CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34025 (10615)

Formula C₁₄H₁₁Cl₃O₂

MW 317.6

InChIKey IUGDILGOLSSKNE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 0

XLogP3 0

XLogP 3.62

logP 4.5999

PSA 40.46

MR 79.174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.22931

PM7_Total_Energy_ev -3259.01276

PM7_Electronic_Energy_ev -21036.1614

PM7_Dipole_Debye 2.86119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 288.34

PM7_COSMO_Volue_cubic_ang 336.57

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 3.0537826533005044

OPENEYE_Name 4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol

SMILES c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)Cl)O

Canonical_SMILES ClC(C(c1ccc(cc1)O)c1ccc(cc1)O)(Cl)Cl

InChI 1/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

InChI_3D 1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,19,15,16/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16,17)(18,19)/rA:30nCCCCCCCCCCCCCCOOClClClHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s13;s11;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;0,-1.75,0;1,-1.75,0;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;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-.5,-1.75,0;-.433,3.2604,0;.433,-6.7604,0;

Duplicates ChEBI34025

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34025.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34025.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34025.sdf

Formula	C₁₄H₁₁Cl₃O₂
MW	317.6
InChIKey	IUGDILGOLSSKNE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	0
XLogP3	0
XLogP	3.62
logP	4.5999
PSA	40.46
MR	79.174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.22931
PM7_Total_Energy_ev	-3259.01276
PM7_Electronic_Energy_ev	-21036.1614
PM7_Dipole_Debye	2.86119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	288.34
PM7_COSMO_Volue_cubic_ang	336.57
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	3.0537826533005044
OPENEYE_Name	4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol
SMILES	c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)Cl)O
Canonical_SMILES	ClC(C(c1ccc(cc1)O)c1ccc(cc1)O)(Cl)Cl
InChI	1/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
InChI_3D	1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,19,15,16/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16,17)(18,19)/rA:30nCCCCCCCCCCCCCCOOClClClHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s13;s11;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;0,-1.75,0;1,-1.75,0;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;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-.5,-1.75,0;-.433,3.2604,0;.433,-6.7604,0;
Duplicates	ChEBI34025
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34025.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34025.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34025.sdf