CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184194 (98921)

Formula C₁₅H₁₀O₇S

MW 334.3

InChIKey AHSWYPMNYZGLSD-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 3.428

PSA 122.42

MR 82.1638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.79266

PM7_Total_Energy_ev -4220.17429

PM7_Electronic_Energy_ev -27524.38711

PM7_Dipole_Debye 4.03397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 314.34

PM7_COSMO_Volue_cubic_ang 340.75

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -5.463

PM7_Electronigativity_ev 5.463

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 3.5061523731203006

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

SMILES c1cc(cc(c1)OS(=O)(=O)O)c2cc(=O)c3ccc(cc3o2)O

Canonical_SMILES Oc1ccc2c(c1)oc(cc2=O)c1cccc(c1)OS(=O)(=O)O

InChI 1/C15H10O7S/c16-10-4-5-12-13(17)8-14(21-15(12)7-10)9-2-1-3-11(6-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)/f/h18H

InChI_3D 1S/C15H10O7S/c16-10-4-5-12-13(17)8-14(21-15(12)7-10)9-2-1-3-11(6-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)

AuxInfo 1/1/N:1,2,4,5,3,6,7,13,8,12,11,9,15,14,10,20,16,17,18,21,19,22,23/E:(18,19,20)/F:1,2,4,5,3,6,7,13,8,12,11,9,15,14,10,20,16,21,17,18,19,22,23/E:(19,20)/CRV:23.6/rA:33nCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;s7d9;d4s6;s5d7;;s8d13;s9s13;d15;;;s10s14;s12;;s11;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s13;s20;s21;/rC:5.2134,3.0032,0;4.3484,2.5014,0;.868,-.4978,0;6.0835,2.4998,0;;5.2147,.998,0;.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;-.8675,1.5031,0;9.3363,1.6168,0;7.6033,.6183,0;8.4698,1.1176,0;5.2131,3.5032,0;3.9156,2.7518,0;.8677,-.9978,0;6.516,2.7507,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.2998,1.2518,0;9.3367,2.1168,0;

Duplicates ChEBI184194

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184194.sdf

Formula	C₁₅H₁₀O₇S
MW	334.3
InChIKey	AHSWYPMNYZGLSD-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	3.428
PSA	122.42
MR	82.1638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.79266
PM7_Total_Energy_ev	-4220.17429
PM7_Electronic_Energy_ev	-27524.38711
PM7_Dipole_Debye	4.03397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	314.34
PM7_COSMO_Volue_cubic_ang	340.75
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-5.463
PM7_Electronigativity_ev	5.463
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	3.5061523731203006
OPENEYE_Name	[3-(7-hydroxy-4-oxo-chromen-2-yl)phenyl] hydrogen sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)O)c2cc(=O)c3ccc(cc3o2)O
Canonical_SMILES	Oc1ccc2c(c1)oc(cc2=O)c1cccc(c1)OS(=O)(=O)O
InChI	1/C15H10O7S/c16-10-4-5-12-13(17)8-14(21-15(12)7-10)9-2-1-3-11(6-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)/f/h18H
InChI_3D	1S/C15H10O7S/c16-10-4-5-12-13(17)8-14(21-15(12)7-10)9-2-1-3-11(6-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)
AuxInfo	1/1/N:1,2,4,5,3,6,7,13,8,12,11,9,15,14,10,20,16,17,18,21,19,22,23/E:(18,19,20)/F:1,2,4,5,3,6,7,13,8,12,11,9,15,14,10,20,16,21,17,18,19,22,23/E:(19,20)/CRV:23.6/rA:33nCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;s7d9;d4s6;s5d7;;s8d13;s9s13;d15;;;s10s14;s12;;s11;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s13;s20;s21;/rC:5.2134,3.0032,0;4.3484,2.5014,0;.868,-.4978,0;6.0835,2.4998,0;;5.2147,.998,0;.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;-.8675,1.5031,0;9.3363,1.6168,0;7.6033,.6183,0;8.4698,1.1176,0;5.2131,3.5032,0;3.9156,2.7518,0;.8677,-.9978,0;6.516,2.7507,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.2998,1.2518,0;9.3367,2.1168,0;
Duplicates	ChEBI184194
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184194.sdf