CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192229_t1 (2534603)

Formula C₂₀H₁₇F₃N₂O₂

MW 374.37

InChIKey ZDJCDJOVWDEJNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.61

logP 5.2378

PSA 47.62

MR 95.953

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.33148

PM7_Total_Energy_ev -5044.74447

PM7_Electronic_Energy_ev -32464.55036

PM7_Dipole_Debye 3.54165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 395.15

PM7_COSMO_Volue_cubic_ang 427.75

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.940495403196731

OPENEYE_Name (~{E})-~{N}-(3-methoxyphenyl)-1-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]oxazol-4-yl]methanimine

SMILES c1cc(cc(c1)OC)N=Cc2coc(n2)CCc3ccc(cc3)C(F)(F)F

Canonical_SMILES COc1cccc(c1)/N=C/c1coc(n1)CCc1ccc(cc1)C(F)(F)F

InChI 1/C20H17F3N2O2/c1-26-18-4-2-3-16(11-18)24-12-17-13-27-19(25-17)10-7-14-5-8-15(9-6-14)20(21,22)23/h2-6,8-9,11-13H,7,10H2,1H3

InChI_3D 1S/C20H17F3N2O2/c1-26-18-4-2-3-16(11-18)24-12-17-13-27-19(25-17)10-7-14-5-8-15(9-6-14)20(21,22)23/h2-6,8-9,11-13H,7,10H2,1H3/b24-12+

AuxInfo 1/0/N:18,1,6,7,2,3,16,4,5,17,8,19,9,10,11,12,14,13,15,20,25,26,27,22,21,24,23/E:(5,6)(8,9)(21,22,23)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;s6d8;d7s8;d9;;s10;s15s16;;s14;s11;s14d15;s12w19;s9s15;s13s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s18;s19;/rC:-.9533,-4.2561,0;4.3739,2.8537,0;4.9078,1.2029,0;5.3303,3.163,0;5.8642,1.5122,0;-.368,-3.4453,0;-1.953,-4.1511,0;-1.7719,-2.4256,0;-.3065,.9519,0;4.1675,1.8752,0;6.0803,2.4939,0;-.7722,-2.5306,0;-2.3674,-3.2354,0;;1.3131,.9519,0;3.216,1.5674,0;2.2646,1.2597,0;-3.9496,-3.94,0;-.5889,-.8082,0;7.0318,2.8016,0;1.0014,0,0;-.1833,-1.7223,0;.5007,1.5426,0;-3.3619,-3.131,0;6.724,3.7531,0;7.3395,1.8502,0;7.9833,3.1094,0;-.7492,-4.7125,0;4.0023,3.1882,0;4.8025,.7141,0;5.4335,3.6523,0;6.2344,1.1761,0;.1293,-3.4975,0;-2.2457,-4.5565,0;-1.974,-1.9683,0;-.7821,1.1062,0;3.3699,1.0917,0;3.0622,2.0431,0;2.1107,1.7354,0;2.4184,.7839,0;-3.5451,-4.2339,0;-4.3542,-3.6462,0;-4.2435,-4.3446,0;-1.086,-.7553,0;

Duplicates CHEMBL5192229_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t1.sdf

Formula	C₂₀H₁₇F₃N₂O₂
MW	374.37
InChIKey	ZDJCDJOVWDEJNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.61
logP	5.2378
PSA	47.62
MR	95.953
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.33148
PM7_Total_Energy_ev	-5044.74447
PM7_Electronic_Energy_ev	-32464.55036
PM7_Dipole_Debye	3.54165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	395.15
PM7_COSMO_Volue_cubic_ang	427.75
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.940495403196731
OPENEYE_Name	(~{E})-~{N}-(3-methoxyphenyl)-1-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]oxazol-4-yl]methanimine
SMILES	c1cc(cc(c1)OC)N=Cc2coc(n2)CCc3ccc(cc3)C(F)(F)F
Canonical_SMILES	COc1cccc(c1)/N=C/c1coc(n1)CCc1ccc(cc1)C(F)(F)F
InChI	1/C20H17F3N2O2/c1-26-18-4-2-3-16(11-18)24-12-17-13-27-19(25-17)10-7-14-5-8-15(9-6-14)20(21,22)23/h2-6,8-9,11-13H,7,10H2,1H3
InChI_3D	1S/C20H17F3N2O2/c1-26-18-4-2-3-16(11-18)24-12-17-13-27-19(25-17)10-7-14-5-8-15(9-6-14)20(21,22)23/h2-6,8-9,11-13H,7,10H2,1H3/b24-12+
AuxInfo	1/0/N:18,1,6,7,2,3,16,4,5,17,8,19,9,10,11,12,14,13,15,20,25,26,27,22,21,24,23/E:(5,6)(8,9)(21,22,23)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;s6d8;d7s8;d9;;s10;s15s16;;s14;s11;s14d15;s12w19;s9s15;s13s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s18;s19;/rC:-.9533,-4.2561,0;4.3739,2.8537,0;4.9078,1.2029,0;5.3303,3.163,0;5.8642,1.5122,0;-.368,-3.4453,0;-1.953,-4.1511,0;-1.7719,-2.4256,0;-.3065,.9519,0;4.1675,1.8752,0;6.0803,2.4939,0;-.7722,-2.5306,0;-2.3674,-3.2354,0;;1.3131,.9519,0;3.216,1.5674,0;2.2646,1.2597,0;-3.9496,-3.94,0;-.5889,-.8082,0;7.0318,2.8016,0;1.0014,0,0;-.1833,-1.7223,0;.5007,1.5426,0;-3.3619,-3.131,0;6.724,3.7531,0;7.3395,1.8502,0;7.9833,3.1094,0;-.7492,-4.7125,0;4.0023,3.1882,0;4.8025,.7141,0;5.4335,3.6523,0;6.2344,1.1761,0;.1293,-3.4975,0;-2.2457,-4.5565,0;-1.974,-1.9683,0;-.7821,1.1062,0;3.3699,1.0917,0;3.0622,2.0431,0;2.1107,1.7354,0;2.4184,.7839,0;-3.5451,-4.2339,0;-4.3542,-3.6462,0;-4.2435,-4.3446,0;-1.086,-.7553,0;
Duplicates	CHEMBL5192229_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t1.sdf