CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102119_p0 (2284)

Formula C₃₄H₃₄F₄N₂O₂

MW 578.65

InChIKey NNPGQYMXSXYOPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.93

logP 6.6486

PSA 24.94

MR 161.642

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.03954

PM7_Total_Energy_ev -7458.45313

PM7_Electronic_Energy_ev -69948.73407

PM7_Dipole_Debye 0.15392

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 566.63

PM7_COSMO_Volue_cubic_ang 704.09

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.4013355611824285

OPENEYE_Name 1,4-bis[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine

SMILES c1cc(ccc1C(c2ccc(cc2)F)OCCN3CCN(CC3)CCOC(c4ccc(cc4)F)c5ccc(cc5)F)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCOC(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C34H34F4N2O2/c35-29-9-1-25(2-10-29)33(26-3-11-30(36)12-4-26)41-23-21-39-17-19-40(20-18-39)22-24-42-34(27-5-13-31(37)14-6-27)28-7-15-32(38)16-8-28/h1-16,33-34H,17-24H2

InChI_3D 1S/C34H34F4N2O2/c35-29-9-1-25(2-10-29)33(26-3-11-30(36)12-4-26)41-23-21-39-17-19-40(20-18-39)22-24-42-34(27-5-13-31(37)14-6-27)28-7-15-32(38)16-8-28/h1-16,33-34H,17-24H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,27,28,29,30,31,32,17,18,19,20,21,22,23,24,33,34,39,40,41,42,35,36,37,38/E:(1,2,3,4,5,6,7,8)(9,10,11,12,13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26,27,28)(29,30,31,32)(33,34)(35,36,37,38)(39,40)(41,42)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;s2;d3;s4;d5;s6;d7;s8;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13d14;s15d16;;;s25;s26;;;s29;s30;s17s18;s19s20;s25s26s29;s27s28s30;s31s33;s32s34;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:-.6301,-5.3651,0;-.6301,-3.6301,0;2.3649,-3.6301,0;2.3649,-5.3651,0;2.3649,6.3801,0;2.3649,4.6451,0;-.6301,4.6451,0;-.6301,6.3801,0;-1.6353,-5.3651,0;-1.6353,-3.6301,0;3.3701,-3.6301,0;3.3701,-5.3651,0;3.3701,6.3801,0;3.3701,4.6451,0;-1.6353,4.6451,0;-1.6353,6.3801,0;-.1326,-4.4976,0;1.8674,-4.4976,0;1.8674,5.5126,0;-.1326,5.5126,0;-2.143,-4.4976,0;3.8778,-4.4976,0;3.8778,5.5126,0;-2.143,5.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-4.4976,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-3.4976,0;.8674,4.5126,0;-3.143,-4.4976,0;4.8778,-4.4976,0;4.8778,5.5126,0;-3.143,5.5126,0;-.3795,-5.7977,0;-.3795,-3.1974,0;2.1143,-3.1975,0;2.1143,-5.7978,0;2.1143,6.8127,0;2.1143,4.2124,0;-.3795,4.2125,0;-.3795,6.8128,0;-1.884,-5.7988,0;-1.884,-3.1964,0;3.6188,-3.1964,0;3.6188,-5.7989,0;3.6188,6.8138,0;3.6188,4.2114,0;-1.884,4.2114,0;-1.884,6.8138,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,-4.9976,0;.8674,6.0126,0;

Duplicates CHEMBL102119_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p0.sdf

Formula	C₃₄H₃₄F₄N₂O₂
MW	578.65
InChIKey	NNPGQYMXSXYOPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.93
logP	6.6486
PSA	24.94
MR	161.642
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.03954
PM7_Total_Energy_ev	-7458.45313
PM7_Electronic_Energy_ev	-69948.73407
PM7_Dipole_Debye	0.15392
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	566.63
PM7_COSMO_Volue_cubic_ang	704.09
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.4013355611824285
OPENEYE_Name	1,4-bis[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine
SMILES	c1cc(ccc1C(c2ccc(cc2)F)OCCN3CCN(CC3)CCOC(c4ccc(cc4)F)c5ccc(cc5)F)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCOC(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C34H34F4N2O2/c35-29-9-1-25(2-10-29)33(26-3-11-30(36)12-4-26)41-23-21-39-17-19-40(20-18-39)22-24-42-34(27-5-13-31(37)14-6-27)28-7-15-32(38)16-8-28/h1-16,33-34H,17-24H2
InChI_3D	1S/C34H34F4N2O2/c35-29-9-1-25(2-10-29)33(26-3-11-30(36)12-4-26)41-23-21-39-17-19-40(20-18-39)22-24-42-34(27-5-13-31(37)14-6-27)28-7-15-32(38)16-8-28/h1-16,33-34H,17-24H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,27,28,29,30,31,32,17,18,19,20,21,22,23,24,33,34,39,40,41,42,35,36,37,38/E:(1,2,3,4,5,6,7,8)(9,10,11,12,13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26,27,28)(29,30,31,32)(33,34)(35,36,37,38)(39,40)(41,42)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;s2;d3;s4;d5;s6;d7;s8;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13d14;s15d16;;;s25;s26;;;s29;s30;s17s18;s19s20;s25s26s29;s27s28s30;s31s33;s32s34;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:-.6301,-5.3651,0;-.6301,-3.6301,0;2.3649,-3.6301,0;2.3649,-5.3651,0;2.3649,6.3801,0;2.3649,4.6451,0;-.6301,4.6451,0;-.6301,6.3801,0;-1.6353,-5.3651,0;-1.6353,-3.6301,0;3.3701,-3.6301,0;3.3701,-5.3651,0;3.3701,6.3801,0;3.3701,4.6451,0;-1.6353,4.6451,0;-1.6353,6.3801,0;-.1326,-4.4976,0;1.8674,-4.4976,0;1.8674,5.5126,0;-.1326,5.5126,0;-2.143,-4.4976,0;3.8778,-4.4976,0;3.8778,5.5126,0;-2.143,5.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-4.4976,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-3.4976,0;.8674,4.5126,0;-3.143,-4.4976,0;4.8778,-4.4976,0;4.8778,5.5126,0;-3.143,5.5126,0;-.3795,-5.7977,0;-.3795,-3.1974,0;2.1143,-3.1975,0;2.1143,-5.7978,0;2.1143,6.8127,0;2.1143,4.2124,0;-.3795,4.2125,0;-.3795,6.8128,0;-1.884,-5.7988,0;-1.884,-3.1964,0;3.6188,-3.1964,0;3.6188,-5.7989,0;3.6188,6.8138,0;3.6188,4.2114,0;-1.884,4.2114,0;-1.884,6.8138,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,-4.9976,0;.8674,6.0126,0;
Duplicates	CHEMBL102119_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p0.sdf