CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1905 (421)

Formula C₁₀H₈O₆S

MW 256.23

InChIKey FUYLLJCBCKRIAL-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 2.3638

PSA 102.19

MR 59.6708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.70937

PM7_Total_Energy_ev -3284.13827

PM7_Electronic_Energy_ev -18470.43398

PM7_Dipole_Debye 6.33274

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 245.47

PM7_COSMO_Volue_cubic_ang 256.96

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -5.512

PM7_Electronigativity_ev 5.512

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 3.56430595964336

OPENEYE_Name (4-methyl-2-oxo-chromen-7-yl) hydrogen sulfate

SMILES c1cc(cc2c1c(cc(=O)o2)C)OS(=O)(=O)O

Canonical_SMILES O=c1cc(C)c2c(o1)cc(cc2)OS(=O)(=O)O

InChI 1/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)

AuxInfo 1/1/N:10,2,1,7,3,8,6,4,5,9,11,12,13,15,14,16,17/E:(12,13,14)/F:10,2,1,7,3,8,6,4,5,9,11,15,12,13,14,16,17/E:(13,14)/CRV:17.6/rA:25nCCCCCCCCCCOOOOOOSHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;s8;d9;;;s5s9;;s6;d12d13s15s16;s1;s2;s3;s7;s10;s10;s10;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3446,1.5014,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;-3.2472,.871,0;-1.5182,1.8762,0;-2.3827,1.3736,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-3.2457,.371,0;

Duplicates ChEBI1905

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1905.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1905.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1905.sdf

Formula	C₁₀H₈O₆S
MW	256.23
InChIKey	FUYLLJCBCKRIAL-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	2.3638
PSA	102.19
MR	59.6708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.70937
PM7_Total_Energy_ev	-3284.13827
PM7_Electronic_Energy_ev	-18470.43398
PM7_Dipole_Debye	6.33274
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	245.47
PM7_COSMO_Volue_cubic_ang	256.96
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-5.512
PM7_Electronigativity_ev	5.512
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	3.56430595964336
OPENEYE_Name	(4-methyl-2-oxo-chromen-7-yl) hydrogen sulfate
SMILES	c1cc(cc2c1c(cc(=O)o2)C)OS(=O)(=O)O
Canonical_SMILES	O=c1cc(C)c2c(o1)cc(cc2)OS(=O)(=O)O
InChI	1/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
AuxInfo	1/1/N:10,2,1,7,3,8,6,4,5,9,11,12,13,15,14,16,17/E:(12,13,14)/F:10,2,1,7,3,8,6,4,5,9,11,15,12,13,14,16,17/E:(13,14)/CRV:17.6/rA:25nCCCCCCCCCCOOOOOOSHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;s8;d9;;;s5s9;;s6;d12d13s15s16;s1;s2;s3;s7;s10;s10;s10;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3446,1.5014,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;-3.2472,.871,0;-1.5182,1.8762,0;-2.3827,1.3736,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-3.2457,.371,0;
Duplicates	ChEBI1905
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1905.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1905.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1905.sdf