CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189871_t0 (2532014)

Formula C₂₀H₁₇F₃N₂O

MW 358.37

InChIKey JCKROJPFLFDBOF-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.8573

PSA 38.06

MR 95.6337

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.66519

PM7_Total_Energy_ev -4749.76374

PM7_Electronic_Energy_ev -30699.61403

PM7_Dipole_Debye 3.01723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.008

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 385.26

PM7_COSMO_Volue_cubic_ang 410.74

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 8.008

PM7_Energy_Gap_ev 6.486

PM7_Global_Hardness_ev 3.243

PM7_Global_Softness_ev 0.3083564600678384

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -0.81075

PM7_Electrophilicity_ev 3.500651403021893

OPENEYE_Name 3-methyl-~{N}-[[2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazol-4-yl]methyl]aniline

SMILES c1cc(cc(c1)NCc2coc(n2)C=Cc3ccc(cc3)C(F)(F)F)C

Canonical_SMILES Cc1cccc(c1)NCc1coc(n1)/C=C/c1ccc(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/h2-11,13,24H,12H2,1H3

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/h2-11,13,24H,12H2,1H3/b10-7+

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;s15w16;s12;s14;s11;s14d15;s13s19;s9s15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s22;/rC:-3.5847,-.4879,0;3.6316,3.5238,0;4.1656,1.873,0;-4.1712,-1.2978,0;4.588,3.8331,0;5.122,2.1823,0;-2.5851,-.5943,0;-2.7688,-2.3195,0;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;-3.7683,-2.2131,0;-2.1721,-1.5106,0;;1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;-4.3584,-3.0205,0;-.5889,-.8082,0;6.2895,3.4717,0;1.0014,0,0;-1.1777,-1.6165,0;.5007,1.5426,0;5.9818,4.4232,0;6.5973,2.5203,0;7.241,3.7795,0;-3.7881,-.0311,0;3.26,3.8583,0;4.0603,1.3842,0;-4.6684,-1.2449,0;4.6912,4.3224,0;5.4921,1.8462,0;-2.2919,-.1893,0;-2.5674,-2.7772,0;-.7821,1.1062,0;2.1026,2.5726,0;2.6357,.9246,0;-3.9547,-3.3155,0;-4.762,-2.7255,0;-4.6534,-3.4242,0;-.1847,-1.1027,0;-.993,-.5138,0;-.975,-2.0735,0;

Duplicates CHEMBL5189871_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t0.sdf

Formula	C₂₀H₁₇F₃N₂O
MW	358.37
InChIKey	JCKROJPFLFDBOF-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.8573
PSA	38.06
MR	95.6337
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.66519
PM7_Total_Energy_ev	-4749.76374
PM7_Electronic_Energy_ev	-30699.61403
PM7_Dipole_Debye	3.01723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.008
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	385.26
PM7_COSMO_Volue_cubic_ang	410.74
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	8.008
PM7_Energy_Gap_ev	6.486
PM7_Global_Hardness_ev	3.243
PM7_Global_Softness_ev	0.3083564600678384
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-0.81075
PM7_Electrophilicity_ev	3.500651403021893
OPENEYE_Name	3-methyl-~{N}-[[2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazol-4-yl]methyl]aniline
SMILES	c1cc(cc(c1)NCc2coc(n2)C=Cc3ccc(cc3)C(F)(F)F)C
Canonical_SMILES	Cc1cccc(c1)NCc1coc(n1)/C=C/c1ccc(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/h2-11,13,24H,12H2,1H3
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/h2-11,13,24H,12H2,1H3/b10-7+
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;s15w16;s12;s14;s11;s14d15;s13s19;s9s15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s22;/rC:-3.5847,-.4879,0;3.6316,3.5238,0;4.1656,1.873,0;-4.1712,-1.2978,0;4.588,3.8331,0;5.122,2.1823,0;-2.5851,-.5943,0;-2.7688,-2.3195,0;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;-3.7683,-2.2131,0;-2.1721,-1.5106,0;;1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;-4.3584,-3.0205,0;-.5889,-.8082,0;6.2895,3.4717,0;1.0014,0,0;-1.1777,-1.6165,0;.5007,1.5426,0;5.9818,4.4232,0;6.5973,2.5203,0;7.241,3.7795,0;-3.7881,-.0311,0;3.26,3.8583,0;4.0603,1.3842,0;-4.6684,-1.2449,0;4.6912,4.3224,0;5.4921,1.8462,0;-2.2919,-.1893,0;-2.5674,-2.7772,0;-.7821,1.1062,0;2.1026,2.5726,0;2.6357,.9246,0;-3.9547,-3.3155,0;-4.762,-2.7255,0;-4.6534,-3.4242,0;-.1847,-1.1027,0;-.993,-.5138,0;-.975,-2.0735,0;
Duplicates	CHEMBL5189871_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189871_t0.sdf