CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189736 (103882)

Formula C₁₅H₁₀O₈S

MW 350.3

InChIKey DKEIWIJUHWVGRC-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 -259.75016

PM7_Total_Energy_ev -4515.77312

PM7_Electronic_Energy_ev -29571.09945

PM7_Dipole_Debye 0.27176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 318.8

PM7_COSMO_Volue_cubic_ang 347.66

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -5.181

PM7_Electronigativity_ev 5.181

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 3.2968264554163595

OPENEYE_Name [5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl] hydrogen sulfate

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

Canonical_SMILES Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)OS(=O)(=O)O

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

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

AuxInfo 1/1/N:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,20,21,16,17,18,22,19,23,24/E:(1,2)(3,4)(19,20,21)/F:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,20,21,16,22,17,18,19,23,24/E:(1,2)(3,4)(20,21)/CRV:24.6/rA:34nCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;d15;;;s9s13;s10;s12;;s11;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;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8675,-1.4978,0;-3.2472,.871,0;-1.5182,1.8762,0;-2.3827,1.3736,0;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;7.3775,-1.7692,0;1.3004,-1.748,0;-3.2457,.371,0;

Duplicates ChEBI189736

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189736.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189736.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189736.sdf

Formula	C₁₅H₁₀O₈S
MW	350.3
InChIKey	DKEIWIJUHWVGRC-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	-259.75016
PM7_Total_Energy_ev	-4515.77312
PM7_Electronic_Energy_ev	-29571.09945
PM7_Dipole_Debye	0.27176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	318.8
PM7_COSMO_Volue_cubic_ang	347.66
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-5.181
PM7_Electronigativity_ev	5.181
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	3.2968264554163595
OPENEYE_Name	[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(ccc1c2coc3cc(cc(c3c2=O)O)OS(=O)(=O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)OS(=O)(=O)O
InChI	1/C15H10O8S/c16-9-3-1-8(2-4-9)11-7-22-13-6-10(23-24(19,20)21)5-12(17)14(13)15(11)18/h1-7,16-17H,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H10O8S/c16-9-3-1-8(2-4-9)11-7-22-13-6-10(23-24(19,20)21)5-12(17)14(13)15(11)18/h1-7,16-17H,(H,19,20,21)
AuxInfo	1/1/N:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,20,21,16,17,18,22,19,23,24/E:(1,2)(3,4)(19,20,21)/F:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,20,21,16,22,17,18,19,23,24/E:(1,2)(3,4)(20,21)/CRV:24.6/rA:34nCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;d15;;;s9s13;s10;s12;;s11;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;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8675,-1.4978,0;-3.2472,.871,0;-1.5182,1.8762,0;-2.3827,1.3736,0;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;7.3775,-1.7692,0;1.3004,-1.748,0;-3.2457,.371,0;
Duplicates	ChEBI189736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189736.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189736.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189736.sdf