CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193399 (106741)

Formula C₁₆H₁₂O₉S

MW 380.33

InChIKey KUJUUJDSDSCNMZ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 3.1422

PSA 151.88

MR 90.6788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.69503

PM7_Total_Energy_ev -4960.24995

PM7_Electronic_Energy_ev -34841.1298

PM7_Dipole_Debye 2.69174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 338.81

PM7_COSMO_Volue_cubic_ang 383.1

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 3.5480683752417796

OPENEYE_Name [5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-chromen-7-yl] hydrogen sulfate

SMILES c1cc(ccc1c2coc3cc(c(c(c3c2=O)O)OC)OS(=O)(=O)O)O

Canonical_SMILES COc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)OS(=O)(=O)O

InChI 1/C16H12O9S/c1-23-16-12(25-26(20,21)22)6-11-13(15(16)19)14(18)10(7-24-11)8-2-4-9(17)5-3-8/h2-7,17,19H,1H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C16H12O9S/c1-23-16-12(25-26(20,21)22)6-11-13(15(16)19)14(18)10(7-24-11)8-2-4-9(17)5-3-8/h2-7,17,19H,1H3,(H,20,21,22)

AuxInfo 1/1/N:16,1,2,3,4,5,13,6,9,14,8,10,7,15,11,12,21,17,22,18,19,23,24,20,25,26/E:(2,3)(4,5)(20,21,22)/F:16,1,2,3,4,5,13,6,9,14,8,10,7,15,11,12,21,17,22,23,18,19,24,20,25,26/E:(2,3)(4,5)(21,22)/CRV:26.6/rA:38nCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s14;;d15;;;s8s13;s9;s11;;s12s16;s10;d18d19s23s25;s1;s2;s3;s4;s5;s13;s16;s16;s16;s21;s22;s23;/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;-.8639,-1.5013,0;2.5998,-1.5032,0;-.5212,2.8791,0;-2.5212,2.8732,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8675,-1.4978,0;-1.5242,3.8761,0;-.8653,-.5013,0;-1.5182,1.8762,0;-1.5212,2.8762,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;3.911,1.2524,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.3775,-1.7692,0;1.3004,-1.748,0;-1.0919,4.1274,0;

Duplicates ChEBI193399

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193399.sdf

Formula	C₁₆H₁₂O₉S
MW	380.33
InChIKey	KUJUUJDSDSCNMZ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	3.1422
PSA	151.88
MR	90.6788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.69503
PM7_Total_Energy_ev	-4960.24995
PM7_Electronic_Energy_ev	-34841.1298
PM7_Dipole_Debye	2.69174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	338.81
PM7_COSMO_Volue_cubic_ang	383.1
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	3.5480683752417796
OPENEYE_Name	[5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(ccc1c2coc3cc(c(c(c3c2=O)O)OC)OS(=O)(=O)O)O
Canonical_SMILES	COc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)OS(=O)(=O)O
InChI	1/C16H12O9S/c1-23-16-12(25-26(20,21)22)6-11-13(15(16)19)14(18)10(7-24-11)8-2-4-9(17)5-3-8/h2-7,17,19H,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C16H12O9S/c1-23-16-12(25-26(20,21)22)6-11-13(15(16)19)14(18)10(7-24-11)8-2-4-9(17)5-3-8/h2-7,17,19H,1H3,(H,20,21,22)
AuxInfo	1/1/N:16,1,2,3,4,5,13,6,9,14,8,10,7,15,11,12,21,17,22,18,19,23,24,20,25,26/E:(2,3)(4,5)(20,21,22)/F:16,1,2,3,4,5,13,6,9,14,8,10,7,15,11,12,21,17,22,23,18,19,24,20,25,26/E:(2,3)(4,5)(21,22)/CRV:26.6/rA:38nCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s14;;d15;;;s8s13;s9;s11;;s12s16;s10;d18d19s23s25;s1;s2;s3;s4;s5;s13;s16;s16;s16;s21;s22;s23;/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;-.8639,-1.5013,0;2.5998,-1.5032,0;-.5212,2.8791,0;-2.5212,2.8732,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8675,-1.4978,0;-1.5242,3.8761,0;-.8653,-.5013,0;-1.5182,1.8762,0;-1.5212,2.8762,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;3.911,1.2524,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.3775,-1.7692,0;1.3004,-1.748,0;-1.0919,4.1274,0;
Duplicates	ChEBI193399
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193399.sdf