CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188021 (102381)

Formula C₁₇H₁₄O₁₁S

MW 426.35

InChIKey AYBWPCJLKMIOED-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.8

logP 2.8564

PSA 181.34

MR 99.1938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.14596

PM7_Total_Energy_ev -5699.95982

PM7_Electronic_Energy_ev -42725.08158

PM7_Dipole_Debye 2.22375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -1.403

PM7_COSMO_Area_square_ang 375.96

PM7_COSMO_Volue_cubic_ang 425.58

PM7_Electron_Affinity_ev 1.403

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -5.2325

PM7_Electronigativity_ev 5.2325

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 3.574756006006006

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

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

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

InChI 1/C17H14O11S/c1-25-16-11(28-29(22,23)24)6-10-12(13(16)20)14(21)17(26-2)15(27-10)7-3-4-8(18)9(19)5-7/h3-6,18-20H,1-2H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C17H14O11S/c1-25-16-11(28-29(22,23)24)6-10-12(13(16)20)14(21)17(26-2)15(27-10)7-3-4-8(18)9(19)5-7/h3-6,18-20H,1-2H3,(H,22,23,24)

AuxInfo 1/1/N:16,17,1,2,3,4,5,8,9,7,10,6,11,14,13,12,15,22,23,24,18,19,20,25,26,28,21,27,29/E:(22,23,24)/F:16,17,1,2,3,4,5,8,9,7,10,6,11,14,13,12,15,22,23,24,18,25,19,20,26,28,21,27,29/E:(23,24)/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;d14;;;s7s13;s8;s9;s11;;s12s16;s10;s15s17;d19d20s25s27;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;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;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;-1.5242,3.8761,0;-.8653,-.5013,0;-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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;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;-1.0919,4.1274,0;

Duplicates ChEBI188021

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188021.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188021.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188021.sdf

Formula	C₁₇H₁₄O₁₁S
MW	426.35
InChIKey	AYBWPCJLKMIOED-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.8
logP	2.8564
PSA	181.34
MR	99.1938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.14596
PM7_Total_Energy_ev	-5699.95982
PM7_Electronic_Energy_ev	-42725.08158
PM7_Dipole_Debye	2.22375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-1.403
PM7_COSMO_Area_square_ang	375.96
PM7_COSMO_Volue_cubic_ang	425.58
PM7_Electron_Affinity_ev	1.403
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-5.2325
PM7_Electronigativity_ev	5.2325
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	3.574756006006006
OPENEYE_Name	[2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6-dimethoxy-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OS(=O)(=O)O)OC)O)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c(c(c2)OS(=O)(=O)O)OC)c1ccc(c(c1)O)O
InChI	1/C17H14O11S/c1-25-16-11(28-29(22,23)24)6-10-12(13(16)20)14(21)17(26-2)15(27-10)7-3-4-8(18)9(19)5-7/h3-6,18-20H,1-2H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C17H14O11S/c1-25-16-11(28-29(22,23)24)6-10-12(13(16)20)14(21)17(26-2)15(27-10)7-3-4-8(18)9(19)5-7/h3-6,18-20H,1-2H3,(H,22,23,24)
AuxInfo	1/1/N:16,17,1,2,3,4,5,8,9,7,10,6,11,14,13,12,15,22,23,24,18,19,20,25,26,28,21,27,29/E:(22,23,24)/F:16,17,1,2,3,4,5,8,9,7,10,6,11,14,13,12,15,22,23,24,18,25,19,20,26,28,21,27,29/E:(23,24)/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;d14;;;s7s13;s8;s9;s11;;s12s16;s10;s15s17;d19d20s25s27;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;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;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;-1.5242,3.8761,0;-.8653,-.5013,0;-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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;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;-1.0919,4.1274,0;
Duplicates	ChEBI188021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188021.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188021.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188021.sdf