CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198579 (2541506)

Formula C₂₀H₂₀F₄N₂O

MW 380.39

InChIKey UZIMSOKCJMBTMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

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 2.81

logP 4.1935

PSA 33.2

MR 93.7125

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.13577

PM7_Total_Energy_ev -5256.61675

PM7_Electronic_Energy_ev -37350.38659

PM7_Dipole_Debye 3.74434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 367.64

PM7_COSMO_Volue_cubic_ang 430.26

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -5.0505

PM7_Electronigativity_ev 5.0505

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 2.8624789866457188

OPENEYE_Name ~{N}-methyl-~{N}-(3-pyridylmethyl)-4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]benzamide

SMILES c1cc(cnc1)CN(C(=O)c2ccc(cc2)C3C(C(CC(C3F)F)F)F)C

Canonical_SMILES F[C@@H]1C[C@H](F)[C@@H]([C@@H]([C@@H]1F)c1ccc(cc1)C(=O)N(Cc1cccnc1)C)F

InChI 1/C20H20F4N2O/c1-26(11-12-3-2-8-25-10-12)20(27)14-6-4-13(5-7-14)17-18(23)15(21)9-16(22)19(17)24/h2-8,10,15-19H,9,11H2,1H3

InChI_3D 1S/C20H20F4N2O/c1-26(11-12-3-2-8-25-10-12)20(27)14-6-4-13(5-7-14)17-18(23)15(21)9-16(22)19(17)24/h2-8,10,15-19H,9,11H2,1H3/t15-,16+,17-,18-,19+

AuxInfo 1/0/N:19,1,6,4,5,2,3,7,13,8,20,11,10,9,15,16,14,17,18,12,24,25,26,27,21,22,23/E:(4,5)(6,7)(15,16)(18,19)(21,22)(23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;s9;;s10;s13;s13;s14s15;s14s16;;s11;d7s8;s12s19s20;d12;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;/rC:-.8675,.4975,0;5.8444,-.3822,0;4.9748,-1.8835,0;6.7142,-.8861,0;5.8446,-2.3873,0;;-.8675,1.5027,0;.8675,1.5027,0;4.9791,-.8835,0;6.7187,-1.8912,0;.8675,.4975,0;3.4648,-.0063,0;8.9263,-4.6499,0;8.233,-2.7684,0;9.565,-3.8803,0;7.936,-4.4778,0;9.2234,-2.9405,0;7.5843,-3.5362,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;3.4663,.9937,0;10.4303,-3.379,0;7.9404,-5.4778,0;9.2218,-1.9405,0;6.7205,-4.04,0;-1.3001,.2469,0;5.8444,.1178,0;4.541,-2.1322,0;7.1469,-.6354,0;5.8424,-2.8873,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.3604,-4.8979,0;8.7569,-5.1203,0;8.4038,-2.2985,0;9.8877,-4.2623,0;7.4441,-4.5678,0;9.7157,-2.8534,0;7.2627,-3.1533,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.4822,-.4364,0;

Duplicates CHEMBL5198579

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198579.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198579.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198579.sdf

Formula	C₂₀H₂₀F₄N₂O
MW	380.39
InChIKey	UZIMSOKCJMBTMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
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	2.81
logP	4.1935
PSA	33.2
MR	93.7125
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.13577
PM7_Total_Energy_ev	-5256.61675
PM7_Electronic_Energy_ev	-37350.38659
PM7_Dipole_Debye	3.74434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	367.64
PM7_COSMO_Volue_cubic_ang	430.26
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-5.0505
PM7_Electronigativity_ev	5.0505
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	2.8624789866457188
OPENEYE_Name	~{N}-methyl-~{N}-(3-pyridylmethyl)-4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]benzamide
SMILES	c1cc(cnc1)CN(C(=O)c2ccc(cc2)C3C(C(CC(C3F)F)F)F)C
Canonical_SMILES	F[C@@H]1C[C@H](F)[C@@H]([C@@H]([C@@H]1F)c1ccc(cc1)C(=O)N(Cc1cccnc1)C)F
InChI	1/C20H20F4N2O/c1-26(11-12-3-2-8-25-10-12)20(27)14-6-4-13(5-7-14)17-18(23)15(21)9-16(22)19(17)24/h2-8,10,15-19H,9,11H2,1H3
InChI_3D	1S/C20H20F4N2O/c1-26(11-12-3-2-8-25-10-12)20(27)14-6-4-13(5-7-14)17-18(23)15(21)9-16(22)19(17)24/h2-8,10,15-19H,9,11H2,1H3/t15-,16+,17-,18-,19+
AuxInfo	1/0/N:19,1,6,4,5,2,3,7,13,8,20,11,10,9,15,16,14,17,18,12,24,25,26,27,21,22,23/E:(4,5)(6,7)(15,16)(18,19)(21,22)(23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;s9;;s10;s13;s13;s14s15;s14s16;;s11;d7s8;s12s19s20;d12;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;/rC:-.8675,.4975,0;5.8444,-.3822,0;4.9748,-1.8835,0;6.7142,-.8861,0;5.8446,-2.3873,0;;-.8675,1.5027,0;.8675,1.5027,0;4.9791,-.8835,0;6.7187,-1.8912,0;.8675,.4975,0;3.4648,-.0063,0;8.9263,-4.6499,0;8.233,-2.7684,0;9.565,-3.8803,0;7.936,-4.4778,0;9.2234,-2.9405,0;7.5843,-3.5362,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;3.4663,.9937,0;10.4303,-3.379,0;7.9404,-5.4778,0;9.2218,-1.9405,0;6.7205,-4.04,0;-1.3001,.2469,0;5.8444,.1178,0;4.541,-2.1322,0;7.1469,-.6354,0;5.8424,-2.8873,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.3604,-4.8979,0;8.7569,-5.1203,0;8.4038,-2.2985,0;9.8877,-4.2623,0;7.4441,-4.5678,0;9.7157,-2.8534,0;7.2627,-3.1533,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.4822,-.4364,0;
Duplicates	CHEMBL5198579
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198579.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198579.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198579.sdf