CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186471 (100999)

Formula C₁₅H₁₀O₁₉S₄

MW 622.47

InChIKey OMQGPSILOWIPLU-KXSYXOISNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 19

HB_Donor 5

HB_Acceptor 14

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP -5.23

logP 4.2152

PSA 338.36

MR 118.826

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -700.92767

PM7_Total_Energy_ev -8293.81968

PM7_Electronic_Energy_ev -69789.81998

PM7_Dipole_Debye 8.37471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev -1.907

PM7_COSMO_Area_square_ang 441.05

PM7_COSMO_Volue_cubic_ang 536.61

PM7_Electron_Affinity_ev 1.907

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -5.9605

PM7_Electronigativity_ev 5.9605

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 4.382331349451092

OPENEYE_Name [2-(3,4-disulfooxyphenyl)-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)OS(=O)(=O)O)OS(=O)(=O)O

Canonical_SMILES Oc1cc(cc2c1c(=O)c(c(o2)c1ccc(c(c1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI 1/C15H10O19S4/c16-8-4-7(31-35(18,19)20)5-11-12(8)13(17)15(34-38(27,28)29)14(30-11)6-1-2-9(32-36(21,22)23)10(3-6)33-37(24,25)26/h1-5,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/f/h18,21,24,27H

InChI_3D 1S/C15H10O19S4/c16-8-4-7(31-35(18,19)20)5-11-12(8)13(17)15(34-38(27,28)29)14(30-11)6-1-2-9(32-36(21,22)23)10(3-6)33-37(24,25)26/h1-5,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)

AuxInfo 1/1/N:1,2,3,5,4,6,11,12,9,10,8,7,14,13,15,26,16,21,22,29,17,18,27,19,20,28,23,24,30,25,33,31,32,34,37,35,36,38/E:(18,19,20)(21,22,23)(24,25,26)(27,28,29)/F:1,2,3,5,4,6,11,12,9,10,8,7,14,13,15,26,16,29,21,22,27,17,18,28,19,20,30,23,24,25,33,31,32,34,37,35,36,38/E:(19,20)(22,23)(25,26)(28,29)/CRV:35.6,36.6,37.6,38.6/rA:48nCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSSSSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;;;;;;;s8s13;s12;;;;;s9;s10;s11;s15;d17d18s27s31;d19d20s28s32;d21d22s29s33;d23d24s30s34;s1;s2;s3;s4;s5;s26;s27;s28;s29;s30;/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;6.5952,4.3759,0;8.5952,4.38,0;6.6024,-.3808,0;8.6024,-.3826,0;-1.8801,.509,0;-2.8853,2.2381,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;.8675,-1.4978,0;7.5931,5.3779,0;7.6015,-1.3817,0;-3.2472,.871,0;4.9839,-2.8826,0;7.5972,3.3779,0;7.6033,.6183,0;-1.5182,1.8762,0;4.9893,-.8827,0;7.5952,4.3779,0;7.6024,-.3817,0;-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;1.3004,-1.748,0;7.1596,5.627,0;7.1683,-1.6313,0;-3.2457,.371,0;4.5503,-3.1315,0;

Duplicates ChEBI186471

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186471.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186471.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186471.sdf

Formula	C₁₅H₁₀O₁₉S₄
MW	622.47
InChIKey	OMQGPSILOWIPLU-KXSYXOISNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	19
HB_Donor	5
HB_Acceptor	14
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	-5.23
logP	4.2152
PSA	338.36
MR	118.826
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-700.92767
PM7_Total_Energy_ev	-8293.81968
PM7_Electronic_Energy_ev	-69789.81998
PM7_Dipole_Debye	8.37471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	-1.907
PM7_COSMO_Area_square_ang	441.05
PM7_COSMO_Volue_cubic_ang	536.61
PM7_Electron_Affinity_ev	1.907
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-5.9605
PM7_Electronigativity_ev	5.9605
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	4.382331349451092
OPENEYE_Name	[2-(3,4-disulfooxyphenyl)-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)OS(=O)(=O)O)OS(=O)(=O)O
Canonical_SMILES	Oc1cc(cc2c1c(=O)c(c(o2)c1ccc(c(c1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI	1/C15H10O19S4/c16-8-4-7(31-35(18,19)20)5-11-12(8)13(17)15(34-38(27,28)29)14(30-11)6-1-2-9(32-36(21,22)23)10(3-6)33-37(24,25)26/h1-5,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/f/h18,21,24,27H
InChI_3D	1S/C15H10O19S4/c16-8-4-7(31-35(18,19)20)5-11-12(8)13(17)15(34-38(27,28)29)14(30-11)6-1-2-9(32-36(21,22)23)10(3-6)33-37(24,25)26/h1-5,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)
AuxInfo	1/1/N:1,2,3,5,4,6,11,12,9,10,8,7,14,13,15,26,16,21,22,29,17,18,27,19,20,28,23,24,30,25,33,31,32,34,37,35,36,38/E:(18,19,20)(21,22,23)(24,25,26)(27,28,29)/F:1,2,3,5,4,6,11,12,9,10,8,7,14,13,15,26,16,29,21,22,27,17,18,28,19,20,30,23,24,25,33,31,32,34,37,35,36,38/E:(19,20)(22,23)(25,26)(28,29)/CRV:35.6,36.6,37.6,38.6/rA:48nCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSSSSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;;;;;;;s8s13;s12;;;;;s9;s10;s11;s15;d17d18s27s31;d19d20s28s32;d21d22s29s33;d23d24s30s34;s1;s2;s3;s4;s5;s26;s27;s28;s29;s30;/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;6.5952,4.3759,0;8.5952,4.38,0;6.6024,-.3808,0;8.6024,-.3826,0;-1.8801,.509,0;-2.8853,2.2381,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;.8675,-1.4978,0;7.5931,5.3779,0;7.6015,-1.3817,0;-3.2472,.871,0;4.9839,-2.8826,0;7.5972,3.3779,0;7.6033,.6183,0;-1.5182,1.8762,0;4.9893,-.8827,0;7.5952,4.3779,0;7.6024,-.3817,0;-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;1.3004,-1.748,0;7.1596,5.627,0;7.1683,-1.6313,0;-3.2457,.371,0;4.5503,-3.1315,0;
Duplicates	ChEBI186471
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186471.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186471.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186471.sdf