,8,11,15,14,9,12,20,21,16,22,17,18,19,23,24/E:(20,21)/CRV:24.6/rA:34nCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s13;d15;;;s9s14;s10;s11;;s12;d17d18s22s23;s1;s2;s3;s4;s5;s6;s13;s20;s21;s22;/rC:4.3484,2.5014,0;.868,-.4978,0;5.2134,3.0032,0;;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5999,-1.5032,0;6.6024,-.3808,0;8.6024,-.3826,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9485,3.0016,0;7.6016,-1.3817,0;7.6033,.6183,0;7.6024,-.3817,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.2998,1.2518,0;6.9475,3.5016,0;7.1683,-1.6313,0;
Duplicates	ChEBI193281
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193281.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193281.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193281.sdf