CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00756 (850)

Formula C₁₃H₆Cl₆O₂

MW 406.91

InChIKey ACGUYXCXAPNIKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 6.609

PSA 40.46

MR 90.001

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.30671

PM7_Total_Energy_ev -3869.64131

PM7_Electronic_Energy_ev -25365.03088

PM7_Dipole_Debye 3.19493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 320.1

PM7_COSMO_Volue_cubic_ang 377.01

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.4195

PM7_Electronigativity_ev 5.4195

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 3.4550029702387954

OPENEYE_Name 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxy-phenyl)methyl]phenol

SMILES c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl

Canonical_SMILES Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl

InChI 1/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

InChI_3D 1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

AuxInfo 1/0/N:13,1,2,3,4,9,10,7,8,11,12,5,6,18,19,16,17,20,21,14,15/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:27nCCCCCCCCCCCCCOOClClClClClClHHHHHH/rB:;;;d3;d4;d1s5;d2s6;s1;s2;s3d9;s4d10;s3s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;s13;s13;s14;s15;/rC:-.8675,.4975,0;4.3375,3.5028,0;.8675,1.5027,0;2.6025,2.4976,0;.8675,.4975,0;2.6025,3.5028,0;;3.47,4.0003,0;-.8675,1.5027,0;4.3375,2.4976,0;0,2.0104,0;3.47,1.9899,0;1.735,2.0001,0;1.7328,-.0038,0;1.7372,4.004,0;0,-1,0;3.47,5.0003,0;-1.735,2.0001,0;5.205,2.0001,0;0,3.0104,0;3.47,.9899,0;-1.3001,.2469,0;4.7701,3.7534,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;1.3038,3.7547,0;

Duplicates DB00756

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00756.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00756.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00756.sdf

Formula	C₁₃H₆Cl₆O₂
MW	406.91
InChIKey	ACGUYXCXAPNIKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	6.609
PSA	40.46
MR	90.001
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.30671
PM7_Total_Energy_ev	-3869.64131
PM7_Electronic_Energy_ev	-25365.03088
PM7_Dipole_Debye	3.19493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	320.1
PM7_COSMO_Volue_cubic_ang	377.01
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.4195
PM7_Electronigativity_ev	5.4195
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	3.4550029702387954
OPENEYE_Name	3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxy-phenyl)methyl]phenol
SMILES	c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl
Canonical_SMILES	Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl
InChI	1/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
InChI_3D	1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
AuxInfo	1/0/N:13,1,2,3,4,9,10,7,8,11,12,5,6,18,19,16,17,20,21,14,15/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:27nCCCCCCCCCCCCCOOClClClClClClHHHHHH/rB:;;;d3;d4;d1s5;d2s6;s1;s2;s3d9;s4d10;s3s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;s13;s13;s14;s15;/rC:-.8675,.4975,0;4.3375,3.5028,0;.8675,1.5027,0;2.6025,2.4976,0;.8675,.4975,0;2.6025,3.5028,0;;3.47,4.0003,0;-.8675,1.5027,0;4.3375,2.4976,0;0,2.0104,0;3.47,1.9899,0;1.735,2.0001,0;1.7328,-.0038,0;1.7372,4.004,0;0,-1,0;3.47,5.0003,0;-1.735,2.0001,0;5.205,2.0001,0;0,3.0104,0;3.47,.9899,0;-1.3001,.2469,0;4.7701,3.7534,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;1.3038,3.7547,0;
Duplicates	DB00756
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00756.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00756.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00756.sdf