CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40863 (12951)

Formula C₁₄H₈O₇S

MW 320.27

InChIKey JKYKXTRKURYNGW-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 2.2007

PSA 137.35

MR 73.6538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.0941

PM7_Total_Energy_ev -4070.82478

PM7_Electronic_Energy_ev -26474.57443

PM7_Dipole_Debye 8.28795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.08

PM7_LUMO_Energy_ev -2.453

PM7_COSMO_Area_square_ang 278.29

PM7_COSMO_Volue_cubic_ang 306.94

PM7_Electron_Affinity_ev 2.453

PM7_Ionization_Energy_ev 10.08

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -6.2665

PM7_Electronigativity_ev 6.2665

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 5.148685230103579

OPENEYE_Name 3,4-dihydroxy-9,10-dioxo-anthracene-2-sulfonic acid

SMILES c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)O

Canonical_SMILES O=C1c2ccccc2C(=O)c2c1cc(c(c2O)O)S(=O)(=O)O

InChI 1/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)/f/h19H

InChI_3D 1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,9,13,14,11,10,15,16,20,19,17,18,21,22/E:(19,20,21)/F:1,2,3,4,5,6,7,8,12,9,13,14,11,10,15,16,20,19,21,17,18,22/E:(20,21)/CRV:22.6/rA:30nCCCCCCCCCCCCCCOOOOOOOSHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;d9;s10;s5d11;s6s8;s7s9;d13;d14;;;s10;s11;;s12d17d18s21;s1;s2;s3;s4;s5;s19;s20;s21;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3422,-.5013,0;5.2158,.0003,0;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;2.5985,2.5123,0;2.6028,-1.4989,0;5.5823,2.3742,0;6.5812,.6415,0;4.3412,-1.5013,0;6.0813,-.5006,0;6.9481,2.0073,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;4.7739,-1.7517,0;6.0808,-1.0006,0;6.9484,2.5073,0;

Duplicates ChEBI40863

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40863.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40863.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40863.sdf

Formula	C₁₄H₈O₇S
MW	320.27
InChIKey	JKYKXTRKURYNGW-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	2.2007
PSA	137.35
MR	73.6538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.0941
PM7_Total_Energy_ev	-4070.82478
PM7_Electronic_Energy_ev	-26474.57443
PM7_Dipole_Debye	8.28795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.08
PM7_LUMO_Energy_ev	-2.453
PM7_COSMO_Area_square_ang	278.29
PM7_COSMO_Volue_cubic_ang	306.94
PM7_Electron_Affinity_ev	2.453
PM7_Ionization_Energy_ev	10.08
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-6.2665
PM7_Electronigativity_ev	6.2665
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	5.148685230103579
OPENEYE_Name	3,4-dihydroxy-9,10-dioxo-anthracene-2-sulfonic acid
SMILES	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)O
Canonical_SMILES	O=C1c2ccccc2C(=O)c2c1cc(c(c2O)O)S(=O)(=O)O
InChI	1/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)/f/h19H
InChI_3D	1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,9,13,14,11,10,15,16,20,19,17,18,21,22/E:(19,20,21)/F:1,2,3,4,5,6,7,8,12,9,13,14,11,10,15,16,20,19,21,17,18,22/E:(20,21)/CRV:22.6/rA:30nCCCCCCCCCCCCCCOOOOOOOSHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;d9;s10;s5d11;s6s8;s7s9;d13;d14;;;s10;s11;;s12d17d18s21;s1;s2;s3;s4;s5;s19;s20;s21;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3422,-.5013,0;5.2158,.0003,0;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;2.5985,2.5123,0;2.6028,-1.4989,0;5.5823,2.3742,0;6.5812,.6415,0;4.3412,-1.5013,0;6.0813,-.5006,0;6.9481,2.0073,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;4.7739,-1.7517,0;6.0808,-1.0006,0;6.9484,2.5073,0;
Duplicates	ChEBI40863
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40863.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40863.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40863.sdf