CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187503_t0 (2529424)

Formula C₁₉H₁₄BrF₃N₂O

MW 423.24

InChIKey FHOQUVWQBVOKEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

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 6.24

logP 6.3114

PSA 38.06

MR 98.3677

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.61572

PM7_Total_Energy_ev -4808.54071

PM7_Electronic_Energy_ev -30903.28372

PM7_Dipole_Debye 4.99154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -1.513

PM7_COSMO_Area_square_ang 385.69

PM7_COSMO_Volue_cubic_ang 421.6

PM7_Electron_Affinity_ev 1.513

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 3.5426341832963786

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

SMILES c1ccc(c(c1)NCc2coc(n2)C=Cc3ccc(cc3)C(F)(F)F)Br

Canonical_SMILES Brc1ccccc1NCc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F

InChI 1/C19H14BrF3N2O/c20-16-3-1-2-4-17(16)24-11-15-12-26-18(25-15)10-7-13-5-8-14(9-6-13)19(21,22)23/h1-10,12,24H,11H2

InChI_3D 1S/C19H14BrF3N2O/c20-16-3-1-2-4-17(16)24-11-15-12-26-18(25-15)10-7-13-5-8-14(9-6-13)19(21,22)23/h1-10,12,24H,11H2/b10-7+

AuxInfo 1/0/N:2,1,8,7,3,4,16,5,6,17,18,9,10,11,14,13,12,15,19,26,23,24,25,21,20,22/E:(5,6)(8,9)(21,22,23)/rA:40nCCCCCCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;d9;;s10;s15w16;s14;s11;s14d15;s12s18;s9s15;s19;s19;s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s21;/rC:-3.756,-2.219,0;-4.1669,-1.3073,0;3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;-2.7616,-2.3248,0;-3.5774,-.4931,0;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;-2.1721,-1.5106,0;-2.577,-.5906,0;;1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;-.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;-1.9905,.2193,0;-4.0493,-2.624,0;-4.6643,-1.2565,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-2.5582,-2.7815,0;-3.7829,-.0373,0;-.7821,1.1062,0;2.1026,2.5726,0;2.6357,.9246,0;-.1847,-1.1027,0;-.993,-.5138,0;-.975,-2.0735,0;

Duplicates CHEMBL5187503_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t0.sdf

Formula	C₁₉H₁₄BrF₃N₂O
MW	423.24
InChIKey	FHOQUVWQBVOKEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
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	6.24
logP	6.3114
PSA	38.06
MR	98.3677
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.61572
PM7_Total_Energy_ev	-4808.54071
PM7_Electronic_Energy_ev	-30903.28372
PM7_Dipole_Debye	4.99154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-1.513
PM7_COSMO_Area_square_ang	385.69
PM7_COSMO_Volue_cubic_ang	421.6
PM7_Electron_Affinity_ev	1.513
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	3.5426341832963786
OPENEYE_Name	2-bromo-~{N}-[[2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazol-4-yl]methyl]aniline
SMILES	c1ccc(c(c1)NCc2coc(n2)C=Cc3ccc(cc3)C(F)(F)F)Br
Canonical_SMILES	Brc1ccccc1NCc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C19H14BrF3N2O/c20-16-3-1-2-4-17(16)24-11-15-12-26-18(25-15)10-7-13-5-8-14(9-6-13)19(21,22)23/h1-10,12,24H,11H2
InChI_3D	1S/C19H14BrF3N2O/c20-16-3-1-2-4-17(16)24-11-15-12-26-18(25-15)10-7-13-5-8-14(9-6-13)19(21,22)23/h1-10,12,24H,11H2/b10-7+
AuxInfo	1/0/N:2,1,8,7,3,4,16,5,6,17,18,9,10,11,14,13,12,15,19,26,23,24,25,21,20,22/E:(5,6)(8,9)(21,22,23)/rA:40nCCCCCCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;d9;;s10;s15w16;s14;s11;s14d15;s12s18;s9s15;s19;s19;s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s21;/rC:-3.756,-2.219,0;-4.1669,-1.3073,0;3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;-2.7616,-2.3248,0;-3.5774,-.4931,0;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;-2.1721,-1.5106,0;-2.577,-.5906,0;;1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;-.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;-1.9905,.2193,0;-4.0493,-2.624,0;-4.6643,-1.2565,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-2.5582,-2.7815,0;-3.7829,-.0373,0;-.7821,1.1062,0;2.1026,2.5726,0;2.6357,.9246,0;-.1847,-1.1027,0;-.993,-.5138,0;-.975,-2.0735,0;
Duplicates	CHEMBL5187503_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t0.sdf