CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46743_s0 (13678)

Formula C₁₄H₁₁Cl₅O₂

MW 388.5

InChIKey GSABQSGIWIDCHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.5783

PSA 40.46

MR 88.5506

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.34333

PM7_Total_Energy_ev -3792.36037

PM7_Electronic_Energy_ev -26111.0008

PM7_Dipole_Debye 1.26411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 325.58

PM7_COSMO_Volue_cubic_ang 389.95

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -5.512

PM7_Electronigativity_ev 5.512

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 3.5426940298507463

OPENEYE_Name (1~{S},2~{S})-3-chloro-6-[(1~{R})-2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol

SMILES c1cc(ccc1C(C2=CC=C(C(C2O)O)Cl)C(Cl)(Cl)Cl)Cl

Canonical_SMILES ClC1=CC=C([C@@H]([C@@H]1O)O)[C@H](C(Cl)(Cl)Cl)c1ccc(cc1)Cl

InChI 1/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H

InChI_3D 1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11-,12+,13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,13,11,12,14,17,18,19,20,21,15,16/E:(1,2)(3,4)(17,18,19)/rA:32cCCCCCCCCCCCCCCOOClClClClClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;s9;s10s11;s5s9;s13;s11;s12;s6;s10;s14;s14;s14;s1;s2;s3;s4;s7;s8;s11;s12;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.8675,-3.9975,0;.8675,-5.0027,0;0,-3.5,0;0,-5.5104,0;-.8675,-3.9975,0;-.8675,-5.0027,0;0,-1.75,0;1,-1.75,0;-2.5912,-4.2997,0;-1.2132,-5.941,0;0,3.0104,0;0,-6.5104,0;1,-.75,0;1,-2.75,0;2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-3.7469,0;1.3012,-5.2514,0;-1.0376,-3.5273,0;-1.3597,-4.9149,0;-.5,-1.75,0;-2.9122,-3.9164,0;-1.706,-6.0259,0;

Duplicates ChEBI46743_s0;ChEBI46744_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46743_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46743_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46743_s0.sdf

Formula	C₁₄H₁₁Cl₅O₂
MW	388.5
InChIKey	GSABQSGIWIDCHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.5783
PSA	40.46
MR	88.5506
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.34333
PM7_Total_Energy_ev	-3792.36037
PM7_Electronic_Energy_ev	-26111.0008
PM7_Dipole_Debye	1.26411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	325.58
PM7_COSMO_Volue_cubic_ang	389.95
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-5.512
PM7_Electronigativity_ev	5.512
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	3.5426940298507463
OPENEYE_Name	(1~{S},2~{S})-3-chloro-6-[(1~{R})-2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol
SMILES	c1cc(ccc1C(C2=CC=C(C(C2O)O)Cl)C(Cl)(Cl)Cl)Cl
Canonical_SMILES	ClC1=CC=C([C@@H]([C@@H]1O)O)[C@H](C(Cl)(Cl)Cl)c1ccc(cc1)Cl
InChI	1/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H
InChI_3D	1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11-,12+,13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,13,11,12,14,17,18,19,20,21,15,16/E:(1,2)(3,4)(17,18,19)/rA:32cCCCCCCCCCCCCCCOOClClClClClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;s9;s10s11;s5s9;s13;s11;s12;s6;s10;s14;s14;s14;s1;s2;s3;s4;s7;s8;s11;s12;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.8675,-3.9975,0;.8675,-5.0027,0;0,-3.5,0;0,-5.5104,0;-.8675,-3.9975,0;-.8675,-5.0027,0;0,-1.75,0;1,-1.75,0;-2.5912,-4.2997,0;-1.2132,-5.941,0;0,3.0104,0;0,-6.5104,0;1,-.75,0;1,-2.75,0;2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-3.7469,0;1.3012,-5.2514,0;-1.0376,-3.5273,0;-1.3597,-4.9149,0;-.5,-1.75,0;-2.9122,-3.9164,0;-1.706,-6.0259,0;
Duplicates	ChEBI46743_s0;ChEBI46744_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46743_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46743_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46743_s0.sdf