CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193313_m2 (2535803)

Formula C₁₄H₇O₆S

MW 303.27

InChIKey PAMDWDSSKCYOML-WEOOBPJVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 2.4951

PSA 117.12

MR 71.6308

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.6271

PM7_Total_Energy_ev -3764.42739

PM7_Electronic_Energy_ev -23614.11578

PM7_Dipole_Debye 18.25648

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.419

PM7_LUMO_Energy_ev 0.553

PM7_COSMO_Area_square_ang 271.46

PM7_COSMO_Volue_cubic_ang 298.56

PM7_Electron_Affinity_ev -0.553

PM7_Ionization_Energy_ev 6.419

PM7_Energy_Gap_ev 6.972

PM7_Global_Hardness_ev 3.486

PM7_Global_Softness_ev 0.2868617326448652

PM7_Chemical_Potential_ev -2.933

PM7_Electronigativity_ev 2.933

PM7_Back_Donation_Energy_ev -0.8715

PM7_Electrophilicity_ev 1.2338624497991968

OPENEYE_Name 4-hydroxy-9,10-dioxo-anthracene-2-sulfonate

SMILES c1ccc2c(c1)C(=O)c3cc(cc(c3C2=O)O)S(=O)(=O)[O-]

Canonical_SMILES Oc1cc(cc2c1C(=O)c1ccccc1C2=O)S(=O)(=O)O

InChI 1/C14H8O6S/c15-11-6-7(21(18,19)20)5-10-12(11)14(17)9-4-2-1-3-8(9)13(10)16/h1-6,15H,(H,18,19,20)/p-1/fC14H7O6S/q-1

InChI_3D 1S/C14H8O6S/c15-11-6-7(21(18,19)20)5-10-12(11)14(17)9-4-2-1-3-8(9)13(10)16/h1-6,15H,(H,18,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,12,7,8,9,11,10,13,14,20,16,17,15,18,19,21/E:(18,19,20)/F:m/E:m/CRV:21.6/rA:28nCCCCCCCCCCCCCCO-OOOOOSHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s9;s6d10;s5d6;s7s9;s8s10;;d13;d14;;;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s20;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;6.9481,2.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;5.5823,2.3742,0;6.5812,.6415,0;4.3412,-1.5013,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;5.6486,-.2501,0;4.7739,-1.7517,0;

Duplicates CHEMBL5193313_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193313_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193313_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193313_m2.sdf

Formula	C₁₄H₇O₆S
MW	303.27
InChIKey	PAMDWDSSKCYOML-WEOOBPJVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	2.4951
PSA	117.12
MR	71.6308
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.6271
PM7_Total_Energy_ev	-3764.42739
PM7_Electronic_Energy_ev	-23614.11578
PM7_Dipole_Debye	18.25648
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.419
PM7_LUMO_Energy_ev	0.553
PM7_COSMO_Area_square_ang	271.46
PM7_COSMO_Volue_cubic_ang	298.56
PM7_Electron_Affinity_ev	-0.553
PM7_Ionization_Energy_ev	6.419
PM7_Energy_Gap_ev	6.972
PM7_Global_Hardness_ev	3.486
PM7_Global_Softness_ev	0.2868617326448652
PM7_Chemical_Potential_ev	-2.933
PM7_Electronigativity_ev	2.933
PM7_Back_Donation_Energy_ev	-0.8715
PM7_Electrophilicity_ev	1.2338624497991968
OPENEYE_Name	4-hydroxy-9,10-dioxo-anthracene-2-sulfonate
SMILES	c1ccc2c(c1)C(=O)c3cc(cc(c3C2=O)O)S(=O)(=O)[O-]
Canonical_SMILES	Oc1cc(cc2c1C(=O)c1ccccc1C2=O)S(=O)(=O)O
InChI	1/C14H8O6S/c15-11-6-7(21(18,19)20)5-10-12(11)14(17)9-4-2-1-3-8(9)13(10)16/h1-6,15H,(H,18,19,20)/p-1/fC14H7O6S/q-1
InChI_3D	1S/C14H8O6S/c15-11-6-7(21(18,19)20)5-10-12(11)14(17)9-4-2-1-3-8(9)13(10)16/h1-6,15H,(H,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,12,7,8,9,11,10,13,14,20,16,17,15,18,19,21/E:(18,19,20)/F:m/E:m/CRV:21.6/rA:28nCCCCCCCCCCCCCCO-OOOOOSHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s9;s6d10;s5d6;s7s9;s8s10;;d13;d14;;;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s20;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;6.9481,2.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;5.5823,2.3742,0;6.5812,.6415,0;4.3412,-1.5013,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;5.6486,-.2501,0;4.7739,-1.7517,0;
Duplicates	CHEMBL5193313_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193313_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193313_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193313_m2.sdf