CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189787 (103930)

Formula C₁₆H₁₂O₁₁S

MW 412.32

InChIKey ZZGGTOGGQXZBDV-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 -366.31823

PM7_Total_Energy_ev -5550.54266

PM7_Electronic_Energy_ev -40089.10511

PM7_Dipole_Debye 2.19324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.566

PM7_COSMO_Area_square_ang 358.48

PM7_COSMO_Volue_cubic_ang 402.22

PM7_Electron_Affinity_ev 1.566

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.771078143712575

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

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

Canonical_SMILES COc1c(cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)OS(=O)(=O)O

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

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

AuxInfo 1/1/N:16,1,2,3,4,5,8,9,7,10,6,14,11,15,13,12,21,22,17,23,24,18,19,25,26,20,27,28/E:(22,23,24)/F:16,1,2,3,4,5,8,9,7,10,6,14,11,15,13,12,21,22,17,23,24,25,18,19,26,20,27,28/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;s15;;s12s16;s10;d18d19s25s27;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;-.8639,-1.5013,0;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;4.3408,-.5059,0;-1.5242,3.8761,0;-.8653,-.5013,0;-1.5182,1.8762,0;-1.5212,2.8762,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;4.3394,-1.0059,0;-1.0919,4.1274,0;

Duplicates ChEBI189787

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189787.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189787.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189787.sdf

Formula	C₁₆H₁₂O₁₁S
MW	412.32
InChIKey	ZZGGTOGGQXZBDV-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	-366.31823
PM7_Total_Energy_ev	-5550.54266
PM7_Electronic_Energy_ev	-40089.10511
PM7_Dipole_Debye	2.19324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.566
PM7_COSMO_Area_square_ang	358.48
PM7_COSMO_Volue_cubic_ang	402.22
PM7_Electron_Affinity_ev	1.566
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.771078143712575
OPENEYE_Name	[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OS(=O)(=O)O)O)O)O
Canonical_SMILES	COc1c(cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)OS(=O)(=O)O
InChI	1/C16H12O11S/c1-25-16-10(27-28(22,23)24)5-9-11(13(16)20)12(19)14(21)15(26-9)6-2-3-7(17)8(18)4-6/h2-5,17-18,20-21H,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C16H12O11S/c1-25-16-10(27-28(22,23)24)5-9-11(13(16)20)12(19)14(21)15(26-9)6-2-3-7(17)8(18)4-6/h2-5,17-18,20-21H,1H3,(H,22,23,24)
AuxInfo	1/1/N:16,1,2,3,4,5,8,9,7,10,6,14,11,15,13,12,21,22,17,23,24,18,19,25,26,20,27,28/E:(22,23,24)/F:16,1,2,3,4,5,8,9,7,10,6,14,11,15,13,12,21,22,17,23,24,25,18,19,26,20,27,28/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;s15;;s12s16;s10;d18d19s25s27;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;-.8639,-1.5013,0;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;4.3408,-.5059,0;-1.5242,3.8761,0;-.8653,-.5013,0;-1.5182,1.8762,0;-1.5212,2.8762,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;4.3394,-1.0059,0;-1.0919,4.1274,0;
Duplicates	ChEBI189787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189787.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189787.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189787.sdf