CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198598 (2541524)

Formula C₂₁H₁₄O₆S

MW 394.4

InChIKey WPYXBDKRZLNIPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.0245

PSA 117.12

MR 102.325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.68958

PM7_Total_Energy_ev -4716.0897

PM7_Electronic_Energy_ev -35497.42877

PM7_Dipole_Debye 3.43074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -1.98

PM7_COSMO_Area_square_ang 366.96

PM7_COSMO_Volue_cubic_ang 416.85

PM7_Electron_Affinity_ev 1.98

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -5.6675

PM7_Electronigativity_ev 5.6675

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 4.355329661016949

OPENEYE_Name 1,2-dihydroxy-3-(3-methylsulfonylphenyl)anthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)c4cccc(c4)S(=O)(=O)C

Canonical_SMILES Oc1c(O)c(cc2c1C(=O)c1c(C2=O)cccc1)c1cccc(c1)S(=O)(=O)C

InChI 1/C21H14O6S/c1-28(26,27)12-6-4-5-11(9-12)15-10-16-17(21(25)20(15)24)19(23)14-8-3-2-7-13(14)18(16)22/h2-10,24-25H,1H3

InChI_3D 1S/C21H14O6S/c1-28(26,27)12-6-4-5-11(9-12)15-10-16-17(21(25)20(15)24)19(23)14-8-3-2-7-13(14)18(16)22/h2-10,24-25H,1H3

AuxInfo 1/0/N:21,1,2,3,4,7,5,6,9,8,10,18,12,13,11,14,15,19,20,16,17,22,23,26,27,24,25,28/E:(26,27)/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s4d9;d8s10;d5;d6s12;s8;d14;s11;s15d16;d7s9;s12s14;s13s15;;d19;d20;;;s16;s17;s18s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s26;s27;/rC:;0,1.0056,0;7.8163,-.4998,0;6.9486,-.0027,0;.8679,-.4978,0;.8679,1.5134,0;7.8168,-1.505,0;4.3422,-.5013,0;6.0818,-1.5058,0;6.0813,-.5006,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3415,1.5149,0;6.9495,-2.0131,0;2.6038,-.4989,0;2.6012,1.5123,0;6.9504,-4.0131,0;2.6028,-1.4989,0;2.5985,2.5123,0;7.95,-3.0126,0;5.95,-3.0135,0;6.0817,1.5078,0;4.3398,2.5149,0;6.95,-3.0131,0;-.4327,-.2506,0;-.4337,1.2543,0;8.2489,-.2489,0;6.9484,.4973,0;.8677,-.9978,0;.8679,2.0134,0;8.2506,-1.7535,0;4.3417,-1.0013,0;5.6482,-1.7547,0;7.4504,-4.0128,0;6.4504,-4.0133,0;6.9507,-4.5131,0;6.0821,2.0078,0;3.9063,2.7641,0;

Duplicates CHEMBL5198598

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198598.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198598.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198598.sdf

Formula	C₂₁H₁₄O₆S
MW	394.4
InChIKey	WPYXBDKRZLNIPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.0245
PSA	117.12
MR	102.325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.68958
PM7_Total_Energy_ev	-4716.0897
PM7_Electronic_Energy_ev	-35497.42877
PM7_Dipole_Debye	3.43074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-1.98
PM7_COSMO_Area_square_ang	366.96
PM7_COSMO_Volue_cubic_ang	416.85
PM7_Electron_Affinity_ev	1.98
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-5.6675
PM7_Electronigativity_ev	5.6675
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	4.355329661016949
OPENEYE_Name	1,2-dihydroxy-3-(3-methylsulfonylphenyl)anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)c4cccc(c4)S(=O)(=O)C
Canonical_SMILES	Oc1c(O)c(cc2c1C(=O)c1c(C2=O)cccc1)c1cccc(c1)S(=O)(=O)C
InChI	1/C21H14O6S/c1-28(26,27)12-6-4-5-11(9-12)15-10-16-17(21(25)20(15)24)19(23)14-8-3-2-7-13(14)18(16)22/h2-10,24-25H,1H3
InChI_3D	1S/C21H14O6S/c1-28(26,27)12-6-4-5-11(9-12)15-10-16-17(21(25)20(15)24)19(23)14-8-3-2-7-13(14)18(16)22/h2-10,24-25H,1H3
AuxInfo	1/0/N:21,1,2,3,4,7,5,6,9,8,10,18,12,13,11,14,15,19,20,16,17,22,23,26,27,24,25,28/E:(26,27)/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s4d9;d8s10;d5;d6s12;s8;d14;s11;s15d16;d7s9;s12s14;s13s15;;d19;d20;;;s16;s17;s18s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s26;s27;/rC:;0,1.0056,0;7.8163,-.4998,0;6.9486,-.0027,0;.8679,-.4978,0;.8679,1.5134,0;7.8168,-1.505,0;4.3422,-.5013,0;6.0818,-1.5058,0;6.0813,-.5006,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3415,1.5149,0;6.9495,-2.0131,0;2.6038,-.4989,0;2.6012,1.5123,0;6.9504,-4.0131,0;2.6028,-1.4989,0;2.5985,2.5123,0;7.95,-3.0126,0;5.95,-3.0135,0;6.0817,1.5078,0;4.3398,2.5149,0;6.95,-3.0131,0;-.4327,-.2506,0;-.4337,1.2543,0;8.2489,-.2489,0;6.9484,.4973,0;.8677,-.9978,0;.8679,2.0134,0;8.2506,-1.7535,0;4.3417,-1.0013,0;5.6482,-1.7547,0;7.4504,-4.0128,0;6.4504,-4.0133,0;6.9507,-4.5131,0;6.0821,2.0078,0;3.9063,2.7641,0;
Duplicates	CHEMBL5198598
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198598.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198598.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198598.sdf