CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192356_s0 (105994)

Formula C₁₇H₁₄O₇S

MW 362.35

InChIKey AYCYZLASDOHFHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 2.5338

PSA 133.25

MR 91.8278

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.64504

PM7_Total_Energy_ev -4519.98996

PM7_Electronic_Energy_ev -32828.08813

PM7_Dipole_Debye 3.98272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.421

PM7_COSMO_Area_square_ang 335

PM7_COSMO_Volue_cubic_ang 379.12

PM7_Electron_Affinity_ev 1.421

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 3.5545390604026847

OPENEYE_Name methyl 8-hydroxy-6-(hydroxymethyl)-2-[(~{S})-methylsulfinyl]-9-oxo-xanthene-1-carboxylate

SMILES c1cc(c(c2c1oc3cc(cc(c3c2=O)O)CO)C(=O)OC)S(=O)C

Canonical_SMILES COC(=O)c1c(ccc2c1c(=O)c1c(o2)cc(cc1O)CO)[S@@](=O)C

InChI 1/C17H14O7S/c1-23-17(21)15-12(25(2)22)4-3-10-14(15)16(20)13-9(19)5-8(7-18)6-11(13)24-10/h3-6,18-19H,7H2,1-2H3

InChI_3D 1S/C17H14O7S/c1-23-17(21)15-12(25(2)22)4-3-10-14(15)16(20)13-9(19)5-8(7-18)6-11(13)24-10/h3-6,18-19H,7H2,1-2H3/t25-/m0/s1

AuxInfo 1/0/N:15,16,1,2,4,3,17,8,11,9,10,12,6,5,7,13,14,23,22,18,19,20,24,21,25/rA:39cCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;;;;;s5;d3s4;s1d5;s3d6;d4s6;s2d7;s5s6;s7;;;s8;d13;d14;;s9s10;s11;s17;s14s15;s12s16d20;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;4.3415,.5094,0;0,-1.0057,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;4.3398,1.5094,0;3.4712,3.0079,0;6.9475,.0016,0;-.8653,-1.507,0;2.5985,1.5067,0;5.2049,2.0109,0;6.0824,1.5022,0;2.6038,-1.5046,0;.8679,1.5079,0;-1.7305,-2.0083,0;3.4729,2.0079,0;6.0818,.5022,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.8677,-2.0033,0;-.4337,.2487,0;2.9712,3.007,0;3.9711,3.0088,0;3.4703,3.5079,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;-.6146,-1.9396,0;-1.1159,-1.0744,0;.4349,1.7579,0;-1.7298,-2.5083,0;

Duplicates ChEBI192356_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192356_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192356_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192356_s0.sdf

Formula	C₁₇H₁₄O₇S
MW	362.35
InChIKey	AYCYZLASDOHFHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	2.5338
PSA	133.25
MR	91.8278
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.64504
PM7_Total_Energy_ev	-4519.98996
PM7_Electronic_Energy_ev	-32828.08813
PM7_Dipole_Debye	3.98272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.421
PM7_COSMO_Area_square_ang	335
PM7_COSMO_Volue_cubic_ang	379.12
PM7_Electron_Affinity_ev	1.421
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	3.5545390604026847
OPENEYE_Name	methyl 8-hydroxy-6-(hydroxymethyl)-2-[(~{S})-methylsulfinyl]-9-oxo-xanthene-1-carboxylate
SMILES	c1cc(c(c2c1oc3cc(cc(c3c2=O)O)CO)C(=O)OC)S(=O)C
Canonical_SMILES	COC(=O)c1c(ccc2c1c(=O)c1c(o2)cc(cc1O)CO)[S@@](=O)C
InChI	1/C17H14O7S/c1-23-17(21)15-12(25(2)22)4-3-10-14(15)16(20)13-9(19)5-8(7-18)6-11(13)24-10/h3-6,18-19H,7H2,1-2H3
InChI_3D	1S/C17H14O7S/c1-23-17(21)15-12(25(2)22)4-3-10-14(15)16(20)13-9(19)5-8(7-18)6-11(13)24-10/h3-6,18-19H,7H2,1-2H3/t25-/m0/s1
AuxInfo	1/0/N:15,16,1,2,4,3,17,8,11,9,10,12,6,5,7,13,14,23,22,18,19,20,24,21,25/rA:39cCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;;;;;s5;d3s4;s1d5;s3d6;d4s6;s2d7;s5s6;s7;;;s8;d13;d14;;s9s10;s11;s17;s14s15;s12s16d20;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;4.3415,.5094,0;0,-1.0057,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;4.3398,1.5094,0;3.4712,3.0079,0;6.9475,.0016,0;-.8653,-1.507,0;2.5985,1.5067,0;5.2049,2.0109,0;6.0824,1.5022,0;2.6038,-1.5046,0;.8679,1.5079,0;-1.7305,-2.0083,0;3.4729,2.0079,0;6.0818,.5022,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.8677,-2.0033,0;-.4337,.2487,0;2.9712,3.007,0;3.9711,3.0088,0;3.4703,3.5079,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;-.6146,-1.9396,0;-1.1159,-1.0744,0;.4349,1.7579,0;-1.7298,-2.5083,0;
Duplicates	ChEBI192356_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192356_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192356_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192356_s0.sdf