CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34415 (10934)

Formula C₁₂H₃Cl₇O

MW 411.33

InChIKey RPXRFGDJHIVRSM-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 -47.18866

PM7_Total_Energy_ev -3677.81463

PM7_Electronic_Energy_ev -22805.18309

PM7_Dipole_Debye 1.75917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.076

PM7_LUMO_Energy_ev -1.566

PM7_COSMO_Area_square_ang 314.51

PM7_COSMO_Volue_cubic_ang 370.09

PM7_Electron_Affinity_ev 1.566

PM7_Ionization_Energy_ev 10.076

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -5.821

PM7_Electronigativity_ev 5.821

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 3.9816734430082255

OPENEYE_Name 2,3,5,6-tetrachloro-4-(2,4,5-trichlorophenyl)phenol

SMILES c1c(c(cc(c1Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)O)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(cc1c1c(Cl)c(Cl)c(c(c1Cl)Cl)O)Cl

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

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

AuxInfo 1/0/N:1,2,3,7,6,8,4,9,10,11,12,5,15,14,16,17,18,19,20,13/E:(8,9)(10,11)(16,17)(18,19)/rA:23nCCCCCCCCCCCCOClClClClClClClHHH/rB:;d1;s3;;s1;d2s3;s2d6;d4;s4;d5s9;s5d10;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;s13;/rC:-.8675,.4975,0;.8675,1.5027,0;;0,-1,0;.0001,-3.0052,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.8653,-1.5013,0;.8698,-1.5039,0;-.8697,-2.5013,0;.8743,-2.509,0;-.0043,-4.0051,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7306,-1,0;1.7351,-1.0026,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3012,1.7514,0;.4276,-4.2571,0;

Duplicates ChEBI34415

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34415.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34415.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34415.sdf

Formula	C₁₂H₃Cl₇O
MW	411.33
InChIKey	RPXRFGDJHIVRSM-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	-47.18866
PM7_Total_Energy_ev	-3677.81463
PM7_Electronic_Energy_ev	-22805.18309
PM7_Dipole_Debye	1.75917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.076
PM7_LUMO_Energy_ev	-1.566
PM7_COSMO_Area_square_ang	314.51
PM7_COSMO_Volue_cubic_ang	370.09
PM7_Electron_Affinity_ev	1.566
PM7_Ionization_Energy_ev	10.076
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-5.821
PM7_Electronigativity_ev	5.821
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	3.9816734430082255
OPENEYE_Name	2,3,5,6-tetrachloro-4-(2,4,5-trichlorophenyl)phenol
SMILES	c1c(c(cc(c1Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)O)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(cc1c1c(Cl)c(Cl)c(c(c1Cl)Cl)O)Cl
InChI	1/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H
InChI_3D	1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H
AuxInfo	1/0/N:1,2,3,7,6,8,4,9,10,11,12,5,15,14,16,17,18,19,20,13/E:(8,9)(10,11)(16,17)(18,19)/rA:23nCCCCCCCCCCCCOClClClClClClClHHH/rB:;d1;s3;;s1;d2s3;s2d6;d4;s4;d5s9;s5d10;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;s13;/rC:-.8675,.4975,0;.8675,1.5027,0;;0,-1,0;.0001,-3.0052,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.8653,-1.5013,0;.8698,-1.5039,0;-.8697,-2.5013,0;.8743,-2.509,0;-.0043,-4.0051,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7306,-1,0;1.7351,-1.0026,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3012,1.7514,0;.4276,-4.2571,0;
Duplicates	ChEBI34415
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34415.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34415.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34415.sdf