CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189841_s0_p7 (2531973)

Formula C₃₄H₃₈F₃N₅O₅

MW 653.7

InChIKey MAHKWLPSVKHSLK-SNRLUECANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 3.6589

PSA 104.9

MR 186.274

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.9111

PM7_Total_Energy_ev -8477.34758

PM7_Electronic_Energy_ev -80186.19628

PM7_Dipole_Debye 32.51964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.343

PM7_LUMO_Energy_ev -6.334

PM7_COSMO_Area_square_ang 635.32

PM7_COSMO_Volue_cubic_ang 756.35

PM7_Electron_Affinity_ev 6.334

PM7_Ionization_Energy_ev 13.343

PM7_Energy_Gap_ev 7.009

PM7_Global_Hardness_ev 3.5045

PM7_Global_Softness_ev 0.28534741047225

PM7_Chemical_Potential_ev -9.8385

PM7_Electronigativity_ev 9.8385

PM7_Back_Donation_Energy_ev -0.876125

PM7_Electrophilicity_ev 13.81025570694821

OPENEYE_Name 2-[(3~{S})-2,6-dioxo-3-piperidyl]-4-[4-[[1-[4-[4-(trifluoromethyl)phenoxy]but-2-ynyl]piperidin-1-ium-4-yl]methyl]piperazin-4-ium-1-yl]isoindoline-1,3-dione

SMILES C(#CCOc1ccc(cc1)C(F)(F)F)C[NH+]2CCC(CC2)C[NH+]3CCN(CC3)c4cccc5c4C(=O)N(C5=O)C6C(=O)NC(=O)CC6

Canonical_SMILES FC(c1ccc(cc1)OCC#CC[N@@H+]1CC[C@H](CC1)C[N@@H+]1CCN(CC1)c1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)(F)F

InChI 1/C34H36F3N5O5/c35-34(36,37)24-6-8-25(9-7-24)47-21-2-1-14-39-15-12-23(13-16-39)22-40-17-19-41(20-18-40)27-5-3-4-26-30(27)33(46)42(32(26)45)28-10-11-29(43)38-31(28)44/h3-9,23,28H,10-22H2,(H,38,43,44)/p+2/fC34H38F3N5O5/h38-40H/q+2

InChI_3D 1S/C34H36F3N5O5/c35-34(36,37)24-6-8-25(9-7-24)47-21-2-1-14-39-15-12-23(13-16-39)22-40-17-19-41(20-18-40)27-5-3-4-26-30(27)33(46)42(32(26)45)28-10-11-29(43)38-31(28)44/h3-9,23,28H,10-22H2,(H,38,43,44)/p+2/t28-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,20,19,21,22,31,23,24,27,28,25,26,32,33,30,12,14,10,13,29,17,11,18,15,16,34,45,46,47,35,38,39,36,37,42,43,40,41,44/E:(6,7)(8,9)(12,13)(15,16)(17,18)(19,20)(35,36,37)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;d5;s6;s4;d10;s5d6;d7s11;s8d9;s10;s11;;;s17;s19;;;s21;s22;;;s25;s26;s18s20;s21s22;s1;s2;s30;s12;s17s18;s13s25s26;s15s16s29;s23s24s31;s27s28s33;d15;d16;d17;d18;s14s32;s34;s34;s34;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s32;s33;s33;s35;s38;s39;/rC:4.9011,-11.3014,0;5.5472,-12.0647,0;;.868,.5079,0;5.1736,-15.663,0;6.8065,-16.2494,0;0,-1.0058,0;5.5133,-14.717,0;7.1462,-15.3034,0;1.736,0,0;1.736,-1.0071,0;5.8219,-16.4245,0;.868,-1.5037,0;6.5013,-14.5324,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;5.626,1.128,0;4.863,.4815,0;3.9884,-7.6875,0;2.2534,-7.6915,0;3.9907,-8.6927,0;2.2557,-8.6967,0;1.7346,-3.0018,0;-.0002,-3.0008,0;1.734,-4.0069,0;-.0008,-4.0059,0;5.0358,-.5035,0;3.1197,-7.192,0;4.255,-10.5381,0;6.1932,-12.8279,0;1.993,-5.8529,0;5.4839,-17.3656,0;6.7536,-.2023,0;.8674,-2.5037,0;3.2858,-.5036,0;3.1244,-9.2024,0;.8663,-4.5139,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;6.8393,-13.5912,0;6.425,-17.7036,0;4.5427,-17.0276,0;5.1459,-18.3068,0;-.4337,.2487,0;.868,1.0079,0;4.6817,-15.7527,0;7.1289,-16.6315,0;-.4327,-1.2564,0;5.1891,-14.3363,0;7.6385,-15.2159,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.1574,-7.2169,0;4.4811,-7.7727,0;1.7611,-7.779,0;2.0822,-7.2217,0;4.4827,-8.6037,0;4.1647,-9.1614,0;2.0839,-9.1663,0;1.7633,-8.6101,0;1.905,-2.5317,0;2.227,-3.0884,0;-.4928,-3.0869,0;-.1701,-2.5306,0;2.2263,-3.9194,0;1.9065,-4.4762,0;-.1739,-4.475,0;-.493,-3.9179,0;4.9495,-.996,0;3.4398,-6.8079,0;3.8734,-10.8611,0;4.6367,-10.2151,0;6.5749,-12.5049,0;5.8116,-13.151,0;1.6104,-6.1749,0;2.3756,-5.531,0;7.2238,-.3724,0;2.8031,-9.5855,0;.544,-4.8961,0;

Duplicates CHEMBL5189841_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p7.sdf

Formula	C₃₄H₃₈F₃N₅O₅
MW	653.7
InChIKey	MAHKWLPSVKHSLK-SNRLUECANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	3.6589
PSA	104.9
MR	186.274
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.9111
PM7_Total_Energy_ev	-8477.34758
PM7_Electronic_Energy_ev	-80186.19628
PM7_Dipole_Debye	32.51964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.343
PM7_LUMO_Energy_ev	-6.334
PM7_COSMO_Area_square_ang	635.32
PM7_COSMO_Volue_cubic_ang	756.35
PM7_Electron_Affinity_ev	6.334
PM7_Ionization_Energy_ev	13.343
PM7_Energy_Gap_ev	7.009
PM7_Global_Hardness_ev	3.5045
PM7_Global_Softness_ev	0.28534741047225
PM7_Chemical_Potential_ev	-9.8385
PM7_Electronigativity_ev	9.8385
PM7_Back_Donation_Energy_ev	-0.876125
PM7_Electrophilicity_ev	13.81025570694821
OPENEYE_Name	2-[(3~{S})-2,6-dioxo-3-piperidyl]-4-[4-[[1-[4-[4-(trifluoromethyl)phenoxy]but-2-ynyl]piperidin-1-ium-4-yl]methyl]piperazin-4-ium-1-yl]isoindoline-1,3-dione
SMILES	C(#CCOc1ccc(cc1)C(F)(F)F)C[NH+]2CCC(CC2)C[NH+]3CCN(CC3)c4cccc5c4C(=O)N(C5=O)C6C(=O)NC(=O)CC6
Canonical_SMILES	FC(c1ccc(cc1)OCC#CC[N@@H+]1CC[C@H](CC1)C[N@@H+]1CCN(CC1)c1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)(F)F
InChI	1/C34H36F3N5O5/c35-34(36,37)24-6-8-25(9-7-24)47-21-2-1-14-39-15-12-23(13-16-39)22-40-17-19-41(20-18-40)27-5-3-4-26-30(27)33(46)42(32(26)45)28-10-11-29(43)38-31(28)44/h3-9,23,28H,10-22H2,(H,38,43,44)/p+2/fC34H38F3N5O5/h38-40H/q+2
InChI_3D	1S/C34H36F3N5O5/c35-34(36,37)24-6-8-25(9-7-24)47-21-2-1-14-39-15-12-23(13-16-39)22-40-17-19-41(20-18-40)27-5-3-4-26-30(27)33(46)42(32(26)45)28-10-11-29(43)38-31(28)44/h3-9,23,28H,10-22H2,(H,38,43,44)/p+2/t28-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,20,19,21,22,31,23,24,27,28,25,26,32,33,30,12,14,10,13,29,17,11,18,15,16,34,45,46,47,35,38,39,36,37,42,43,40,41,44/E:(6,7)(8,9)(12,13)(15,16)(17,18)(19,20)(35,36,37)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;d5;s6;s4;d10;s5d6;d7s11;s8d9;s10;s11;;;s17;s19;;;s21;s22;;;s25;s26;s18s20;s21s22;s1;s2;s30;s12;s17s18;s13s25s26;s15s16s29;s23s24s31;s27s28s33;d15;d16;d17;d18;s14s32;s34;s34;s34;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s32;s33;s33;s35;s38;s39;/rC:4.9011,-11.3014,0;5.5472,-12.0647,0;;.868,.5079,0;5.1736,-15.663,0;6.8065,-16.2494,0;0,-1.0058,0;5.5133,-14.717,0;7.1462,-15.3034,0;1.736,0,0;1.736,-1.0071,0;5.8219,-16.4245,0;.868,-1.5037,0;6.5013,-14.5324,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;5.626,1.128,0;4.863,.4815,0;3.9884,-7.6875,0;2.2534,-7.6915,0;3.9907,-8.6927,0;2.2557,-8.6967,0;1.7346,-3.0018,0;-.0002,-3.0008,0;1.734,-4.0069,0;-.0008,-4.0059,0;5.0358,-.5035,0;3.1197,-7.192,0;4.255,-10.5381,0;6.1932,-12.8279,0;1.993,-5.8529,0;5.4839,-17.3656,0;6.7536,-.2023,0;.8674,-2.5037,0;3.2858,-.5036,0;3.1244,-9.2024,0;.8663,-4.5139,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;6.8393,-13.5912,0;6.425,-17.7036,0;4.5427,-17.0276,0;5.1459,-18.3068,0;-.4337,.2487,0;.868,1.0079,0;4.6817,-15.7527,0;7.1289,-16.6315,0;-.4327,-1.2564,0;5.1891,-14.3363,0;7.6385,-15.2159,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.1574,-7.2169,0;4.4811,-7.7727,0;1.7611,-7.779,0;2.0822,-7.2217,0;4.4827,-8.6037,0;4.1647,-9.1614,0;2.0839,-9.1663,0;1.7633,-8.6101,0;1.905,-2.5317,0;2.227,-3.0884,0;-.4928,-3.0869,0;-.1701,-2.5306,0;2.2263,-3.9194,0;1.9065,-4.4762,0;-.1739,-4.475,0;-.493,-3.9179,0;4.9495,-.996,0;3.4398,-6.8079,0;3.8734,-10.8611,0;4.6367,-10.2151,0;6.5749,-12.5049,0;5.8116,-13.151,0;1.6104,-6.1749,0;2.3756,-5.531,0;7.2238,-.3724,0;2.8031,-9.5855,0;.544,-4.8961,0;
Duplicates	CHEMBL5189841_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p7.sdf