CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193804_t0 (2536351)

Formula C₁₉H₁₄F₄N₂O

MW 362.33

InChIKey LQTGHMBQDOQFCW-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 5.58

logP 5.688

PSA 38.06

MR 90.6257

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.22327

PM7_Total_Energy_ev -5051.79479

PM7_Electronic_Energy_ev -30880.19399

PM7_Dipole_Debye 4.76427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -1.602

PM7_COSMO_Area_square_ang 373.73

PM7_COSMO_Volue_cubic_ang 400.29

PM7_Electron_Affinity_ev 1.602

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 6.618

PM7_Global_Hardness_ev 3.309

PM7_Global_Softness_ev 0.3022061045633122

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -0.82725

PM7_Electrophilicity_ev 3.6442914777878515

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

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

Canonical_SMILES Fc1ccc(cc1)NCc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F

InChI 1/C19H14F4N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-10,12,24H,11H2

InChI_3D 1S/C19H14F4N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-10,12,24H,11H2/b10-3+

AuxInfo 1/0/N:1,2,16,3,4,7,8,5,6,17,18,9,10,11,13,12,14,15,19,23,24,25,26,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(21,22,23)/rA:40nCCCCCCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9;;s10;s15w16;s14;s11;s14d15;s12s18;s9s15;s13;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s21;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;-2.7586,-2.3206,0;-2.575,-.5953,0;-3.7582,-2.2142,0;-3.5745,-.4889,0;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;-2.1721,-1.5106,0;-4.1712,-1.2978,0;;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;-5.1656,-1.192,0;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;-2.5552,-2.7773,0;-2.28,-.1916,0;-4.0514,-2.6192,0;-3.7759,-.0313,0;-.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 CHEMBL5193804_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193804_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193804_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193804_t0.sdf

Formula	C₁₉H₁₄F₄N₂O
MW	362.33
InChIKey	LQTGHMBQDOQFCW-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	5.58
logP	5.688
PSA	38.06
MR	90.6257
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.22327
PM7_Total_Energy_ev	-5051.79479
PM7_Electronic_Energy_ev	-30880.19399
PM7_Dipole_Debye	4.76427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-1.602
PM7_COSMO_Area_square_ang	373.73
PM7_COSMO_Volue_cubic_ang	400.29
PM7_Electron_Affinity_ev	1.602
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	6.618
PM7_Global_Hardness_ev	3.309
PM7_Global_Softness_ev	0.3022061045633122
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-0.82725
PM7_Electrophilicity_ev	3.6442914777878515
OPENEYE_Name	4-fluoro-~{N}-[[2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazol-4-yl]methyl]aniline
SMILES	c1cc(ccc1C=Cc2nc(co2)CNc3ccc(cc3)F)C(F)(F)F
Canonical_SMILES	Fc1ccc(cc1)NCc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C19H14F4N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-10,12,24H,11H2
InChI_3D	1S/C19H14F4N2O/c20-15-6-8-16(9-7-15)24-11-17-12-26-18(25-17)10-3-13-1-4-14(5-2-13)19(21,22)23/h1-10,12,24H,11H2/b10-3+
AuxInfo	1/0/N:1,2,16,3,4,7,8,5,6,17,18,9,10,11,13,12,14,15,19,23,24,25,26,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(21,22,23)/rA:40nCCCCCCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9;;s10;s15w16;s14;s11;s14d15;s12s18;s9s15;s13;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s21;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;-2.7586,-2.3206,0;-2.575,-.5953,0;-3.7582,-2.2142,0;-3.5745,-.4889,0;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;-2.1721,-1.5106,0;-4.1712,-1.2978,0;;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;-5.1656,-1.192,0;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;-2.5552,-2.7773,0;-2.28,-.1916,0;-4.0514,-2.6192,0;-3.7759,-.0313,0;-.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	CHEMBL5193804_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193804_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193804_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193804_t0.sdf