CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102119_p7 (2285)

Formula C₃₄H₃₅F₄N₂O₂

MW 579.66

InChIKey NNPGQYMXSXYOPB-MGVTYKHNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.93

logP 6.8628

PSA 26.14

MR 162.605

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.37495

PM7_Total_Energy_ev -7465.9518

PM7_Electronic_Energy_ev -73711.05843

PM7_Dipole_Debye 11.28871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.47

PM7_LUMO_Energy_ev -3.59

PM7_COSMO_Area_square_ang 521.92

PM7_COSMO_Volue_cubic_ang 706.04

PM7_Electron_Affinity_ev 3.59

PM7_Ionization_Energy_ev 11.47

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -7.53

PM7_Electronigativity_ev 7.53

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 7.195545685279188

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

SMILES c1cc(ccc1C(c2ccc(cc2)F)OCCN3CC[NH+](CC3)CCOC(c4ccc(cc4)F)c5ccc(cc5)F)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CC[NH+](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/p+1/fC34H35F4N2O2/h39H/q+1

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/p+1

AuxInfo 1/1/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)/F:5,6,7,8,1,2,3,4,13,14,15,16,9,10,11,12,27,28,25,26,30,29,32,31,19,20,17,18,23,24,21,22,34,33,41,42,39,40,36,35,38,37/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(25,26)(27,28)(29,30)(31,32)(35,36)(37,38)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-.6301,-5.3651,0;-.6301,-3.6301,0;2.3649,-3.6301,0;2.3649,-5.3651,0;-1.6064,6.7737,0;-.4887,5.4467,0;-2.7792,3.5172,0;-3.897,4.8441,0;-1.6353,-5.3651,0;-1.6353,-3.6301,0;3.3701,-3.6301,0;3.3701,-5.3651,0;-.8377,7.4213,0;.2801,6.0943,0;-3.548,2.8696,0;-4.6658,4.1965,0;-.1326,-4.4976,0;1.8674,-4.4976,0;-1.428,5.7897,0;-2.9576,4.5012,0;-2.143,-4.4976,0;3.8778,-4.4976,0;.1095,7.0849,0;-4.4952,3.2059,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-4.4976,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-3.4976,0;-1.5486,4.3806,0;-3.143,-4.4976,0;4.8778,-4.4976,0;.8743,7.7292,0;-5.26,2.5617,0;-.3795,-5.7977,0;-.3795,-3.1974,0;2.1143,-3.1975,0;2.1143,-5.7978,0;-2.0769,6.9431,0;-.4016,4.9544,0;-2.3088,3.3478,0;-3.9841,5.3365,0;-1.884,-5.7988,0;-1.884,-3.1964,0;3.6188,-3.1964,0;3.6188,-5.7989,0;-.9269,7.9133,0;.7498,5.9229,0;-3.4588,2.3776,0;-5.1355,4.368,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;1.3674,-2.4976,0;.3674,-2.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;.8674,-4.9976,0;-2.515,5.5278,0;1.1895,1.895,0;

Duplicates CHEMBL102119_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p7.sdf

Formula	C₃₄H₃₅F₄N₂O₂
MW	579.66
InChIKey	NNPGQYMXSXYOPB-MGVTYKHNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.93
logP	6.8628
PSA	26.14
MR	162.605
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.37495
PM7_Total_Energy_ev	-7465.9518
PM7_Electronic_Energy_ev	-73711.05843
PM7_Dipole_Debye	11.28871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.47
PM7_LUMO_Energy_ev	-3.59
PM7_COSMO_Area_square_ang	521.92
PM7_COSMO_Volue_cubic_ang	706.04
PM7_Electron_Affinity_ev	3.59
PM7_Ionization_Energy_ev	11.47
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-7.53
PM7_Electronigativity_ev	7.53
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	7.195545685279188
OPENEYE_Name	1,4-bis[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-ium
SMILES	c1cc(ccc1C(c2ccc(cc2)F)OCCN3CC[NH+](CC3)CCOC(c4ccc(cc4)F)c5ccc(cc5)F)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CC[NH+](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/p+1/fC34H35F4N2O2/h39H/q+1
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/p+1
AuxInfo	1/1/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)/F:5,6,7,8,1,2,3,4,13,14,15,16,9,10,11,12,27,28,25,26,30,29,32,31,19,20,17,18,23,24,21,22,34,33,41,42,39,40,36,35,38,37/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(25,26)(27,28)(29,30)(31,32)(35,36)(37,38)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-.6301,-5.3651,0;-.6301,-3.6301,0;2.3649,-3.6301,0;2.3649,-5.3651,0;-1.6064,6.7737,0;-.4887,5.4467,0;-2.7792,3.5172,0;-3.897,4.8441,0;-1.6353,-5.3651,0;-1.6353,-3.6301,0;3.3701,-3.6301,0;3.3701,-5.3651,0;-.8377,7.4213,0;.2801,6.0943,0;-3.548,2.8696,0;-4.6658,4.1965,0;-.1326,-4.4976,0;1.8674,-4.4976,0;-1.428,5.7897,0;-2.9576,4.5012,0;-2.143,-4.4976,0;3.8778,-4.4976,0;.1095,7.0849,0;-4.4952,3.2059,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-4.4976,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-3.4976,0;-1.5486,4.3806,0;-3.143,-4.4976,0;4.8778,-4.4976,0;.8743,7.7292,0;-5.26,2.5617,0;-.3795,-5.7977,0;-.3795,-3.1974,0;2.1143,-3.1975,0;2.1143,-5.7978,0;-2.0769,6.9431,0;-.4016,4.9544,0;-2.3088,3.3478,0;-3.9841,5.3365,0;-1.884,-5.7988,0;-1.884,-3.1964,0;3.6188,-3.1964,0;3.6188,-5.7989,0;-.9269,7.9133,0;.7498,5.9229,0;-3.4588,2.3776,0;-5.1355,4.368,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;1.3674,-2.4976,0;.3674,-2.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;.8674,-4.9976,0;-2.515,5.5278,0;1.1895,1.895,0;
Duplicates	CHEMBL102119_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102119_p7.sdf