CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34413 (10933)

Formula C₁₂H₅Cl₅O

MW 342.44

InChIKey BFEKLMSBXGRXSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

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 1

XLogP3 0

XLogP 6.02

logP 6.3262

PSA 20.23

MR 78.951

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.22864

PM7_Total_Energy_ev -3171.15617

PM7_Electronic_Energy_ev -18943.44473

PM7_Dipole_Debye 3.69401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 282.17

PM7_COSMO_Volue_cubic_ang 328.26

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -5.5545

PM7_Electronigativity_ev 5.5545

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 3.608898145981986

OPENEYE_Name 3-chloro-4-(2,3,4,6-tetrachlorophenyl)phenol

SMILES c1cc(cc(c1c2c(cc(c(c2Cl)Cl)Cl)Cl)Cl)O

Canonical_SMILES Oc1ccc(c(c1)Cl)c1c(Cl)cc(c(c1Cl)Cl)Cl

InChI 1/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H

InChI_3D 1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H

AuxInfo 1/0/N:2,1,3,4,7,5,8,9,10,6,12,11,14,15,16,18,17,13/rA:23nCCCCCCCCCCCCOClClClClClHHHHH/rB:d1;;;s1;s5;s2d3;s3d5;d4s6;s4;d6;d10s11;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-3.47,1.9925,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;0,2.0104,0;-2.6003,1.4988,0;-3.4744,2.9977,0;-1.7394,3.0053,0;-2.6091,3.5092,0;1.7328,-.0038,0;0,3.0104,0;-2.5959,.4988,0;-4.3441,3.4913,0;-.8741,3.5066,0;-2.6135,4.5092,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.9015,1.74,0;2.1662,.2456,0;

Duplicates ChEBI34413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34413.sdf

Formula	C₁₂H₅Cl₅O
MW	342.44
InChIKey	BFEKLMSBXGRXSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
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	1
XLogP3	0
XLogP	6.02
logP	6.3262
PSA	20.23
MR	78.951
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.22864
PM7_Total_Energy_ev	-3171.15617
PM7_Electronic_Energy_ev	-18943.44473
PM7_Dipole_Debye	3.69401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	282.17
PM7_COSMO_Volue_cubic_ang	328.26
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-5.5545
PM7_Electronigativity_ev	5.5545
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	3.608898145981986
OPENEYE_Name	3-chloro-4-(2,3,4,6-tetrachlorophenyl)phenol
SMILES	c1cc(cc(c1c2c(cc(c(c2Cl)Cl)Cl)Cl)Cl)O
Canonical_SMILES	Oc1ccc(c(c1)Cl)c1c(Cl)cc(c(c1Cl)Cl)Cl
InChI	1/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H
InChI_3D	1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H
AuxInfo	1/0/N:2,1,3,4,7,5,8,9,10,6,12,11,14,15,16,18,17,13/rA:23nCCCCCCCCCCCCOClClClClClHHHHH/rB:d1;;;s1;s5;s2d3;s3d5;d4s6;s4;d6;d10s11;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-3.47,1.9925,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;0,2.0104,0;-2.6003,1.4988,0;-3.4744,2.9977,0;-1.7394,3.0053,0;-2.6091,3.5092,0;1.7328,-.0038,0;0,3.0104,0;-2.5959,.4988,0;-4.3441,3.4913,0;-.8741,3.5066,0;-2.6135,4.5092,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.9015,1.74,0;2.1662,.2456,0;
Duplicates	ChEBI34413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34413.sdf