CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187503_t1 (2529425)

Formula C₁₉H₁₄BrF₃N₂O

MW 423.24

InChIKey HDHIJZHFLRCLAH-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 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 5.9917

PSA 38.39

MR 97.161

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.11787

PM7_Total_Energy_ev -4808.76322

PM7_Electronic_Energy_ev -30523.23097

PM7_Dipole_Debye 3.00147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 387.18

PM7_COSMO_Volue_cubic_ang 425.9

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 3.0615104821802936

OPENEYE_Name (~{E})-~{N}-(2-bromophenyl)-1-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]oxazol-4-yl]methanimine

SMILES c1ccc(c(c1)N=Cc2coc(n2)CCc3ccc(cc3)C(F)(F)F)Br

Canonical_SMILES Brc1ccccc1/N=C/c1coc(n1)CCc1ccc(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/h1-6,8-9,11-12H,7,10H2

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/h1-6,8-9,11-12H,7,10H2/b24-11+

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;s15s16;s14;s11;s14d15;s12w18;s9s15;s19;s19;s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;/rC:-.9507,-4.2565,0;-1.9457,-4.1564,0;4.3739,2.8537,0;4.9078,1.2029,0;5.3303,3.163,0;5.8642,1.5122,0;-.3619,-3.4482,0;-2.356,-3.2388,0;-.3065,.9519,0;4.1675,1.8752,0;6.0803,2.4939,0;-.7722,-2.5306,0;-1.7714,-2.4212,0;;1.3131,.9519,0;3.216,1.5674,0;2.2646,1.2597,0;-.5889,-.8082,0;7.0318,2.8016,0;1.0014,0,0;-.1833,-1.7223,0;.5007,1.5426,0;6.724,3.7531,0;7.3395,1.8502,0;7.9833,3.1094,0;-2.1796,-1.5083,0;-.7466,-4.7129,0;-2.2384,-4.5619,0;4.0023,3.1882,0;4.8025,.7141,0;5.4335,3.6523,0;6.2344,1.1761,0;.1354,-3.5004,0;-2.8535,-3.1888,0;-.7821,1.1062,0;3.3699,1.0917,0;3.0622,2.0431,0;2.1107,1.7354,0;2.4184,.7839,0;-1.086,-.7553,0;

Duplicates CHEMBL5187503_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t1.sdf

Formula	C₁₉H₁₄BrF₃N₂O
MW	423.24
InChIKey	HDHIJZHFLRCLAH-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	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	5.9917
PSA	38.39
MR	97.161
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.11787
PM7_Total_Energy_ev	-4808.76322
PM7_Electronic_Energy_ev	-30523.23097
PM7_Dipole_Debye	3.00147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	387.18
PM7_COSMO_Volue_cubic_ang	425.9
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	3.0615104821802936
OPENEYE_Name	(~{E})-~{N}-(2-bromophenyl)-1-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]oxazol-4-yl]methanimine
SMILES	c1ccc(c(c1)N=Cc2coc(n2)CCc3ccc(cc3)C(F)(F)F)Br
Canonical_SMILES	Brc1ccccc1/N=C/c1coc(n1)CCc1ccc(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/h1-6,8-9,11-12H,7,10H2
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/h1-6,8-9,11-12H,7,10H2/b24-11+
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;s15s16;s14;s11;s14d15;s12w18;s9s15;s19;s19;s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;/rC:-.9507,-4.2565,0;-1.9457,-4.1564,0;4.3739,2.8537,0;4.9078,1.2029,0;5.3303,3.163,0;5.8642,1.5122,0;-.3619,-3.4482,0;-2.356,-3.2388,0;-.3065,.9519,0;4.1675,1.8752,0;6.0803,2.4939,0;-.7722,-2.5306,0;-1.7714,-2.4212,0;;1.3131,.9519,0;3.216,1.5674,0;2.2646,1.2597,0;-.5889,-.8082,0;7.0318,2.8016,0;1.0014,0,0;-.1833,-1.7223,0;.5007,1.5426,0;6.724,3.7531,0;7.3395,1.8502,0;7.9833,3.1094,0;-2.1796,-1.5083,0;-.7466,-4.7129,0;-2.2384,-4.5619,0;4.0023,3.1882,0;4.8025,.7141,0;5.4335,3.6523,0;6.2344,1.1761,0;.1354,-3.5004,0;-2.8535,-3.1888,0;-.7821,1.1062,0;3.3699,1.0917,0;3.0622,2.0431,0;2.1107,1.7354,0;2.4184,.7839,0;-1.086,-.7553,0;
Duplicates	CHEMBL5187503_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187503_t1.sdf