CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46745_s0 (13679)

Formula C₁₄H₉Cl₅O₂

MW 386.49

InChIKey WCDSWTZUKCXFRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.9067

PSA 40.46

MR 89.194

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.29065

PM7_Total_Energy_ev -3765.78486

PM7_Electronic_Energy_ev -25260.98668

PM7_Dipole_Debye 2.8654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 321.49

PM7_COSMO_Volue_cubic_ang 379.49

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -5.384

PM7_Electronigativity_ev 5.384

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 3.3698507323878166

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

SMILES c1cc(ccc1C(c2ccc(c(c2O)O)Cl)C(Cl)(Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)[C@@H](C(Cl)(Cl)Cl)c1ccc(c(c1O)O)Cl

InChI 1/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H

InChI_3D 1S/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H/t11-/m1/s1

AuxInfo 1/0/N:1,2,4,5,3,6,7,11,8,12,13,9,10,14,17,18,19,20,21,15,16/E:(1,2)(3,4)(17,18,19)/rA:30cCCCCCCCCCCCCCCOOClClClClClHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s9;s4d5;s6d10;s7s8;s13;s9;s10;s11;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-5.0027,0;;0,-3.5,0;.8675,-3.9975,0;.8675,-5.0027,0;0,2.0104,0;0,-5.5104,0;0,-1.75,0;1,-1.75,0;1.7328,-3.4962,0;1.735,-5.5001,0;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;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-5.2514,0;-.5,-1.75,0;2.1662,-3.7456,0;1.7365,-6.0001,0;

Duplicates ChEBI46745_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46745_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46745_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46745_s0.sdf

Formula	C₁₄H₉Cl₅O₂
MW	386.49
InChIKey	WCDSWTZUKCXFRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.9067
PSA	40.46
MR	89.194
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.29065
PM7_Total_Energy_ev	-3765.78486
PM7_Electronic_Energy_ev	-25260.98668
PM7_Dipole_Debye	2.8654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	321.49
PM7_COSMO_Volue_cubic_ang	379.49
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-5.384
PM7_Electronigativity_ev	5.384
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	3.3698507323878166
OPENEYE_Name	3-chloro-6-[(1~{R})-2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene-1,2-diol
SMILES	c1cc(ccc1C(c2ccc(c(c2O)O)Cl)C(Cl)(Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@@H](C(Cl)(Cl)Cl)c1ccc(c(c1O)O)Cl
InChI	1/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H
InChI_3D	1S/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H/t11-/m1/s1
AuxInfo	1/0/N:1,2,4,5,3,6,7,11,8,12,13,9,10,14,17,18,19,20,21,15,16/E:(1,2)(3,4)(17,18,19)/rA:30cCCCCCCCCCCCCCCOOClClClClClHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s9;s4d5;s6d10;s7s8;s13;s9;s10;s11;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-5.0027,0;;0,-3.5,0;.8675,-3.9975,0;.8675,-5.0027,0;0,2.0104,0;0,-5.5104,0;0,-1.75,0;1,-1.75,0;1.7328,-3.4962,0;1.735,-5.5001,0;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;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-5.2514,0;-.5,-1.75,0;2.1662,-3.7456,0;1.7365,-6.0001,0;
Duplicates	ChEBI46745_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46745_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46745_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46745_s0.sdf