CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193490 (106822)

Formula C₁₆H₁₂O₁₁S

MW 412.32

InChIKey QOBBVPZWFXTPBO-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.55

logP 2.5534

PSA 192.34

MR 94.7248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.91802

PM7_Total_Energy_ev -5550.41302

PM7_Electronic_Energy_ev -40125.45039

PM7_Dipole_Debye 6.32672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -1.624

PM7_COSMO_Area_square_ang 357.54

PM7_COSMO_Volue_cubic_ang 397.03

PM7_Electron_Affinity_ev 1.624

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -5.4605

PM7_Electronigativity_ev 5.4605

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 3.8859716212693862

OPENEYE_Name [2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-methoxy-4-oxo-chromen-7-yl] hydrogen sulfate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)OS(=O)(=O)O)OC)O)O

Canonical_SMILES COc1c(oc2c(c1=O)c(O)c(c(c2)OS(=O)(=O)O)O)c1ccc(c(c1)O)O

InChI 1/C16H12O11S/c1-25-16-14(21)11-9(5-10(12(19)13(11)20)27-28(22,23)24)26-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-20H,1H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C16H12O11S/c1-25-16-14(21)11-9(5-10(12(19)13(11)20)27-28(22,23)24)26-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-20H,1H3,(H,22,23,24)

AuxInfo 1/1/N:16,1,2,3,4,5,8,9,7,10,6,12,11,14,13,15,21,22,24,23,17,18,19,25,27,20,26,28/E:(22,23,24)/F:16,1,2,3,4,5,8,9,7,10,6,12,11,14,13,15,21,22,24,23,17,25,18,19,27,20,26,28/E:(23,24)/CRV:28.6/rA:40nCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;d14;;;s7s13;s8;s9;s11;s12;;s10;s15s16;d18d19s25s26;s1;s2;s3;s4;s16;s16;s16;s21;s22;s23;s24;s25;/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;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;2.5998,-1.5032,0;-.5212,2.8791,0;-2.5212,2.8732,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8653,-.5013,0;-1.5242,3.8761,0;-1.5182,1.8762,0;4.3408,-.5059,0;-1.5212,2.8762,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.8646,-1.0013,0;-1.0919,4.1274,0;

Duplicates ChEBI193490

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193490.sdf

Formula	C₁₆H₁₂O₁₁S
MW	412.32
InChIKey	QOBBVPZWFXTPBO-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.55
logP	2.5534
PSA	192.34
MR	94.7248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.91802
PM7_Total_Energy_ev	-5550.41302
PM7_Electronic_Energy_ev	-40125.45039
PM7_Dipole_Debye	6.32672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-1.624
PM7_COSMO_Area_square_ang	357.54
PM7_COSMO_Volue_cubic_ang	397.03
PM7_Electron_Affinity_ev	1.624
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-5.4605
PM7_Electronigativity_ev	5.4605
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	3.8859716212693862
OPENEYE_Name	[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-methoxy-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)OS(=O)(=O)O)OC)O)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c(c(c2)OS(=O)(=O)O)O)c1ccc(c(c1)O)O
InChI	1/C16H12O11S/c1-25-16-14(21)11-9(5-10(12(19)13(11)20)27-28(22,23)24)26-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-20H,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C16H12O11S/c1-25-16-14(21)11-9(5-10(12(19)13(11)20)27-28(22,23)24)26-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-20H,1H3,(H,22,23,24)
AuxInfo	1/1/N:16,1,2,3,4,5,8,9,7,10,6,12,11,14,13,15,21,22,24,23,17,18,19,25,27,20,26,28/E:(22,23,24)/F:16,1,2,3,4,5,8,9,7,10,6,12,11,14,13,15,21,22,24,23,17,25,18,19,27,20,26,28/E:(23,24)/CRV:28.6/rA:40nCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;d14;;;s7s13;s8;s9;s11;s12;;s10;s15s16;d18d19s25s26;s1;s2;s3;s4;s16;s16;s16;s21;s22;s23;s24;s25;/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;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;2.5998,-1.5032,0;-.5212,2.8791,0;-2.5212,2.8732,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8653,-.5013,0;-1.5242,3.8761,0;-1.5182,1.8762,0;4.3408,-.5059,0;-1.5212,2.8762,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.8646,-1.0013,0;-1.0919,4.1274,0;
Duplicates	ChEBI193490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193490.sdf