CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190408_t0 (2532627)

Formula C₂₀H₁₇F₃N₂O

MW 358.37

InChIKey UJQWOFFGNHVFHG-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 -97.40806

PM7_Total_Energy_ev -4749.71179

PM7_Electronic_Energy_ev -30574.91386

PM7_Dipole_Debye 3.36512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.874

PM7_LUMO_Energy_ev -1.516

PM7_COSMO_Area_square_ang 385.32

PM7_COSMO_Volue_cubic_ang 408.91

PM7_Electron_Affinity_ev 1.516

PM7_Ionization_Energy_ev 7.874

PM7_Energy_Gap_ev 6.358

PM7_Global_Hardness_ev 3.179

PM7_Global_Softness_ev 0.31456432840515886

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -0.79475

PM7_Electrophilicity_ev 3.4669746775715633

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

SMILES c1cc(ccc1C=Cc2nc(co2)CNc3ccc(cc3)C)C(F)(F)F

Canonical_SMILES Cc1ccc(cc1)NCc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F

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

InChI_3D 1S/C20H17F3N2O/c1-14-2-9-17(10-3-14)24-12-18-13-26-19(25-18)11-6-15-4-7-16(8-5-15)20(21,22)23/h2-11,13,24H,12H2,1H3/b11-6+

AuxInfo 1/0/N:18,5,6,1,2,16,3,4,7,8,17,19,9,11,10,12,13,14,15,20,24,25,26,22,21,23/E:(2,3)(4,5)(7,8)(9,10)(21,22,23)/rA:43nCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9;;s10;s15w16;s11;s14;s12;s14d15;s13s19;s9s15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s22;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;.6343,-3.5617,0;-.9516,-4.2653,0;.2267,-2.6428,0;-1.3593,-3.3464,0;-.3065,.9519,0;3.4252,2.5453,0;.0431,-4.3682,0;5.3381,3.164,0;-.7722,-2.5306,0;;1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;.4486,-5.2823,0;-.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;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;1.1314,-3.6153,0;-1.2455,-4.6698,0;.5223,-2.2396,0;-1.8566,-3.295,0;-.7821,1.1062,0;2.1026,2.5726,0;2.6357,.9246,0;-.0084,-5.4851,0;.9056,-5.0796,0;.6514,-5.7394,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5635,0;

Duplicates CHEMBL5190408_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190408_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190408_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190408_t0.sdf

Formula	C₂₀H₁₇F₃N₂O
MW	358.37
InChIKey	UJQWOFFGNHVFHG-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	-97.40806
PM7_Total_Energy_ev	-4749.71179
PM7_Electronic_Energy_ev	-30574.91386
PM7_Dipole_Debye	3.36512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.874
PM7_LUMO_Energy_ev	-1.516
PM7_COSMO_Area_square_ang	385.32
PM7_COSMO_Volue_cubic_ang	408.91
PM7_Electron_Affinity_ev	1.516
PM7_Ionization_Energy_ev	7.874
PM7_Energy_Gap_ev	6.358
PM7_Global_Hardness_ev	3.179
PM7_Global_Softness_ev	0.31456432840515886
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-0.79475
PM7_Electrophilicity_ev	3.4669746775715633
OPENEYE_Name	4-methyl-~{N}-[[2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazol-4-yl]methyl]aniline
SMILES	c1cc(ccc1C=Cc2nc(co2)CNc3ccc(cc3)C)C(F)(F)F
Canonical_SMILES	Cc1ccc(cc1)NCc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C20H17F3N2O/c1-14-2-9-17(10-3-14)24-12-18-13-26-19(25-18)11-6-15-4-7-16(8-5-15)20(21,22)23/h2-11,13,24H,12H2,1H3
InChI_3D	1S/C20H17F3N2O/c1-14-2-9-17(10-3-14)24-12-18-13-26-19(25-18)11-6-15-4-7-16(8-5-15)20(21,22)23/h2-11,13,24H,12H2,1H3/b11-6+
AuxInfo	1/0/N:18,5,6,1,2,16,3,4,7,8,17,19,9,11,10,12,13,14,15,20,24,25,26,22,21,23/E:(2,3)(4,5)(7,8)(9,10)(21,22,23)/rA:43nCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9;;s10;s15w16;s11;s14;s12;s14d15;s13s19;s9s15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s22;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;.6343,-3.5617,0;-.9516,-4.2653,0;.2267,-2.6428,0;-1.3593,-3.3464,0;-.3065,.9519,0;3.4252,2.5453,0;.0431,-4.3682,0;5.3381,3.164,0;-.7722,-2.5306,0;;1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;.4486,-5.2823,0;-.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;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;1.1314,-3.6153,0;-1.2455,-4.6698,0;.5223,-2.2396,0;-1.8566,-3.295,0;-.7821,1.1062,0;2.1026,2.5726,0;2.6357,.9246,0;-.0084,-5.4851,0;.9056,-5.0796,0;.6514,-5.7394,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5635,0;
Duplicates	CHEMBL5190408_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190408_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190408_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190408_t0.sdf