CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34194 (10749)

Formula C₁₂H₃Cl₇O

MW 411.33

InChIKey NMAGXCAAKZMNOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 20

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 7.25

logP 7.633

PSA 20.23

MR 88.971

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.09957

PM7_Total_Energy_ev -3677.70746

PM7_Electronic_Energy_ev -22558.52768

PM7_Dipole_Debye 2.89637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.098

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 319.21

PM7_COSMO_Volue_cubic_ang 368.79

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 10.098

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -5.788

PM7_Electronigativity_ev 5.788

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 3.8864204176334107

OPENEYE_Name 2,3,6-trichloro-4-(2,3,4,5-tetrachlorophenyl)phenol

SMILES c1c(c(c(c(c1Cl)O)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl

Canonical_SMILES Clc1cc(c(c(c1O)Cl)Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl

InChI 1/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

InChI_3D 1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

AuxInfo 1/0/N:2,1,4,3,7,6,9,8,11,12,10,5,15,14,17,16,19,20,18,13/rA:23nCCCCCCCCCCCCOClClClClClClClHHH/rB:;d1;d2s3;;s1d5;s2;s3;s4;s5d8;d7;d9s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;s13;/rC:;-2.6003,.4937,0;-.8675,.4975,0;-1.7328,-.0038,0;.8675,1.5027,0;.8675,.4975,0;-3.4678,-.0038,0;-.8675,1.5027,0;-1.7328,-1.009,0;0,2.0104,0;-3.4678,-1.009,0;-2.6003,-1.5167,0;1.735,2.0001,0;1.7328,-.0038,0;-4.3331,.4975,0;-1.735,2.0001,0;-.8653,-1.5064,0;0,3.0104,0;-4.3353,-1.5064,0;-2.6003,-2.5167,0;0,-.5,0;-2.6003,.9937,0;1.7365,2.5001,0;

Duplicates ChEBI34194

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34194.sdf

Formula	C₁₂H₃Cl₇O
MW	411.33
InChIKey	NMAGXCAAKZMNOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	20
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	7.25
logP	7.633
PSA	20.23
MR	88.971
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.09957
PM7_Total_Energy_ev	-3677.70746
PM7_Electronic_Energy_ev	-22558.52768
PM7_Dipole_Debye	2.89637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.098
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	319.21
PM7_COSMO_Volue_cubic_ang	368.79
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	10.098
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-5.788
PM7_Electronigativity_ev	5.788
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	3.8864204176334107
OPENEYE_Name	2,3,6-trichloro-4-(2,3,4,5-tetrachlorophenyl)phenol
SMILES	c1c(c(c(c(c1Cl)O)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1cc(c(c(c1O)Cl)Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl
InChI	1/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H
InChI_3D	1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H
AuxInfo	1/0/N:2,1,4,3,7,6,9,8,11,12,10,5,15,14,17,16,19,20,18,13/rA:23nCCCCCCCCCCCCOClClClClClClClHHH/rB:;d1;d2s3;;s1d5;s2;s3;s4;s5d8;d7;d9s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;s13;/rC:;-2.6003,.4937,0;-.8675,.4975,0;-1.7328,-.0038,0;.8675,1.5027,0;.8675,.4975,0;-3.4678,-.0038,0;-.8675,1.5027,0;-1.7328,-1.009,0;0,2.0104,0;-3.4678,-1.009,0;-2.6003,-1.5167,0;1.735,2.0001,0;1.7328,-.0038,0;-4.3331,.4975,0;-1.735,2.0001,0;-.8653,-1.5064,0;0,3.0104,0;-4.3353,-1.5064,0;-2.6003,-2.5167,0;0,-.5,0;-2.6003,.9937,0;1.7365,2.5001,0;
Duplicates	ChEBI34194
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34194.sdf