CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194261 (2536860)

Formula C₁₉H₁₁ClF₃N₃O₂

MW 405.77

InChIKey PDVAGTMZDZFJCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.6546

PSA 64.95

MR 94.696

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.4809

PM7_Total_Energy_ev -5291.77288

PM7_Electronic_Energy_ev -35165.84609

PM7_Dipole_Debye 4.93927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -1.752

PM7_COSMO_Area_square_ang 388.62

PM7_COSMO_Volue_cubic_ang 424.89

PM7_Electron_Affinity_ev 1.752

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -5.686

PM7_Electronigativity_ev 5.686

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 4.109125063548551

OPENEYE_Name 3-[[3-(4-chlorophenyl)isoxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

SMILES c1cc(cc(c1)C(F)(F)F)c2nc(no2)Cc3cc(no3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)c1noc(c1)Cc1noc(n1)c1cccc(c1)C(F)(F)F

InChI 1/C19H11ClF3N3O2/c20-14-6-4-11(5-7-14)16-9-15(27-25-16)10-17-24-18(28-26-17)12-2-1-3-13(8-12)19(21,22)23/h1-9H,10H2

InChI_3D 1S/C19H11ClF3N3O2/c20-14-6-4-11(5-7-14)16-9-15(27-25-16)10-17-24-18(28-26-17)12-2-1-3-13(8-12)19(21,22)23/h1-9H,10H2

AuxInfo 1/0/N:1,2,5,3,4,6,7,8,9,18,10,11,12,13,15,14,17,16,19,28,25,26,27,21,20,22,23,24/E:(4,5)(6,7)(21,22,23)/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s3d4;s2d8;d5s8;s6d7;s9s10;d9;s11;;s15s17;s12;d14;d16s17;d17;s15s20;s16s22;s19;s19;s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;/rC:-5.9334,-.0367,0;-4.9843,.2784,0;2.5827,-.7035,0;1.1778,-1.7216,0;-6.6827,.6333,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-5.5263,1.9267,0;;1.5883,-.8097,0;-4.7769,1.2567,0;-6.483,1.6184,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-3.8265,1.5676,0;-2.2089,1.5691,0;-1.2577,1.2604,0;-7.2285,2.2849,0;1.3133,.9518,0;-3.0181,.9791,0;-2.5176,2.5218,0;.5008,1.5426,0;-3.5222,2.5206,0;-7.895,1.5395,0;-6.5619,3.0304,0;-7.9739,2.9515,0;3.3548,-3.2473,0;-6.0349,-.5263,0;-4.6116,-.0549,0;2.7859,-.2467,0;.6804,-1.7726,0;-7.1573,.4757,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-5.4226,2.4158,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;

Duplicates CHEMBL5194261

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194261.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194261.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194261.sdf

Formula	C₁₉H₁₁ClF₃N₃O₂
MW	405.77
InChIKey	PDVAGTMZDZFJCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.6546
PSA	64.95
MR	94.696
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.4809
PM7_Total_Energy_ev	-5291.77288
PM7_Electronic_Energy_ev	-35165.84609
PM7_Dipole_Debye	4.93927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-1.752
PM7_COSMO_Area_square_ang	388.62
PM7_COSMO_Volue_cubic_ang	424.89
PM7_Electron_Affinity_ev	1.752
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-5.686
PM7_Electronigativity_ev	5.686
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	4.109125063548551
OPENEYE_Name	3-[[3-(4-chlorophenyl)isoxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILES	c1cc(cc(c1)C(F)(F)F)c2nc(no2)Cc3cc(no3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)c1noc(c1)Cc1noc(n1)c1cccc(c1)C(F)(F)F
InChI	1/C19H11ClF3N3O2/c20-14-6-4-11(5-7-14)16-9-15(27-25-16)10-17-24-18(28-26-17)12-2-1-3-13(8-12)19(21,22)23/h1-9H,10H2
InChI_3D	1S/C19H11ClF3N3O2/c20-14-6-4-11(5-7-14)16-9-15(27-25-16)10-17-24-18(28-26-17)12-2-1-3-13(8-12)19(21,22)23/h1-9H,10H2
AuxInfo	1/0/N:1,2,5,3,4,6,7,8,9,18,10,11,12,13,15,14,17,16,19,28,25,26,27,21,20,22,23,24/E:(4,5)(6,7)(21,22,23)/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s3d4;s2d8;d5s8;s6d7;s9s10;d9;s11;;s15s17;s12;d14;d16s17;d17;s15s20;s16s22;s19;s19;s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;/rC:-5.9334,-.0367,0;-4.9843,.2784,0;2.5827,-.7035,0;1.1778,-1.7216,0;-6.6827,.6333,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-5.5263,1.9267,0;;1.5883,-.8097,0;-4.7769,1.2567,0;-6.483,1.6184,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-3.8265,1.5676,0;-2.2089,1.5691,0;-1.2577,1.2604,0;-7.2285,2.2849,0;1.3133,.9518,0;-3.0181,.9791,0;-2.5176,2.5218,0;.5008,1.5426,0;-3.5222,2.5206,0;-7.895,1.5395,0;-6.5619,3.0304,0;-7.9739,2.9515,0;3.3548,-3.2473,0;-6.0349,-.5263,0;-4.6116,-.0549,0;2.7859,-.2467,0;.6804,-1.7726,0;-7.1573,.4757,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-5.4226,2.4158,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;
Duplicates	CHEMBL5194261
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194261.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194261.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194261.sdf