CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13911_m3 (11688)

Formula C₂₀H₂Br₄Cl₄O₅

MW 783.66

InChIKey RIVZUHBWXRGVOG-BFOGBMAQNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 37

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.34

logP 9.6322

PSA 87.74

MR 144.364

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.84186

PM7_Total_Energy_ev -5918.48659

PM7_Electronic_Energy_ev -48374.49544

PM7_Dipole_Debye 11.19691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.227

PM7_LUMO_Energy_ev 3.09

PM7_COSMO_Area_square_ang 450.81

PM7_COSMO_Volue_cubic_ang 570.03

PM7_Electron_Affinity_ev -3.09

PM7_Ionization_Energy_ev 3.227

PM7_Energy_Gap_ev 6.317

PM7_Global_Hardness_ev 3.1585

PM7_Global_Softness_ev 0.3166059838530948

PM7_Chemical_Potential_ev -0.0685

PM7_Electronigativity_ev 0.0685

PM7_Back_Donation_Energy_ev -0.789625

PM7_Electrophilicity_ev 0.0007427972138673421

OPENEYE_Name 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxo-xanthen-9-yl)benzoate

SMILES c1c2c(c(c(c1Br)[O-])Br)oc-3c(c(=O)c(cc3c2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-])Br)Br

Canonical_SMILES Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)O)c1c2cc(Br)c(=O)c(c2oc2c1cc(Br)c(c2Br)O)Br

InChI 1/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-2/fC20H2Br4Cl4O5/h29h/q-2

InChI_3D 1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)

AuxInfo 1/1/N:1,13,2,15,11,17,14,3,4,12,18,7,8,9,10,5,19,6,16,20,30,32,31,33,26,27,28,29,21,23,22,24,25/E:(31,32)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCCCO-O-OOOClClClClBrBrBrBrHH/rB:d1;;d3;;s2;s3;s4;d7;d8s9;s1d5;s5d6;;s2s3;s13d14;s15;d13;d16;s17s18;s4;s5;s20;d19;d20;s6s16;s7;s8;s9;s10;s11;s12;s17;s18;s1;s13;/rC:.8679,.5079,0;1.7358,0,0;2.5965,2.2567,0;1.7277,2.7519,0;0,-1.0057,0;1.7371,-1.0057,0;3.4627,2.7565,0;1.725,3.7571,0;3.46,3.7617,0;2.5912,4.2671,0;;.8679,-1.5033,0;4.3415,.5094,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.8637,2.2483,0;-.8653,-1.507,0;.8679,1.2483,0;6.0813,-1.5062,0;-.0043,2.7447,0;2.6038,-1.5046,0;4.3293,2.2576,0;.8562,4.2522,0;4.3262,4.2615,0;2.5885,5.2671,0;-.8675,.4975,0;.8676,-2.5033,0;6.0818,.5022,0;4.3412,-2.5068,0;.8679,1.0079,0;4.3406,1.0094,0;

Duplicates DB13911_m3

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13911_m3.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13911_m3.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13911_m3.sdf

Formula	C₂₀H₂Br₄Cl₄O₅
MW	783.66
InChIKey	RIVZUHBWXRGVOG-BFOGBMAQNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	37
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.34
logP	9.6322
PSA	87.74
MR	144.364
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.84186
PM7_Total_Energy_ev	-5918.48659
PM7_Electronic_Energy_ev	-48374.49544
PM7_Dipole_Debye	11.19691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.227
PM7_LUMO_Energy_ev	3.09
PM7_COSMO_Area_square_ang	450.81
PM7_COSMO_Volue_cubic_ang	570.03
PM7_Electron_Affinity_ev	-3.09
PM7_Ionization_Energy_ev	3.227
PM7_Energy_Gap_ev	6.317
PM7_Global_Hardness_ev	3.1585
PM7_Global_Softness_ev	0.3166059838530948
PM7_Chemical_Potential_ev	-0.0685
PM7_Electronigativity_ev	0.0685
PM7_Back_Donation_Energy_ev	-0.789625
PM7_Electrophilicity_ev	0.0007427972138673421
OPENEYE_Name	2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxo-xanthen-9-yl)benzoate
SMILES	c1c2c(c(c(c1Br)[O-])Br)oc-3c(c(=O)c(cc3c2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-])Br)Br
Canonical_SMILES	Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)O)c1c2cc(Br)c(=O)c(c2oc2c1cc(Br)c(c2Br)O)Br
InChI	1/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-2/fC20H2Br4Cl4O5/h29h/q-2
InChI_3D	1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)
AuxInfo	1/1/N:1,13,2,15,11,17,14,3,4,12,18,7,8,9,10,5,19,6,16,20,30,32,31,33,26,27,28,29,21,23,22,24,25/E:(31,32)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCCCO-O-OOOClClClClBrBrBrBrHH/rB:d1;;d3;;s2;s3;s4;d7;d8s9;s1d5;s5d6;;s2s3;s13d14;s15;d13;d16;s17s18;s4;s5;s20;d19;d20;s6s16;s7;s8;s9;s10;s11;s12;s17;s18;s1;s13;/rC:.8679,.5079,0;1.7358,0,0;2.5965,2.2567,0;1.7277,2.7519,0;0,-1.0057,0;1.7371,-1.0057,0;3.4627,2.7565,0;1.725,3.7571,0;3.46,3.7617,0;2.5912,4.2671,0;;.8679,-1.5033,0;4.3415,.5094,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.8637,2.2483,0;-.8653,-1.507,0;.8679,1.2483,0;6.0813,-1.5062,0;-.0043,2.7447,0;2.6038,-1.5046,0;4.3293,2.2576,0;.8562,4.2522,0;4.3262,4.2615,0;2.5885,5.2671,0;-.8675,.4975,0;.8676,-2.5033,0;6.0818,.5022,0;4.3412,-2.5068,0;.8679,1.0079,0;4.3406,1.0094,0;
Duplicates	DB13911_m3
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13911_m3.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13911_m3.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13911_m3.sdf