CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6842 (3094)

Formula C₁₆H₁₅Cl₃O₂

MW 345.65

InChIKey IAKOZHOLGAGEJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.2059

PSA 18.46

MR 88.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.76445

PM7_Total_Energy_ev -3558.02677

PM7_Electronic_Energy_ev -24714.6179

PM7_Dipole_Debye 4.03382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 328.36

PM7_COSMO_Volue_cubic_ang 380.26

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.8510524802300505

OPENEYE_Name 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene

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

Canonical_SMILES COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC

InChI 1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

InChI_3D 1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,19,20,21,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18,19)(20,21)/rA:36nCCCCCCCCCCCCCCCCOOClClClHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10;s15;s11s13;s12s14;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;/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;-.866,3.5104,0;.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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,-7.4434,0;1.116,-6.5774,0;1.299,-7.2604,0;.5,-1.75,0;

Duplicates ChEBI6842

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6842.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6842.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6842.sdf

Formula	C₁₆H₁₅Cl₃O₂
MW	345.65
InChIKey	IAKOZHOLGAGEJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.2059
PSA	18.46
MR	88.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.76445
PM7_Total_Energy_ev	-3558.02677
PM7_Electronic_Energy_ev	-24714.6179
PM7_Dipole_Debye	4.03382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	328.36
PM7_COSMO_Volue_cubic_ang	380.26
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.8510524802300505
OPENEYE_Name	1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene
SMILES	c1cc(ccc1C(c2ccc(cc2)OC)C(Cl)(Cl)Cl)OC
Canonical_SMILES	COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC
InChI	1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
InChI_3D	1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,19,20,21,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18,19)(20,21)/rA:36nCCCCCCCCCCCCCCCCOOClClClHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10;s15;s11s13;s12s14;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;/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;-.866,3.5104,0;.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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,-7.4434,0;1.116,-6.5774,0;1.299,-7.2604,0;.5,-1.75,0;
Duplicates	ChEBI6842
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6842.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6842.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6842.sdf