CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190798 (2533057)

Formula C₁₆H₁₂F₆N₂O

MW 362.28

InChIKey ZJHNJGXBWZRDHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.3247

PSA 33.2

MR 77.942

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.92479

PM7_Total_Energy_ev -5589.47459

PM7_Electronic_Energy_ev -35419.78467

PM7_Dipole_Debye 6.33223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 329.44

PM7_COSMO_Volue_cubic_ang 378.15

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.3784725903237907

OPENEYE_Name 2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(2-pyridyl)acetamide

SMILES c1ccnc(c1)N(C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)C

Canonical_SMILES O=C(N(c1ccccn1)C)Cc1ccc(cc1C(F)(F)F)C(F)(F)F

InChI 1/C16H12F6N2O/c1-24(13-4-2-3-7-23-13)14(25)8-10-5-6-11(15(17,18)19)9-12(10)16(20,21)22/h2-7,9H,8H2,1H3

InChI_3D 1S/C16H12F6N2O/c1-24(13-4-2-3-7-23-13)14(25)8-10-5-6-11(15(17,18)19)9-12(10)16(20,21)22/h2-7,9H,8H2,1H3

AuxInfo 1/0/N:13,1,2,5,4,3,7,14,6,9,8,10,11,12,15,16,20,21,22,23,24,25,17,18,19/E:(17,18,19)(20,21,22)/rA:37nCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;;;s9s12;s8;s10;d7s11;s11s12s13;d12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;/rC:;-.8675,.4975,0;5.8527,4.3683,0;4.9852,3.8708,0;.8675,.4975,0;6.7202,2.8656,0;-.8675,1.5027,0;6.7202,3.8708,0;4.9852,2.8656,0;5.8527,2.3579,0;.8675,1.5027,0;2.5995,1.4976,0;1.7379,3.0001,0;3.467,1.995,0;7.5855,4.372,0;5.8527,1.3579,0;0,2.0104,0;1.735,2.0001,0;2.5966,.4976,0;8.0867,3.5067,0;7.0842,5.2373,0;8.4508,4.8733,0;4.8527,1.3579,0;6.8527,1.3579,0;5.8527,.3579,0;0,-.5,0;-1.3001,.2469,0;5.8527,4.8683,0;4.5525,4.1214,0;1.3001,.2469,0;7.1539,2.6168,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.2183,2.4288,0;3.7158,1.5613,0;

Duplicates CHEMBL5190798

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190798.sdf

Formula	C₁₆H₁₂F₆N₂O
MW	362.28
InChIKey	ZJHNJGXBWZRDHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.3247
PSA	33.2
MR	77.942
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.92479
PM7_Total_Energy_ev	-5589.47459
PM7_Electronic_Energy_ev	-35419.78467
PM7_Dipole_Debye	6.33223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	329.44
PM7_COSMO_Volue_cubic_ang	378.15
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.3784725903237907
OPENEYE_Name	2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(2-pyridyl)acetamide
SMILES	c1ccnc(c1)N(C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	O=C(N(c1ccccn1)C)Cc1ccc(cc1C(F)(F)F)C(F)(F)F
InChI	1/C16H12F6N2O/c1-24(13-4-2-3-7-23-13)14(25)8-10-5-6-11(15(17,18)19)9-12(10)16(20,21)22/h2-7,9H,8H2,1H3
InChI_3D	1S/C16H12F6N2O/c1-24(13-4-2-3-7-23-13)14(25)8-10-5-6-11(15(17,18)19)9-12(10)16(20,21)22/h2-7,9H,8H2,1H3
AuxInfo	1/0/N:13,1,2,5,4,3,7,14,6,9,8,10,11,12,15,16,20,21,22,23,24,25,17,18,19/E:(17,18,19)(20,21,22)/rA:37nCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;;;s9s12;s8;s10;d7s11;s11s12s13;d12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;/rC:;-.8675,.4975,0;5.8527,4.3683,0;4.9852,3.8708,0;.8675,.4975,0;6.7202,2.8656,0;-.8675,1.5027,0;6.7202,3.8708,0;4.9852,2.8656,0;5.8527,2.3579,0;.8675,1.5027,0;2.5995,1.4976,0;1.7379,3.0001,0;3.467,1.995,0;7.5855,4.372,0;5.8527,1.3579,0;0,2.0104,0;1.735,2.0001,0;2.5966,.4976,0;8.0867,3.5067,0;7.0842,5.2373,0;8.4508,4.8733,0;4.8527,1.3579,0;6.8527,1.3579,0;5.8527,.3579,0;0,-.5,0;-1.3001,.2469,0;5.8527,4.8683,0;4.5525,4.1214,0;1.3001,.2469,0;7.1539,2.6168,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.2183,2.4288,0;3.7158,1.5613,0;
Duplicates	CHEMBL5190798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190798.sdf