CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186640_t1 (2528501)

Formula C₁₉H₁₄ClF₃N₂O

MW 378.79

InChIKey QPTLTWZBYKRWFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.8826

PSA 38.39

MR 94.471

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.31806

PM7_Total_Energy_ev -4853.35568

PM7_Electronic_Energy_ev -30279.29554

PM7_Dipole_Debye 1.38365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.489

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 385.84

PM7_COSMO_Volue_cubic_ang 416.24

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.489

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 3.094338967353554

OPENEYE_Name (~{E})-~{N}-(4-chlorophenyl)-1-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]oxazol-4-yl]methanimine

SMILES c1cc(ccc1CCc2nc(co2)C=Nc3ccc(cc3)Cl)C(F)(F)F

Canonical_SMILES Clc1ccc(cc1)/N=C/c1coc(n1)CCc1ccc(cc1)C(F)(F)F

InChI 1/C19H14ClF3N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-2,4-9,11-12H,3,10H2

InChI_3D 1S/C19H14ClF3N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-2,4-9,11-12H,3,10H2/b24-11+

AuxInfo 1/0/N:1,2,16,3,4,7,8,5,6,17,18,9,10,11,13,12,14,15,19,26,23,24,25,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(21,22,23)/rA:40nCCCCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9;;s10;s15s16;s14;s11;s14d15;s12w18;s9s15;s19;s19;s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;/rC:4.3739,2.8537,0;4.9078,1.2029,0;5.3303,3.163,0;5.8642,1.5122,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.3065,.9519,0;4.1675,1.8752,0;6.0803,2.4939,0;-.7722,-2.5306,0;-1.956,-4.1554,0;;1.3131,.9519,0;3.216,1.5674,0;2.2646,1.2597,0;-.5889,-.8082,0;7.0318,2.8016,0;1.0014,0,0;-.1833,-1.7223,0;.5007,1.5426,0;6.724,3.7531,0;7.3395,1.8502,0;7.9833,3.1094,0;-2.5449,-4.9637,0;4.0023,3.1882,0;4.8025,.7141,0;5.4335,3.6523,0;6.2344,1.1761,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7518,-4.7124,0;-2.8552,-3.1799,0;-.7821,1.1062,0;3.3699,1.0917,0;3.0622,2.0431,0;2.1107,1.7354,0;2.4184,.7839,0;-1.086,-.7553,0;

Duplicates CHEMBL5186640_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186640_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186640_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186640_t1.sdf

Formula	C₁₉H₁₄ClF₃N₂O
MW	378.79
InChIKey	QPTLTWZBYKRWFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.8826
PSA	38.39
MR	94.471
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.31806
PM7_Total_Energy_ev	-4853.35568
PM7_Electronic_Energy_ev	-30279.29554
PM7_Dipole_Debye	1.38365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.489
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	385.84
PM7_COSMO_Volue_cubic_ang	416.24
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.489
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	3.094338967353554
OPENEYE_Name	(~{E})-~{N}-(4-chlorophenyl)-1-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]oxazol-4-yl]methanimine
SMILES	c1cc(ccc1CCc2nc(co2)C=Nc3ccc(cc3)Cl)C(F)(F)F
Canonical_SMILES	Clc1ccc(cc1)/N=C/c1coc(n1)CCc1ccc(cc1)C(F)(F)F
InChI	1/C19H14ClF3N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-2,4-9,11-12H,3,10H2
InChI_3D	1S/C19H14ClF3N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-2,4-9,11-12H,3,10H2/b24-11+
AuxInfo	1/0/N:1,2,16,3,4,7,8,5,6,17,18,9,10,11,13,12,14,15,19,26,23,24,25,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(21,22,23)/rA:40nCCCCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9;;s10;s15s16;s14;s11;s14d15;s12w18;s9s15;s19;s19;s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;/rC:4.3739,2.8537,0;4.9078,1.2029,0;5.3303,3.163,0;5.8642,1.5122,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.3065,.9519,0;4.1675,1.8752,0;6.0803,2.4939,0;-.7722,-2.5306,0;-1.956,-4.1554,0;;1.3131,.9519,0;3.216,1.5674,0;2.2646,1.2597,0;-.5889,-.8082,0;7.0318,2.8016,0;1.0014,0,0;-.1833,-1.7223,0;.5007,1.5426,0;6.724,3.7531,0;7.3395,1.8502,0;7.9833,3.1094,0;-2.5449,-4.9637,0;4.0023,3.1882,0;4.8025,.7141,0;5.4335,3.6523,0;6.2344,1.1761,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7518,-4.7124,0;-2.8552,-3.1799,0;-.7821,1.1062,0;3.3699,1.0917,0;3.0622,2.0431,0;2.1107,1.7354,0;2.4184,.7839,0;-1.086,-.7553,0;
Duplicates	CHEMBL5186640_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186640_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186640_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186640_t1.sdf