CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189871_t1 (2532015)

Formula C₂₀H₁₇F₃N₂O

MW 358.37

InChIKey DXCBSPDIDXAKPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

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 5.05

logP 5.5376

PSA 38.39

MR 94.427

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.98336

PM7_Total_Energy_ev -4749.97014

PM7_Electronic_Energy_ev -30413.52696

PM7_Dipole_Debye 2.5995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 385.44

PM7_COSMO_Volue_cubic_ang 413.03

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 2.994597135631102

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

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

Canonical_SMILES Cc1cccc(c1)/N=C/c1coc(n1)CCc1ccc(cc1)C(F)(F)F

InChI 1/C20H17F3N2O/c1-14-3-2-4-17(11-14)24-12-18-13-26-19(25-18)10-7-15-5-8-16(9-6-15)20(21,22)23/h2-6,8-9,11-13H,7,10H2,1H3

InChI_3D 1S/C20H17F3N2O/c1-14-3-2-4-17(11-14)24-12-18-13-26-19(25-18)10-7-15-5-8-16(9-6-15)20(21,22)23/h2-6,8-9,11-13H,7,10H2,1H3/b24-12+

AuxInfo 1/0/N:18,1,4,7,2,3,16,5,6,17,8,19,9,12,10,11,13,14,15,20,24,25,26,22,21,23/E:(5,6)(8,9)(21,22,23)/rA:43nCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s5d6;s4d8;d7s8;d9;;s10;s15s16;s12;s14;s11;s14d15;s13w19;s9s15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s18;s19;/rC:-.9619,-4.2642,0;4.3739,2.8537,0;4.9078,1.2029,0;-1.956,-4.1554,0;5.3303,3.163,0;5.8642,1.5122,0;-.37,-3.4517,0;-1.7723,-2.4301,0;-.3065,.9519,0;4.1675,1.8752,0;6.0803,2.4939,0;-2.3642,-3.2425,0;-.7722,-2.5306,0;;1.3131,.9519,0;3.216,1.5674,0;2.2646,1.2597,0;-3.3588,-3.1381,0;-.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;-.7598,-4.7215,0;4.0023,3.1882,0;4.8025,.7141,0;-2.2505,-4.5596,0;5.4335,3.6523,0;6.2344,1.1761,0;.127,-3.5061,0;-1.9764,-1.9736,0;-.7821,1.1062,0;3.3699,1.0917,0;3.0622,2.0431,0;2.1107,1.7354,0;2.4184,.7839,0;-3.411,-3.6354,0;-3.3066,-2.6408,0;-3.856,-3.0859,0;-1.086,-.7553,0;

Duplicates CHEMBL5189871_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t1.sdf

Formula	C₂₀H₁₇F₃N₂O
MW	358.37
InChIKey	DXCBSPDIDXAKPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
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	5.05
logP	5.5376
PSA	38.39
MR	94.427
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.98336
PM7_Total_Energy_ev	-4749.97014
PM7_Electronic_Energy_ev	-30413.52696
PM7_Dipole_Debye	2.5995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	385.44
PM7_COSMO_Volue_cubic_ang	413.03
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	2.994597135631102
OPENEYE_Name	(~{E})-~{N}-(m-tolyl)-1-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]oxazol-4-yl]methanimine
SMILES	c1cc(cc(c1)N=Cc2coc(n2)CCc3ccc(cc3)C(F)(F)F)C
Canonical_SMILES	Cc1cccc(c1)/N=C/c1coc(n1)CCc1ccc(cc1)C(F)(F)F
InChI	1/C20H17F3N2O/c1-14-3-2-4-17(11-14)24-12-18-13-26-19(25-18)10-7-15-5-8-16(9-6-15)20(21,22)23/h2-6,8-9,11-13H,7,10H2,1H3
InChI_3D	1S/C20H17F3N2O/c1-14-3-2-4-17(11-14)24-12-18-13-26-19(25-18)10-7-15-5-8-16(9-6-15)20(21,22)23/h2-6,8-9,11-13H,7,10H2,1H3/b24-12+
AuxInfo	1/0/N:18,1,4,7,2,3,16,5,6,17,8,19,9,12,10,11,13,14,15,20,24,25,26,22,21,23/E:(5,6)(8,9)(21,22,23)/rA:43nCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s5d6;s4d8;d7s8;d9;;s10;s15s16;s12;s14;s11;s14d15;s13w19;s9s15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s18;s19;/rC:-.9619,-4.2642,0;4.3739,2.8537,0;4.9078,1.2029,0;-1.956,-4.1554,0;5.3303,3.163,0;5.8642,1.5122,0;-.37,-3.4517,0;-1.7723,-2.4301,0;-.3065,.9519,0;4.1675,1.8752,0;6.0803,2.4939,0;-2.3642,-3.2425,0;-.7722,-2.5306,0;;1.3131,.9519,0;3.216,1.5674,0;2.2646,1.2597,0;-3.3588,-3.1381,0;-.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;-.7598,-4.7215,0;4.0023,3.1882,0;4.8025,.7141,0;-2.2505,-4.5596,0;5.4335,3.6523,0;6.2344,1.1761,0;.127,-3.5061,0;-1.9764,-1.9736,0;-.7821,1.1062,0;3.3699,1.0917,0;3.0622,2.0431,0;2.1107,1.7354,0;2.4184,.7839,0;-3.411,-3.6354,0;-3.3066,-2.6408,0;-3.856,-3.0859,0;-1.086,-.7553,0;
Duplicates	CHEMBL5189871_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t1.sdf