CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193391 (106734)

Formula C₁₅H₁₀O₈S

MW 350.3

InChIKey HTMJERMSXPRBSC-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 3.1336

PSA 142.65

MR 84.1868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.45755

PM7_Total_Energy_ev -4515.25742

PM7_Electronic_Energy_ev -29759.9271

PM7_Dipole_Debye 5.92506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 323.07

PM7_COSMO_Volue_cubic_ang 351.93

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 3.4602690615835776

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

SMILES c1cc(cc(c1)OS(=O)(=O)O)c2cc(=O)c3cc(c(cc3o2)O)O

Canonical_SMILES Oc1cc2c(=O)cc(oc2cc1O)c1cccc(c1)OS(=O)(=O)O

InChI 1/C15H10O8S/c16-11-6-14(22-15-7-13(18)12(17)5-10(11)15)8-2-1-3-9(4-8)23-24(19,20)21/h1-7,17-18H,(H,19,20,21)/f/h19H

InChI_3D 1S/C15H10O8S/c16-11-6-14(22-15-7-13(18)12(17)5-10(11)15)8-2-1-3-9(4-8)23-24(19,20)21/h1-7,17-18H,(H,19,20,21)

AuxInfo 1/1/N:1,2,3,4,5,13,6,7,10,8,15,11,12,14,9,16,20,21,17,18,22,19,23,24/E:(19,20,21)/F:1,2,3,4,5,13,6,7,10,8,15,11,12,14,9,16,20,21,22,17,18,19,23,24/E:(20,21)/CRV:24.6/rA:34nCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6s8;d3s4;s5;s6d11;;s7d13;s8s13;d15;;;s9s14;s11;s12;;s10;d17d18s22s23;s1;s2;s3;s4;s5;s6;s13;s20;s21;s22;/rC:5.2134,3.0032,0;4.3484,2.5014,0;6.0835,2.4998,0;5.2147,.998,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0885,1.4947,0;;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5999,-1.5032,0;7.9705,1.984,0;8.969,.2511,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3362,1.6168,0;7.6033,.6183,0;8.4698,1.1176,0;5.2131,3.5032,0;3.9156,2.7518,0;6.516,2.7507,0;5.2128,.498,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-.8646,-1.0013,0;-1.2998,1.2518,0;9.3367,2.1168,0;

Duplicates ChEBI193391

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193391.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193391.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193391.sdf

Formula	C₁₅H₁₀O₈S
MW	350.3
InChIKey	HTMJERMSXPRBSC-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	3.1336
PSA	142.65
MR	84.1868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.45755
PM7_Total_Energy_ev	-4515.25742
PM7_Electronic_Energy_ev	-29759.9271
PM7_Dipole_Debye	5.92506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	323.07
PM7_COSMO_Volue_cubic_ang	351.93
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	3.4602690615835776
OPENEYE_Name	[3-(6,7-dihydroxy-4-oxo-chromen-2-yl)phenyl] hydrogen sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)O)c2cc(=O)c3cc(c(cc3o2)O)O
Canonical_SMILES	Oc1cc2c(=O)cc(oc2cc1O)c1cccc(c1)OS(=O)(=O)O
InChI	1/C15H10O8S/c16-11-6-14(22-15-7-13(18)12(17)5-10(11)15)8-2-1-3-9(4-8)23-24(19,20)21/h1-7,17-18H,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H10O8S/c16-11-6-14(22-15-7-13(18)12(17)5-10(11)15)8-2-1-3-9(4-8)23-24(19,20)21/h1-7,17-18H,(H,19,20,21)
AuxInfo	1/1/N:1,2,3,4,5,13,6,7,10,8,15,11,12,14,9,16,20,21,17,18,22,19,23,24/E:(19,20,21)/F:1,2,3,4,5,13,6,7,10,8,15,11,12,14,9,16,20,21,22,17,18,19,23,24/E:(20,21)/CRV:24.6/rA:34nCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6s8;d3s4;s5;s6d11;;s7d13;s8s13;d15;;;s9s14;s11;s12;;s10;d17d18s22s23;s1;s2;s3;s4;s5;s6;s13;s20;s21;s22;/rC:5.2134,3.0032,0;4.3484,2.5014,0;6.0835,2.4998,0;5.2147,.998,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0885,1.4947,0;;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5999,-1.5032,0;7.9705,1.984,0;8.969,.2511,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3362,1.6168,0;7.6033,.6183,0;8.4698,1.1176,0;5.2131,3.5032,0;3.9156,2.7518,0;6.516,2.7507,0;5.2128,.498,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-.8646,-1.0013,0;-1.2998,1.2518,0;9.3367,2.1168,0;
Duplicates	ChEBI193391
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193391.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193391.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193391.sdf