CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192353 (2534724)

Formula C₁₈H₂₀F₄N₂O₂

MW 372.37

InChIKey NNBTXTCQWFVMGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.3163

PSA 40.62

MR 94.6635

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.0176

PM7_Total_Energy_ev -5306.80904

PM7_Electronic_Energy_ev -37366.92374

PM7_Dipole_Debye 3.80036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 354.08

PM7_COSMO_Volue_cubic_ang 407.03

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 2.9198240299523484

OPENEYE_Name 1-methyl-4-[4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]benzoyl]piperazin-2-one

SMILES c1cc(ccc1C(=O)N2CC(=O)N(CC2)C)C3C(C(CC(C3F)F)F)F

Canonical_SMILES F[C@@H]1C[C@H](F)[C@@H]([C@@H]([C@@H]1F)c1ccc(cc1)C(=O)N1CCN(C(=O)C1)C)F

InChI 1/C18H20F4N2O2/c1-23-6-7-24(9-14(23)25)18(26)11-4-2-10(3-5-11)15-16(21)12(19)8-13(20)17(15)22/h2-5,12-13,15-17H,6-9H2,1H3

InChI_3D 1S/C18H20F4N2O2/c1-23-6-7-24(9-14(23)25)18(26)11-4-2-10(3-5-11)15-16(21)12(19)8-13(20)17(15)22/h2-5,12-13,15-17H,6-9H2,1H3/t12-,13+,15-,16-,17+

AuxInfo 1/0/N:18,3,4,1,2,11,12,10,9,6,5,14,15,7,13,16,17,8,23,24,25,26,19,20,21,22/E:(2,3)(4,5)(12,13)(16,17)(19,20)(21,22)/rA:46cCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;;;s11;s6;s10;s10;s13s14;s13s15;;s7s11s18;s8s9s12;d7;d8;s14;s15;s16;s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:2.38,4.3876,0;3.2475,2.8851,0;3.2506,4.8902,0;4.1181,3.3877,0;2.3829,3.3876,0;4.124,4.3928,0;;.8674,2.5126,0;0,1.0051,0;7.6161,4.9304,0;1.7348,0,0;1.7348,1.0051,0;5.6395,5.2678,0;7.2677,5.8677,0;6.973,4.1578,0;6.2826,6.0404,0;5.9815,4.3226,0;.8674,-1.4976,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;.0014,3.0126,0;7.2647,6.8677,0;7.842,3.6629,0;5.4151,6.5378,0;5.9874,3.3226,0;1.9467,4.637,0;3.2468,2.3851,0;3.2491,5.3902,0;4.5503,3.1364,0;-.4922,.9173,0;-.1728,1.4743,0;8.0476,5.1829,0;7.9394,4.5489,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;5.3174,5.6502,0;7.7596,5.957,0;6.8057,3.6866,0;6.4527,6.5106,0;5.4892,4.2348,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;

Duplicates CHEMBL5192353

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192353.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192353.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192353.sdf

Formula	C₁₈H₂₀F₄N₂O₂
MW	372.37
InChIKey	NNBTXTCQWFVMGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.3163
PSA	40.62
MR	94.6635
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.0176
PM7_Total_Energy_ev	-5306.80904
PM7_Electronic_Energy_ev	-37366.92374
PM7_Dipole_Debye	3.80036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	354.08
PM7_COSMO_Volue_cubic_ang	407.03
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	2.9198240299523484
OPENEYE_Name	1-methyl-4-[4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]benzoyl]piperazin-2-one
SMILES	c1cc(ccc1C(=O)N2CC(=O)N(CC2)C)C3C(C(CC(C3F)F)F)F
Canonical_SMILES	F[C@@H]1C[C@H](F)[C@@H]([C@@H]([C@@H]1F)c1ccc(cc1)C(=O)N1CCN(C(=O)C1)C)F
InChI	1/C18H20F4N2O2/c1-23-6-7-24(9-14(23)25)18(26)11-4-2-10(3-5-11)15-16(21)12(19)8-13(20)17(15)22/h2-5,12-13,15-17H,6-9H2,1H3
InChI_3D	1S/C18H20F4N2O2/c1-23-6-7-24(9-14(23)25)18(26)11-4-2-10(3-5-11)15-16(21)12(19)8-13(20)17(15)22/h2-5,12-13,15-17H,6-9H2,1H3/t12-,13+,15-,16-,17+
AuxInfo	1/0/N:18,3,4,1,2,11,12,10,9,6,5,14,15,7,13,16,17,8,23,24,25,26,19,20,21,22/E:(2,3)(4,5)(12,13)(16,17)(19,20)(21,22)/rA:46cCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;;;s11;s6;s10;s10;s13s14;s13s15;;s7s11s18;s8s9s12;d7;d8;s14;s15;s16;s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:2.38,4.3876,0;3.2475,2.8851,0;3.2506,4.8902,0;4.1181,3.3877,0;2.3829,3.3876,0;4.124,4.3928,0;;.8674,2.5126,0;0,1.0051,0;7.6161,4.9304,0;1.7348,0,0;1.7348,1.0051,0;5.6395,5.2678,0;7.2677,5.8677,0;6.973,4.1578,0;6.2826,6.0404,0;5.9815,4.3226,0;.8674,-1.4976,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;.0014,3.0126,0;7.2647,6.8677,0;7.842,3.6629,0;5.4151,6.5378,0;5.9874,3.3226,0;1.9467,4.637,0;3.2468,2.3851,0;3.2491,5.3902,0;4.5503,3.1364,0;-.4922,.9173,0;-.1728,1.4743,0;8.0476,5.1829,0;7.9394,4.5489,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;5.3174,5.6502,0;7.7596,5.957,0;6.8057,3.6866,0;6.4527,6.5106,0;5.4892,4.2348,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;
Duplicates	CHEMBL5192353
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192353.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192353.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192353.sdf