CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187546 (101962)

Formula C₁₅H₁₀O₁₃S₂

MW 462.36

InChIKey WFXOPUUONQJQRD-ARKZRILENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.97

logP 3.1016

PSA 234.86

MR 98.4306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.94696

PM7_Total_Energy_ev -6168.50274

PM7_Electronic_Energy_ev -45487.1263

PM7_Dipole_Debye 5.13735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -1.797

PM7_COSMO_Area_square_ang 378.43

PM7_COSMO_Volue_cubic_ang 421.6

PM7_Electron_Affinity_ev 1.797

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -5.6195

PM7_Electronigativity_ev 5.6195

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 4.130644898626553

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)OS(=O)(=O)O)O)O

Canonical_SMILES Oc1ccc(cc1O)c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)O)O)OS(=O)(=O)O

InChI 1/C15H10O13S2/c16-8-2-1-6(3-9(8)17)14-15(28-30(23,24)25)13(19)12-10(18)4-7(5-11(12)26-14)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/f/h20,23H

InChI_3D 1S/C15H10O13S2/c16-8-2-1-6(3-9(8)17)14-15(28-30(23,24)25)13(19)12-10(18)4-7(5-11(12)26-14)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)

AuxInfo 1/1/N:1,2,3,5,4,6,11,9,10,12,8,7,14,13,15,22,23,24,16,17,18,25,19,20,26,21,27,28,29,30/E:(20,21,22)(23,24,25)/F:1,2,3,5,4,6,11,9,10,12,8,7,14,13,15,22,23,24,16,25,17,18,26,19,20,21,27,28,29,30/E:(21,22)(24,25)/CRV:29.6,30.6/rA:40nCCCCCCCCCCCCCCCOOOOOOOOOOOOOSSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;;;s8s13;s9;s10;s12;;;s11;s15;d17d18s25s27;d19d20s26s28;s1;s2;s3;s4;s5;s22;s23;s24;s25;s26;/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;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-3.2472,.871,0;4.9839,-2.8826,0;-1.5182,1.8762,0;4.9893,-.8827,0;-2.3827,1.3736,0;4.9866,-1.8826,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-3.2457,.371,0;4.5503,-3.1315,0;

Duplicates ChEBI187546

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187546.sdf

Formula	C₁₅H₁₀O₁₃S₂
MW	462.36
InChIKey	WFXOPUUONQJQRD-ARKZRILENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.97
logP	3.1016
PSA	234.86
MR	98.4306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.94696
PM7_Total_Energy_ev	-6168.50274
PM7_Electronic_Energy_ev	-45487.1263
PM7_Dipole_Debye	5.13735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-1.797
PM7_COSMO_Area_square_ang	378.43
PM7_COSMO_Volue_cubic_ang	421.6
PM7_Electron_Affinity_ev	1.797
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-5.6195
PM7_Electronigativity_ev	5.6195
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	4.130644898626553
OPENEYE_Name	[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-sulfooxy-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)OS(=O)(=O)O)O)O
Canonical_SMILES	Oc1ccc(cc1O)c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)O)O)OS(=O)(=O)O
InChI	1/C15H10O13S2/c16-8-2-1-6(3-9(8)17)14-15(28-30(23,24)25)13(19)12-10(18)4-7(5-11(12)26-14)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/f/h20,23H
InChI_3D	1S/C15H10O13S2/c16-8-2-1-6(3-9(8)17)14-15(28-30(23,24)25)13(19)12-10(18)4-7(5-11(12)26-14)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
AuxInfo	1/1/N:1,2,3,5,4,6,11,9,10,12,8,7,14,13,15,22,23,24,16,17,18,25,19,20,26,21,27,28,29,30/E:(20,21,22)(23,24,25)/F:1,2,3,5,4,6,11,9,10,12,8,7,14,13,15,22,23,24,16,25,17,18,26,19,20,21,27,28,29,30/E:(21,22)(24,25)/CRV:29.6,30.6/rA:40nCCCCCCCCCCCCCCCOOOOOOOOOOOOOSSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;;;s8s13;s9;s10;s12;;;s11;s15;d17d18s25s27;d19d20s26s28;s1;s2;s3;s4;s5;s22;s23;s24;s25;s26;/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;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-3.2472,.871,0;4.9839,-2.8826,0;-1.5182,1.8762,0;4.9893,-.8827,0;-2.3827,1.3736,0;4.9866,-1.8826,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-3.2457,.371,0;4.5503,-3.1315,0;
Duplicates	ChEBI187546
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187546.sdf