CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100891_s0_p0 (936)

Formula C₂₂H₂₄F₂N₂O₂

MW 386.44

InChIKey YZFUSZSLQIVBJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.65

PSA 40.62

MR 111.425

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.97067

PM7_Total_Energy_ev -4920.21542

PM7_Electronic_Energy_ev -38375.74559

PM7_Dipole_Debye 2.05018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 390.19

PM7_COSMO_Volue_cubic_ang 472.85

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 2.9561016591159546

OPENEYE_Name 4-[(1~{S},2~{R})-4-(4-fluorobenzoyl)-2-methyl-piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one

SMILES c1cc(ccc1C(=O)CCCN2CCN(CC2C)C(=O)c3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCCN1CCN(C[C@H]1C)C(=O)c1ccc(cc1)F

InChI 1/C22H24F2N2O2/c1-16-15-26(22(28)18-6-10-20(24)11-7-18)14-13-25(16)12-2-3-21(27)17-4-8-19(23)9-5-17/h4-11,16H,2-3,12-15H2,1H3

InChI_3D 1S/C22H24F2N2O2/c1-16-15-26(22(28)18-6-10-20(24)11-7-18)14-13-25(16)12-2-3-21(27)17-4-8-19(23)9-5-17/h4-11,16H,2-3,12-15H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:19,21,20,1,2,3,4,5,6,7,8,22,16,15,17,18,9,10,11,12,13,14,27,28,24,23,25,26/E:(4,5)(6,7)(8,9)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;;s17;s18;s13;s20;s21;s14s15s17;s16s18s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.7305,7.0126,0;2.598,5.5101,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;2.6011,7.5152,0;3.4686,6.0127,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;1.7334,6.0126,0;-.6481,-2.3726,0;3.4745,7.0178,0;-2.3892,-3.3778,0;.8674,5.5126,0;.8674,-1.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4576,.6979,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,6.0126,0;1.7334,-1.9976,0;4.3405,7.5178,0;-3.2552,-3.8778,0;1.2971,7.262,0;2.5973,5.0101,0;-.2119,-3.622,0;-1.512,-1.3701,0;2.5996,8.0152,0;3.9008,5.7614,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL100891_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p0.sdf

Formula	C₂₂H₂₄F₂N₂O₂
MW	386.44
InChIKey	YZFUSZSLQIVBJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.65
PSA	40.62
MR	111.425
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.97067
PM7_Total_Energy_ev	-4920.21542
PM7_Electronic_Energy_ev	-38375.74559
PM7_Dipole_Debye	2.05018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	390.19
PM7_COSMO_Volue_cubic_ang	472.85
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	2.9561016591159546
OPENEYE_Name	4-[(1~{S},2~{R})-4-(4-fluorobenzoyl)-2-methyl-piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILES	c1cc(ccc1C(=O)CCCN2CCN(CC2C)C(=O)c3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCCN1CCN(C[C@H]1C)C(=O)c1ccc(cc1)F
InChI	1/C22H24F2N2O2/c1-16-15-26(22(28)18-6-10-20(24)11-7-18)14-13-25(16)12-2-3-21(27)17-4-8-19(23)9-5-17/h4-11,16H,2-3,12-15H2,1H3
InChI_3D	1S/C22H24F2N2O2/c1-16-15-26(22(28)18-6-10-20(24)11-7-18)14-13-25(16)12-2-3-21(27)17-4-8-19(23)9-5-17/h4-11,16H,2-3,12-15H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:19,21,20,1,2,3,4,5,6,7,8,22,16,15,17,18,9,10,11,12,13,14,27,28,24,23,25,26/E:(4,5)(6,7)(8,9)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;;s17;s18;s13;s20;s21;s14s15s17;s16s18s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.7305,7.0126,0;2.598,5.5101,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;2.6011,7.5152,0;3.4686,6.0127,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;1.7334,6.0126,0;-.6481,-2.3726,0;3.4745,7.0178,0;-2.3892,-3.3778,0;.8674,5.5126,0;.8674,-1.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4576,.6979,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,6.0126,0;1.7334,-1.9976,0;4.3405,7.5178,0;-3.2552,-3.8778,0;1.2971,7.262,0;2.5973,5.0101,0;-.2119,-3.622,0;-1.512,-1.3701,0;2.5996,8.0152,0;3.9008,5.7614,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL100891_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p0.sdf