CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17642 (6520)

Formula C₆HCl₅O

MW 266.34

InChIKey IZUPBVBPLAPZRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.6592

PSA 20.23

MR 53.515

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.43001

PM7_Total_Energy_ev -2379.83644

PM7_Electronic_Energy_ev -10956.36428

PM7_Dipole_Debye 1.6502

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.004

PM7_LUMO_Energy_ev -1.666

PM7_COSMO_Area_square_ang 212.98

PM7_COSMO_Volue_cubic_ang 227.41

PM7_Electron_Affinity_ev 1.666

PM7_Ionization_Energy_ev 10.004

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -5.835

PM7_Electronigativity_ev 5.835

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 4.083380307028064

OPENEYE_Name 2,3,4,5,6-pentachlorophenol

SMILES c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O

Canonical_SMILES Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl

InChI 1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

InChI_3D 1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

AuxInfo 1/0/N:6,4,5,2,3,1,12,10,11,8,9,7/E:(2,3)(4,5)(8,9)(10,11)/rA:13nCCCCCCOClClClClClH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.433,-1.25,0;

Duplicates ChEBI17642;ChEBI32263_m1;ChEBI58217

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17642.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17642.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17642.sdf

Formula	C₆HCl₅O
MW	266.34
InChIKey	IZUPBVBPLAPZRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.6592
PSA	20.23
MR	53.515
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.43001
PM7_Total_Energy_ev	-2379.83644
PM7_Electronic_Energy_ev	-10956.36428
PM7_Dipole_Debye	1.6502
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.004
PM7_LUMO_Energy_ev	-1.666
PM7_COSMO_Area_square_ang	212.98
PM7_COSMO_Volue_cubic_ang	227.41
PM7_Electron_Affinity_ev	1.666
PM7_Ionization_Energy_ev	10.004
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-5.835
PM7_Electronigativity_ev	5.835
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	4.083380307028064
OPENEYE_Name	2,3,4,5,6-pentachlorophenol
SMILES	c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O
Canonical_SMILES	Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl
InChI	1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChI_3D	1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
AuxInfo	1/0/N:6,4,5,2,3,1,12,10,11,8,9,7/E:(2,3)(4,5)(8,9)(10,11)/rA:13nCCCCCCOClClClClClH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.433,-1.25,0;
Duplicates	ChEBI17642;ChEBI32263_m1;ChEBI58217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17642.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17642.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17642.sdf