CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34026_s0 (10616)

Formula C₁₅H₁₃Cl₃O₂

MW 331.63

InChIKey BUZUQNXGKRJIJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.9029

PSA 29.46

MR 83.643

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.00301

PM7_Total_Energy_ev -3408.52004

PM7_Electronic_Energy_ev -22857.14611

PM7_Dipole_Debye 3.40671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 308.67

PM7_COSMO_Volue_cubic_ang 360.39

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.940608239143367

OPENEYE_Name 4-[(1~{S})-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenol

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

Canonical_SMILES COc1ccc(cc1)[C@@H](C(Cl)(Cl)Cl)c1ccc(cc1)O

InChI 1/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3

InChI_3D 1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3/t14-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14,15,18,19,20,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/rA:33cCCCCCCCCCCCCCCCOOClClClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10;s14;s11;s12s13;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;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;.866,-7.0104,0;0,-1.75,0;-1,-1.75,0;0,3.0104,0;0,-6.5104,0;-1,-2.75,0;-1,-.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;.616,-7.4434,0;1.116,-6.5774,0;1.299,-7.2604,0;.5,-1.75,0;-.433,3.2604,0;

Duplicates ChEBI34026_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34026_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34026_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34026_s0.sdf

Formula	C₁₅H₁₃Cl₃O₂
MW	331.63
InChIKey	BUZUQNXGKRJIJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.9029
PSA	29.46
MR	83.643
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.00301
PM7_Total_Energy_ev	-3408.52004
PM7_Electronic_Energy_ev	-22857.14611
PM7_Dipole_Debye	3.40671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	308.67
PM7_COSMO_Volue_cubic_ang	360.39
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.940608239143367
OPENEYE_Name	4-[(1~{S})-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenol
SMILES	c1cc(ccc1C(c2ccc(cc2)OC)C(Cl)(Cl)Cl)O
Canonical_SMILES	COc1ccc(cc1)[C@@H](C(Cl)(Cl)Cl)c1ccc(cc1)O
InChI	1/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3
InChI_3D	1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3/t14-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14,15,18,19,20,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/rA:33cCCCCCCCCCCCCCCCOOClClClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10;s14;s11;s12s13;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;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;.866,-7.0104,0;0,-1.75,0;-1,-1.75,0;0,3.0104,0;0,-6.5104,0;-1,-2.75,0;-1,-.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;.616,-7.4434,0;1.116,-6.5774,0;1.299,-7.2604,0;.5,-1.75,0;-.433,3.2604,0;
Duplicates	ChEBI34026_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34026_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34026_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34026_s0.sdf