CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192229_t0 (2534602)

Formula C₂₀H₁₇F₃N₂O₂

MW 374.37

InChIKey NWJRFCIKVOWJED-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.5575

PSA 47.29

MR 97.1597

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.89445

PM7_Total_Energy_ev -5044.57616

PM7_Electronic_Energy_ev -32798.8952

PM7_Dipole_Debye 3.57084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 395.62

PM7_COSMO_Volue_cubic_ang 425.31

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 6.602

PM7_Global_Hardness_ev 3.301

PM7_Global_Softness_ev 0.3029385034837928

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -0.82525

PM7_Electrophilicity_ev 3.502950772493184

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

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

Canonical_SMILES COc1cccc(c1)NCc1coc(n1)/C=C/c1ccc(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/h2-11,13,24H,12H2,1H3

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

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;s15w16;;s14;s11;s14d15;s12s19;s9s15;s13s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s22;/rC:-3.757,-2.2165,0;3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;-2.7621,-2.318,0;-4.166,-1.2983,0;-2.5811,-.5924,0;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;-2.1721,-1.5106,0;-3.5801,-.4815,0;;1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;-4.9815,.5364,0;-.5889,-.8082,0;6.2895,3.4717,0;1.0014,0,0;-1.1777,-1.6165,0;.5007,1.5426,0;-3.9869,.432,0;5.9818,4.4232,0;6.5973,2.5203,0;7.241,3.7795,0;-4.0503,-2.6215,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-2.5587,-2.7748,0;-4.6634,-1.2475,0;-2.286,-.1887,0;-.7821,1.1062,0;2.1026,2.5726,0;2.6357,.9246,0;-5.0337,.0391,0;-4.9293,1.0336,0;-5.4787,.5886,0;-.1847,-1.1027,0;-.993,-.5138,0;-.975,-2.0735,0;

Duplicates CHEMBL5192229_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t0.sdf

Formula	C₂₀H₁₇F₃N₂O₂
MW	374.37
InChIKey	NWJRFCIKVOWJED-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.5575
PSA	47.29
MR	97.1597
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.89445
PM7_Total_Energy_ev	-5044.57616
PM7_Electronic_Energy_ev	-32798.8952
PM7_Dipole_Debye	3.57084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	395.62
PM7_COSMO_Volue_cubic_ang	425.31
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	6.602
PM7_Global_Hardness_ev	3.301
PM7_Global_Softness_ev	0.3029385034837928
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-0.82525
PM7_Electrophilicity_ev	3.502950772493184
OPENEYE_Name	3-methoxy-~{N}-[[2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazol-4-yl]methyl]aniline
SMILES	c1cc(cc(c1)OC)NCc2coc(n2)C=Cc3ccc(cc3)C(F)(F)F
Canonical_SMILES	COc1cccc(c1)NCc1coc(n1)/C=C/c1ccc(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/h2-11,13,24H,12H2,1H3
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/h2-11,13,24H,12H2,1H3/b10-7+
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;s15w16;;s14;s11;s14d15;s12s19;s9s15;s13s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s22;/rC:-3.757,-2.2165,0;3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;-2.7621,-2.318,0;-4.166,-1.2983,0;-2.5811,-.5924,0;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;-2.1721,-1.5106,0;-3.5801,-.4815,0;;1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;-4.9815,.5364,0;-.5889,-.8082,0;6.2895,3.4717,0;1.0014,0,0;-1.1777,-1.6165,0;.5007,1.5426,0;-3.9869,.432,0;5.9818,4.4232,0;6.5973,2.5203,0;7.241,3.7795,0;-4.0503,-2.6215,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-2.5587,-2.7748,0;-4.6634,-1.2475,0;-2.286,-.1887,0;-.7821,1.1062,0;2.1026,2.5726,0;2.6357,.9246,0;-5.0337,.0391,0;-4.9293,1.0336,0;-5.4787,.5886,0;-.1847,-1.1027,0;-.993,-.5138,0;-.975,-2.0735,0;
Duplicates	CHEMBL5192229_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192229_t0.sdf