CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193243 (106610)

Formula C₁₅H₁₀O₈S

MW 350.3

InChIKey KIWWRRLFZKBEAL-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 -0.24

logP 3.1336

PSA 142.65

MR 84.1868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.46853

PM7_Total_Energy_ev -4515.84969

PM7_Electronic_Energy_ev -29313.98049

PM7_Dipole_Debye 3.59478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 319.1

PM7_COSMO_Volue_cubic_ang 348.34

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 3.2733266827773195

OPENEYE_Name [4-(5,7-dihydroxy-4-oxo-chromen-3-yl)phenyl] hydrogen sulfate

SMILES c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)OS(=O)(=O)O

Canonical_SMILES Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)OS(=O)(=O)O

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

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

AuxInfo 1/1/N:1,2,3,4,6,5,13,7,11,10,14,12,9,8,15,20,21,16,17,18,22,19,23,24/E:(1,2)(3,4)(19,20,21)/F:1,2,3,4,6,5,13,7,11,10,14,12,9,8,15,20,21,16,22,17,18,19,23,24/E:(1,2)(3,4)(20,21)/CRV:24.6/rA:34nCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;d15;;;s9s13;s11;s12;;s10;d17d18s22s23;s1;s2;s3;s4;s5;s6;s13;s20;s21;s22;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5998,-1.5032,0;7.962,-1.0298,0;8.9574,-2.7645,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;9.3271,-1.3995,0;7.5923,-2.3948,0;8.4597,-1.8971,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;-1.2998,1.2518,0;1.3004,-1.748,0;9.3284,-.8995,0;

Duplicates ChEBI193243

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193243.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193243.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193243.sdf

Formula	C₁₅H₁₀O₈S
MW	350.3
InChIKey	KIWWRRLFZKBEAL-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	-0.24
logP	3.1336
PSA	142.65
MR	84.1868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.46853
PM7_Total_Energy_ev	-4515.84969
PM7_Electronic_Energy_ev	-29313.98049
PM7_Dipole_Debye	3.59478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	319.1
PM7_COSMO_Volue_cubic_ang	348.34
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	3.2733266827773195
OPENEYE_Name	[4-(5,7-dihydroxy-4-oxo-chromen-3-yl)phenyl] hydrogen sulfate
SMILES	c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)OS(=O)(=O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)OS(=O)(=O)O
InChI	1/C15H10O8S/c16-9-5-12(17)14-13(6-9)22-7-11(15(14)18)8-1-3-10(4-2-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H10O8S/c16-9-5-12(17)14-13(6-9)22-7-11(15(14)18)8-1-3-10(4-2-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)
AuxInfo	1/1/N:1,2,3,4,6,5,13,7,11,10,14,12,9,8,15,20,21,16,17,18,22,19,23,24/E:(1,2)(3,4)(19,20,21)/F:1,2,3,4,6,5,13,7,11,10,14,12,9,8,15,20,21,16,22,17,18,19,23,24/E:(1,2)(3,4)(20,21)/CRV:24.6/rA:34nCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;d15;;;s9s13;s11;s12;;s10;d17d18s22s23;s1;s2;s3;s4;s5;s6;s13;s20;s21;s22;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5998,-1.5032,0;7.962,-1.0298,0;8.9574,-2.7645,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;9.3271,-1.3995,0;7.5923,-2.3948,0;8.4597,-1.8971,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;-1.2998,1.2518,0;1.3004,-1.748,0;9.3284,-.8995,0;
Duplicates	ChEBI193243
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193243.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193243.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193243.sdf