CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184349 (99084)

Formula C₁₅H₁₀O₉S

MW 366.3

InChIKey NTLSJCCPWSJISD-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 2.8392

PSA 162.88

MR 86.2098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.02558

PM7_Total_Energy_ev -4810.97448

PM7_Electronic_Energy_ev -31999.40554

PM7_Dipole_Debye 1.10687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 331.24

PM7_COSMO_Volue_cubic_ang 359.19

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -5.3565

PM7_Electronigativity_ev 5.3565

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 3.5391750647588505

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)O)O

Canonical_SMILES Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)OS(=O)(=O)O

InChI 1/C15H10O9S/c16-9-2-1-7(3-10(9)17)13-6-12(19)15-11(18)4-8(5-14(15)23-13)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)/f/h20H

InChI_3D 1S/C15H10O9S/c16-9-2-1-7(3-10(9)17)13-6-12(19)15-11(18)4-8(5-14(15)23-13)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)

AuxInfo 1/1/N:1,2,3,5,4,13,6,11,9,10,12,15,14,8,7,20,21,22,16,17,18,23,19,24,25/E:(20,21,22)/F:1,2,3,5,4,13,6,11,9,10,12,15,14,8,7,20,21,22,16,23,17,18,19,24,25/E:(21,22)/CRV:25.6/rA:35nCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;d15;;;s8s14;s9;s10;s12;;s11;d17d18s23s24;s1;s2;s3;s4;s5;s13;s20;s21;s22;s23;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-3.2472,.871,0;-1.5182,1.8762,0;-2.3827,1.3736,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-3.2457,.371,0;

Duplicates ChEBI184349

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184349.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184349.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184349.sdf

Formula	C₁₅H₁₀O₉S
MW	366.3
InChIKey	NTLSJCCPWSJISD-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	2.8392
PSA	162.88
MR	86.2098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.02558
PM7_Total_Energy_ev	-4810.97448
PM7_Electronic_Energy_ev	-31999.40554
PM7_Dipole_Debye	1.10687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	331.24
PM7_COSMO_Volue_cubic_ang	359.19
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-5.3565
PM7_Electronigativity_ev	5.3565
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	3.5391750647588505
OPENEYE_Name	[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)O)O
Canonical_SMILES	Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)OS(=O)(=O)O
InChI	1/C15H10O9S/c16-9-2-1-7(3-10(9)17)13-6-12(19)15-11(18)4-8(5-14(15)23-13)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)/f/h20H
InChI_3D	1S/C15H10O9S/c16-9-2-1-7(3-10(9)17)13-6-12(19)15-11(18)4-8(5-14(15)23-13)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)
AuxInfo	1/1/N:1,2,3,5,4,13,6,11,9,10,12,15,14,8,7,20,21,22,16,17,18,23,19,24,25/E:(20,21,22)/F:1,2,3,5,4,13,6,11,9,10,12,15,14,8,7,20,21,22,16,23,17,18,19,24,25/E:(21,22)/CRV:25.6/rA:35nCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;d15;;;s8s14;s9;s10;s12;;s11;d17d18s23s24;s1;s2;s3;s4;s5;s13;s20;s21;s22;s23;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-3.2472,.871,0;-1.5182,1.8762,0;-2.3827,1.3736,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-3.2457,.371,0;
Duplicates	ChEBI184349
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184349.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184349.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184349.sdf