CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38887 (12537)

Formula C₁₈H₁₄Cl₄F₃NO₃

MW 491.13

InChIKey AEHJMNVBLRLZKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.82

logP 6.9529

PSA 40.58

MR 106.602

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.43608

PM7_Total_Energy_ev -5935.68326

PM7_Electronic_Energy_ev -40641.00311

PM7_Dipole_Debye 4.60636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 434.75

PM7_COSMO_Volue_cubic_ang 497.53

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 3.173435803037276

OPENEYE_Name 2-[3-[2,6-dichloro-4-(3,3-dichloroallyloxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine

SMILES c1cc(ncc1C(F)(F)F)OCCCOc2c(cc(cc2Cl)OCC=C(Cl)Cl)Cl

Canonical_SMILES ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl

InChI 1/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2

InChI_3D 1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2

AuxInfo 1/0/N:15,1,2,12,17,16,14,3,4,5,6,7,9,10,13,11,8,18,26,27,28,29,23,24,25,19,20,22,21/E:(8,9)(13,14)(19,20)(21,22)(23,24,25)/rA:43nCCCCCCCCCCCCCCCCCCNOOOFFFClClClClHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4;;s3d8;d4s8;s2;;d12;s12;;s15;s15;s6;s5d11;s7s14;s8s16;s11s17;s18;s18;s18;s9;s10;s13;s13;s1;s2;s3;s4;s5;s12;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;-7.7958,.4771,0;-6.937,1.9848,0;.8675,1.5027,0;.8675,.4975,0;-7.8046,1.4771,0;-6.0607,.4874,0;-6.9282,-.0204,0;-6.0607,1.4925,0;-.8675,1.5027,0;-10.3989,.958,0;-11.2686,1.4516,0;-9.5366,1.4643,0;-3.4641,.995,0;-4.3286,.4925,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,2.0104,0;-8.6743,1.9707,0;-5.1932,-.0101,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-6.9238,-1.0203,0;-5.1976,1.9976,0;-12.1309,.9452,0;-11.2759,2.4516,0;0,-.5,0;-1.3001,.2469,0;-8.2273,.2245,0;-6.9415,2.4848,0;1.3012,1.7514,0;-10.3952,.458,0;-9.7898,1.8955,0;-9.2834,1.0332,0;-3.7154,1.4273,0;-3.2128,.5628,0;-4.0774,.0602,0;-4.5799,.9248,0;-2.8508,1.9299,0;-2.3483,1.0653,0;

Duplicates ChEBI38887

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38887.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38887.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38887.sdf

Formula	C₁₈H₁₄Cl₄F₃NO₃
MW	491.13
InChIKey	AEHJMNVBLRLZKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.82
logP	6.9529
PSA	40.58
MR	106.602
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.43608
PM7_Total_Energy_ev	-5935.68326
PM7_Electronic_Energy_ev	-40641.00311
PM7_Dipole_Debye	4.60636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	434.75
PM7_COSMO_Volue_cubic_ang	497.53
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	3.173435803037276
OPENEYE_Name	2-[3-[2,6-dichloro-4-(3,3-dichloroallyloxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine
SMILES	c1cc(ncc1C(F)(F)F)OCCCOc2c(cc(cc2Cl)OCC=C(Cl)Cl)Cl
Canonical_SMILES	ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl
InChI	1/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2
InChI_3D	1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2
AuxInfo	1/0/N:15,1,2,12,17,16,14,3,4,5,6,7,9,10,13,11,8,18,26,27,28,29,23,24,25,19,20,22,21/E:(8,9)(13,14)(19,20)(21,22)(23,24,25)/rA:43nCCCCCCCCCCCCCCCCCCNOOOFFFClClClClHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4;;s3d8;d4s8;s2;;d12;s12;;s15;s15;s6;s5d11;s7s14;s8s16;s11s17;s18;s18;s18;s9;s10;s13;s13;s1;s2;s3;s4;s5;s12;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;-7.7958,.4771,0;-6.937,1.9848,0;.8675,1.5027,0;.8675,.4975,0;-7.8046,1.4771,0;-6.0607,.4874,0;-6.9282,-.0204,0;-6.0607,1.4925,0;-.8675,1.5027,0;-10.3989,.958,0;-11.2686,1.4516,0;-9.5366,1.4643,0;-3.4641,.995,0;-4.3286,.4925,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,2.0104,0;-8.6743,1.9707,0;-5.1932,-.0101,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-6.9238,-1.0203,0;-5.1976,1.9976,0;-12.1309,.9452,0;-11.2759,2.4516,0;0,-.5,0;-1.3001,.2469,0;-8.2273,.2245,0;-6.9415,2.4848,0;1.3012,1.7514,0;-10.3952,.458,0;-9.7898,1.8955,0;-9.2834,1.0332,0;-3.7154,1.4273,0;-3.2128,.5628,0;-4.0774,.0602,0;-4.5799,.9248,0;-2.8508,1.9299,0;-2.3483,1.0653,0;
Duplicates	ChEBI38887
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38887.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38887.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38887.sdf