CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197097 (2539949)

Formula C₁₅H₁₃F₃N₂O

MW 294.28

InChIKey KWOXBSUGDNAEGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 3.30578

PSA 45.38

MR 73.835

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.70109

PM7_Total_Energy_ev -4081.03714

PM7_Electronic_Energy_ev -25603.80436

PM7_Dipole_Debye 5.41818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev -1.72

PM7_COSMO_Area_square_ang 289.28

PM7_COSMO_Volue_cubic_ang 324.9

PM7_Electron_Affinity_ev 1.72

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -5.803

PM7_Electronigativity_ev 5.803

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 4.123782635317169

OPENEYE_Name 4-[(3~{a}~{S},7~{a}~{S})-3~{a},4,5,6,7,7~{a}-hexahydro-1,2-benzoxazol-3-yl]-2-(trifluoromethyl)benzonitrile

SMILES C(#N)c1ccc(cc1C(F)(F)F)C2=NOC3C2CCCC3

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)C1=NO[C@@H]2[C@H]1CCCC2

InChI 1/C15H13F3N2O/c16-15(17,18)12-7-9(5-6-10(12)8-19)14-11-3-1-2-4-13(11)21-20-14/h5-7,11,13H,1-4H2

InChI_3D 1S/C15H13F3N2O/c16-15(17,18)12-7-9(5-6-10(12)8-19)14-11-3-1-2-4-13(11)21-20-14/h5-7,11,13H,1-4H2/t11-,13+/m1/s1

AuxInfo 1/0/N:9,10,11,12,3,2,4,1,6,5,13,7,14,8,15,19,20,21,16,17,18/E:(16,17,18)/rA:34cCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHH/rB:;d2;;s1s2;s3d4;s4d5;s6;;s9;s9;s10;s8s11;s12s13;s7;t1;d8;s14s17;s15;s15;s15;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:3.9353,-4.1205,0;4.2938,-2.4228,0;3.9806,-1.4731,0;2.3312,-2.0116,0;3.6222,-3.1708,0;3.0028,-1.2637,0;2.6375,-2.969,0;2.6938,-.3126,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;1.9694,-3.713,0;4.2485,-5.0702,0;3.2858,.5022,0;2.6938,1.3168,0;2.7135,-4.3811,0;1.2253,-3.045,0;1.3013,-4.4571,0;4.7831,-2.5254,0;4.3147,-1.101,0;1.8423,-1.9069,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;1.7898,1.5029,0;

Duplicates CHEMBL5197097

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197097.sdf

Formula	C₁₅H₁₃F₃N₂O
MW	294.28
InChIKey	KWOXBSUGDNAEGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	3.30578
PSA	45.38
MR	73.835
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.70109
PM7_Total_Energy_ev	-4081.03714
PM7_Electronic_Energy_ev	-25603.80436
PM7_Dipole_Debye	5.41818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	-1.72
PM7_COSMO_Area_square_ang	289.28
PM7_COSMO_Volue_cubic_ang	324.9
PM7_Electron_Affinity_ev	1.72
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-5.803
PM7_Electronigativity_ev	5.803
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	4.123782635317169
OPENEYE_Name	4-[(3~{a}~{S},7~{a}~{S})-3~{a},4,5,6,7,7~{a}-hexahydro-1,2-benzoxazol-3-yl]-2-(trifluoromethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1C(F)(F)F)C2=NOC3C2CCCC3
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)C1=NO[C@@H]2[C@H]1CCCC2
InChI	1/C15H13F3N2O/c16-15(17,18)12-7-9(5-6-10(12)8-19)14-11-3-1-2-4-13(11)21-20-14/h5-7,11,13H,1-4H2
InChI_3D	1S/C15H13F3N2O/c16-15(17,18)12-7-9(5-6-10(12)8-19)14-11-3-1-2-4-13(11)21-20-14/h5-7,11,13H,1-4H2/t11-,13+/m1/s1
AuxInfo	1/0/N:9,10,11,12,3,2,4,1,6,5,13,7,14,8,15,19,20,21,16,17,18/E:(16,17,18)/rA:34cCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHH/rB:;d2;;s1s2;s3d4;s4d5;s6;;s9;s9;s10;s8s11;s12s13;s7;t1;d8;s14s17;s15;s15;s15;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:3.9353,-4.1205,0;4.2938,-2.4228,0;3.9806,-1.4731,0;2.3312,-2.0116,0;3.6222,-3.1708,0;3.0028,-1.2637,0;2.6375,-2.969,0;2.6938,-.3126,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;1.9694,-3.713,0;4.2485,-5.0702,0;3.2858,.5022,0;2.6938,1.3168,0;2.7135,-4.3811,0;1.2253,-3.045,0;1.3013,-4.4571,0;4.7831,-2.5254,0;4.3147,-1.101,0;1.8423,-1.9069,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;1.7898,1.5029,0;
Duplicates	CHEMBL5197097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197097.sdf