CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13215 (10944)

Formula C₂₀H₁₀Br₄O₁₀S₂

MW 794.03

InChIKey OHTXTCNTQJFRIG-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.39

logP 7.2651

PSA 192.26

MR 139.187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.12289

PM7_Total_Energy_ev -6786.28891

PM7_Electronic_Energy_ev -59360.69032

PM7_Dipole_Debye 8.25439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.099

PM7_LUMO_Energy_ev -2.061

PM7_COSMO_Area_square_ang 463.31

PM7_COSMO_Volue_cubic_ang 588.4

PM7_Electron_Affinity_ev 2.061

PM7_Ionization_Energy_ev 10.099

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -6.08

PM7_Electronigativity_ev 6.08

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 4.598954963921374

OPENEYE_Name 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfo-phenyl)-3-oxo-isobenzofuran-1-yl]benzenesulfonic acid

SMILES c1cc(c(cc1C2(c3c(c(c(c(c3Br)Br)Br)Br)C(=O)O2)c4ccc(c(c4)S(=O)(=O)O)O)S(=O)(=O)O)O

Canonical_SMILES Brc1c(Br)c(Br)c2c(c1Br)C(=O)OC2(c1ccc(c(c1)S(=O)(=O)O)O)c1ccc(c(c1)S(=O)(=O)O)O

InChI 1/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/f/h28,31H

InChI_3D 1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,11,12,13,14,7,10,15,16,17,18,19,20,33,34,35,36,27,28,21,22,23,29,24,25,30,26,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)(28,29,30,31,32,33)(35,36)/gE:(1,2)/F:1,2,3,4,5,6,8,9,11,12,13,14,7,10,15,16,17,18,19,20,33,34,35,36,27,28,21,29,22,23,30,24,25,26,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)(28,31)(29,30,32,33)(35,36)/CRV:35.6,36.6/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOSSBrBrBrBrHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;d7;s3;s4;s5d11;s6d12;s7;s10;d15;d16s17;s7;s8s9s10;d19;;;;;s19s20;s11;s12;;;s13d22d23s29;s14d24d25s30;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s27;s28;s29;s30;/rC:2.5689,3.7254,0;4.2108,3.1919,0;2.1662,4.6408,0;5.0746,3.6957,0;.9826,3.0222,0;5.0806,1.6905,0;1.736,-.0013,0;1.9822,2.9156,0;4.2093,2.1918,0;1.736,1.0058,0;1.1666,4.7474,0;5.9459,3.1943,0;.5698,3.9386,0;5.9533,2.1892,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;-.3185,5.0391,0;-.5306,3.0503,0;7.3188,2.5573,0;6.3213,.8237,0;3.2858,.5022,0;.764,5.6628,0;6.8097,3.6982,0;-1.4189,4.1507,0;7.6868,1.1918,0;-.4246,4.0447,0;6.8201,1.6905,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;3.066,3.6724,0;3.7774,3.4412,0;2.4613,5.0444,0;5.0732,4.1957,0;.6893,2.6173,0;5.0799,1.1905,0;1.0597,6.0659,0;6.8075,4.1982,0;-1.6216,4.6078,0;8.1195,1.4424,0;

Duplicates DB13215

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13215.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13215.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13215.sdf

Formula	C₂₀H₁₀Br₄O₁₀S₂
MW	794.03
InChIKey	OHTXTCNTQJFRIG-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.39
logP	7.2651
PSA	192.26
MR	139.187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.12289
PM7_Total_Energy_ev	-6786.28891
PM7_Electronic_Energy_ev	-59360.69032
PM7_Dipole_Debye	8.25439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.099
PM7_LUMO_Energy_ev	-2.061
PM7_COSMO_Area_square_ang	463.31
PM7_COSMO_Volue_cubic_ang	588.4
PM7_Electron_Affinity_ev	2.061
PM7_Ionization_Energy_ev	10.099
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-6.08
PM7_Electronigativity_ev	6.08
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	4.598954963921374
OPENEYE_Name	2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfo-phenyl)-3-oxo-isobenzofuran-1-yl]benzenesulfonic acid
SMILES	c1cc(c(cc1C2(c3c(c(c(c(c3Br)Br)Br)Br)C(=O)O2)c4ccc(c(c4)S(=O)(=O)O)O)S(=O)(=O)O)O
Canonical_SMILES	Brc1c(Br)c(Br)c2c(c1Br)C(=O)OC2(c1ccc(c(c1)S(=O)(=O)O)O)c1ccc(c(c1)S(=O)(=O)O)O
InChI	1/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/f/h28,31H
InChI_3D	1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,11,12,13,14,7,10,15,16,17,18,19,20,33,34,35,36,27,28,21,22,23,29,24,25,30,26,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)(28,29,30,31,32,33)(35,36)/gE:(1,2)/F:1,2,3,4,5,6,8,9,11,12,13,14,7,10,15,16,17,18,19,20,33,34,35,36,27,28,21,29,22,23,30,24,25,26,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)(28,31)(29,30,32,33)(35,36)/CRV:35.6,36.6/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOSSBrBrBrBrHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;d7;s3;s4;s5d11;s6d12;s7;s10;d15;d16s17;s7;s8s9s10;d19;;;;;s19s20;s11;s12;;;s13d22d23s29;s14d24d25s30;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s27;s28;s29;s30;/rC:2.5689,3.7254,0;4.2108,3.1919,0;2.1662,4.6408,0;5.0746,3.6957,0;.9826,3.0222,0;5.0806,1.6905,0;1.736,-.0013,0;1.9822,2.9156,0;4.2093,2.1918,0;1.736,1.0058,0;1.1666,4.7474,0;5.9459,3.1943,0;.5698,3.9386,0;5.9533,2.1892,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;-.3185,5.0391,0;-.5306,3.0503,0;7.3188,2.5573,0;6.3213,.8237,0;3.2858,.5022,0;.764,5.6628,0;6.8097,3.6982,0;-1.4189,4.1507,0;7.6868,1.1918,0;-.4246,4.0447,0;6.8201,1.6905,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;3.066,3.6724,0;3.7774,3.4412,0;2.4613,5.0444,0;5.0732,4.1957,0;.6893,2.6173,0;5.0799,1.1905,0;1.0597,6.0659,0;6.8075,4.1982,0;-1.6216,4.6078,0;8.1195,1.4424,0;
Duplicates	DB13215
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13215.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13215.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13215.sdf