CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188126 (102490)

Formula C₁₆H₁₂O₉S

MW 380.33

InChIKey ZNWFVYOKHFFQTD-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 -0.22

logP 3.1422

PSA 151.88

MR 90.6788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.61996

PM7_Total_Energy_ev -4960.51653

PM7_Electronic_Energy_ev -34002.99987

PM7_Dipole_Debye 2.20019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 350.84

PM7_COSMO_Volue_cubic_ang 379.78

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 3.3699576382791925

OPENEYE_Name [5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-4-oxo-chromen-7-yl] hydrogen sulfate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)OS(=O)(=O)O

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

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

AuxInfo 1/1/N:16,1,2,3,5,4,13,6,11,10,12,15,9,14,8,7,21,22,17,18,19,23,24,20,25,26/E:(20,21,22)/F:16,1,2,3,5,4,13,6,11,10,12,15,9,14,8,7,21,22,17,23,18,19,24,20,25,26/E:(21,22)/CRV:26.6/rA:38nCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;d15;;;s8s14;s10;s12;;s9s16;s11;d18d19s23s25;s1;s2;s3;s4;s5;s13;s16;s16;s16;s21;s22;s23;/rC:4.3484,2.5014,0;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;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;-3.2472,.871,0;6.9485,3.0016,0;-1.5182,1.8762,0;-2.3827,1.3736,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-3.2457,.371,0;

Duplicates ChEBI188126

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188126.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188126.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188126.sdf

Formula	C₁₆H₁₂O₉S
MW	380.33
InChIKey	ZNWFVYOKHFFQTD-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	-0.22
logP	3.1422
PSA	151.88
MR	90.6788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.61996
PM7_Total_Energy_ev	-4960.51653
PM7_Electronic_Energy_ev	-34002.99987
PM7_Dipole_Debye	2.20019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	350.84
PM7_COSMO_Volue_cubic_ang	379.78
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	3.3699576382791925
OPENEYE_Name	[5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)OS(=O)(=O)O
InChI	1/C16H12O9S/c1-23-13-3-2-8(4-10(13)17)14-7-12(19)16-11(18)5-9(6-15(16)24-14)25-26(20,21)22/h2-7,17-18H,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C16H12O9S/c1-23-13-3-2-8(4-10(13)17)14-7-12(19)16-11(18)5-9(6-15(16)24-14)25-26(20,21)22/h2-7,17-18H,1H3,(H,20,21,22)
AuxInfo	1/1/N:16,1,2,3,5,4,13,6,11,10,12,15,9,14,8,7,21,22,17,18,19,23,24,20,25,26/E:(20,21,22)/F:16,1,2,3,5,4,13,6,11,10,12,15,9,14,8,7,21,22,17,23,18,19,24,20,25,26/E:(21,22)/CRV:26.6/rA:38nCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;d15;;;s8s14;s10;s12;;s9s16;s11;d18d19s23s25;s1;s2;s3;s4;s5;s13;s16;s16;s16;s21;s22;s23;/rC:4.3484,2.5014,0;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;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;-3.2472,.871,0;6.9485,3.0016,0;-1.5182,1.8762,0;-2.3827,1.3736,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-3.2457,.371,0;
Duplicates	ChEBI188126
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188126.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188126.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188126.sdf