CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190634_s0_p7 (2532883)

Formula C₃₂H₃₅F₃N₆O₄

MW 624.67

InChIKey XDYJKAMFWBSKBQ-CBATVTENNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 6

Unbranched_Chain 4

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 2.37

logP 2.7551

PSA 98.91

MR 182.503

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.21651

PM7_Total_Energy_ev -8081.38501

PM7_Electronic_Energy_ev -86319.15557

PM7_Dipole_Debye 38.82093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.567

PM7_LUMO_Energy_ev -7.016

PM7_COSMO_Area_square_ang 527.43

PM7_COSMO_Volue_cubic_ang 727.19

PM7_Electron_Affinity_ev 7.016

PM7_Ionization_Energy_ev 13.567

PM7_Energy_Gap_ev 6.551

PM7_Global_Hardness_ev 3.2755

PM7_Global_Softness_ev 0.3052969012364524

PM7_Chemical_Potential_ev -10.2915

PM7_Electronigativity_ev 10.2915

PM7_Back_Donation_Energy_ev -0.818875

PM7_Electrophilicity_ev 16.167756411234926

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

SMILES C(#CC[NH+]1CCN(CC1)c2cccc3c2C(=O)N(C3=O)C4C(=O)NC(=O)CC4)C[NH+]5CCN(CC5)c6ccc(cc6)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)N1CC[NH+](CC1)CC#CC[N@@H+]1CCN(CC1)c1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)(F)F

InChI 1/C32H33F3N6O4/c33-32(34,35)22-6-8-23(9-7-22)39-18-14-37(15-19-39)12-1-2-13-38-16-20-40(21-17-38)25-5-3-4-24-28(25)31(45)41(30(24)44)26-10-11-27(42)36-29(26)43/h3-9,26H,10-21H2,(H,36,42,43)/p+2/fC32H35F3N6O4/h36-38H/q+2

InChI_3D 1S/C32H33F3N6O4/c33-32(34,35)22-6-8-23(9-7-22)39-18-14-37(15-19-39)12-1-2-13-38-16-20-40(21-17-38)25-5-3-4-24-28(25)31(45)41(30(24)44)26-10-11-27(42)36-29(26)43/h3-9,26H,10-21H2,(H,36,42,43)/p+2/t26-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,20,19,30,31,25,26,27,28,21,22,23,24,12,13,10,14,29,17,11,18,15,16,32,43,44,45,33,37,38,34,35,36,41,42,39,40/E:(6,7)(8,9)(14,15)(16,17)(18,19)(20,21)(33,34,35)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;d5;s6;s4;d10;s5d6;s8d9;d7s11;s10;s11;;;s17;s19;;;;;s21;s22;s23;s24;s18s20;s1;s2;s12;s17s18;s13s21s22;s14s23s24;s15s16s29;s25s26s30;s27s28s31;d15;d16;d17;d18;s32;s32;s32;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;s30;s31;s31;s33;s37;s38;/rC:3.2807,-7.3833,0;2.6368,-6.6181,0;;.868,.5079,0;4.1811,-14.0101,0;5.9162,-14.0111,0;0,-1.0058,0;4.1817,-13.0049,0;5.9167,-13.0059,0;1.736,0,0;1.736,-1.0071,0;5.0484,-14.5081,0;5.0495,-12.4977,0;.868,-1.5037,0;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;4.1829,-10.9996,0;5.9177,-11.0006,0;1.7346,-3.0018,0;-.0002,-3.0008,0;4.1835,-9.9945,0;5.9183,-9.9955,0;1.734,-4.0069,0;-.0008,-4.0059,0;5.0358,-.5035,0;3.9245,-8.1484,0;1.993,-5.8529,0;5.0478,-15.5081,0;6.7536,-.2023,0;5.0501,-11.4977,0;.8674,-2.5037,0;3.2858,-.5036,0;5.0512,-9.4875,0;.8663,-4.5139,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;6.0478,-15.5087,0;4.0478,-15.5075,0;5.0472,-16.5081,0;-.4337,.2487,0;.868,1.0079,0;3.7484,-14.2605,0;6.3487,-14.262,0;-.4327,-1.2564,0;3.7481,-12.7559,0;6.3506,-12.7574,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.0125,-11.4697,0;3.6905,-10.913,0;6.4103,-10.9145,0;6.0876,-11.4708,0;1.905,-2.5317,0;2.227,-3.0884,0;-.4928,-3.0869,0;-.1701,-2.5306,0;3.6912,-10.082,0;4.011,-9.5252,0;6.0914,-9.5264,0;6.4105,-10.0835,0;2.2263,-3.9194,0;1.9065,-4.4762,0;-.1739,-4.475,0;-.493,-3.9179,0;4.9495,-.996,0;4.3071,-7.8265,0;3.5419,-8.4704,0;1.6104,-6.1749,0;2.3756,-5.531,0;7.2238,-.3724,0;5.3735,-9.1053,0;.544,-4.8961,0;

Duplicates CHEMBL5190634_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p7.sdf

Formula	C₃₂H₃₅F₃N₆O₄
MW	624.67
InChIKey	XDYJKAMFWBSKBQ-CBATVTENNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	6
Unbranched_Chain	4
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	2.37
logP	2.7551
PSA	98.91
MR	182.503
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.21651
PM7_Total_Energy_ev	-8081.38501
PM7_Electronic_Energy_ev	-86319.15557
PM7_Dipole_Debye	38.82093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.567
PM7_LUMO_Energy_ev	-7.016
PM7_COSMO_Area_square_ang	527.43
PM7_COSMO_Volue_cubic_ang	727.19
PM7_Electron_Affinity_ev	7.016
PM7_Ionization_Energy_ev	13.567
PM7_Energy_Gap_ev	6.551
PM7_Global_Hardness_ev	3.2755
PM7_Global_Softness_ev	0.3052969012364524
PM7_Chemical_Potential_ev	-10.2915
PM7_Electronigativity_ev	10.2915
PM7_Back_Donation_Energy_ev	-0.818875
PM7_Electrophilicity_ev	16.167756411234926
OPENEYE_Name	2-[(3~{S})-2,6-dioxo-3-piperidyl]-4-[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]but-2-ynyl]piperazin-4-ium-1-yl]isoindoline-1,3-dione
SMILES	C(#CC[NH+]1CCN(CC1)c2cccc3c2C(=O)N(C3=O)C4C(=O)NC(=O)CC4)C[NH+]5CCN(CC5)c6ccc(cc6)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)N1CC[NH+](CC1)CC#CC[N@@H+]1CCN(CC1)c1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)(F)F
InChI	1/C32H33F3N6O4/c33-32(34,35)22-6-8-23(9-7-22)39-18-14-37(15-19-39)12-1-2-13-38-16-20-40(21-17-38)25-5-3-4-24-28(25)31(45)41(30(24)44)26-10-11-27(42)36-29(26)43/h3-9,26H,10-21H2,(H,36,42,43)/p+2/fC32H35F3N6O4/h36-38H/q+2
InChI_3D	1S/C32H33F3N6O4/c33-32(34,35)22-6-8-23(9-7-22)39-18-14-37(15-19-39)12-1-2-13-38-16-20-40(21-17-38)25-5-3-4-24-28(25)31(45)41(30(24)44)26-10-11-27(42)36-29(26)43/h3-9,26H,10-21H2,(H,36,42,43)/p+2/t26-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,20,19,30,31,25,26,27,28,21,22,23,24,12,13,10,14,29,17,11,18,15,16,32,43,44,45,33,37,38,34,35,36,41,42,39,40/E:(6,7)(8,9)(14,15)(16,17)(18,19)(20,21)(33,34,35)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;d5;s6;s4;d10;s5d6;s8d9;d7s11;s10;s11;;;s17;s19;;;;;s21;s22;s23;s24;s18s20;s1;s2;s12;s17s18;s13s21s22;s14s23s24;s15s16s29;s25s26s30;s27s28s31;d15;d16;d17;d18;s32;s32;s32;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;s30;s31;s31;s33;s37;s38;/rC:3.2807,-7.3833,0;2.6368,-6.6181,0;;.868,.5079,0;4.1811,-14.0101,0;5.9162,-14.0111,0;0,-1.0058,0;4.1817,-13.0049,0;5.9167,-13.0059,0;1.736,0,0;1.736,-1.0071,0;5.0484,-14.5081,0;5.0495,-12.4977,0;.868,-1.5037,0;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;4.1829,-10.9996,0;5.9177,-11.0006,0;1.7346,-3.0018,0;-.0002,-3.0008,0;4.1835,-9.9945,0;5.9183,-9.9955,0;1.734,-4.0069,0;-.0008,-4.0059,0;5.0358,-.5035,0;3.9245,-8.1484,0;1.993,-5.8529,0;5.0478,-15.5081,0;6.7536,-.2023,0;5.0501,-11.4977,0;.8674,-2.5037,0;3.2858,-.5036,0;5.0512,-9.4875,0;.8663,-4.5139,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;6.0478,-15.5087,0;4.0478,-15.5075,0;5.0472,-16.5081,0;-.4337,.2487,0;.868,1.0079,0;3.7484,-14.2605,0;6.3487,-14.262,0;-.4327,-1.2564,0;3.7481,-12.7559,0;6.3506,-12.7574,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.0125,-11.4697,0;3.6905,-10.913,0;6.4103,-10.9145,0;6.0876,-11.4708,0;1.905,-2.5317,0;2.227,-3.0884,0;-.4928,-3.0869,0;-.1701,-2.5306,0;3.6912,-10.082,0;4.011,-9.5252,0;6.0914,-9.5264,0;6.4105,-10.0835,0;2.2263,-3.9194,0;1.9065,-4.4762,0;-.1739,-4.475,0;-.493,-3.9179,0;4.9495,-.996,0;4.3071,-7.8265,0;3.5419,-8.4704,0;1.6104,-6.1749,0;2.3756,-5.531,0;7.2238,-.3724,0;5.3735,-9.1053,0;.544,-4.8961,0;
Duplicates	CHEMBL5190634_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p7.sdf