CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190634_s0_p0 (2532882)

Formula C₃₂H₃₃F₃N₆O₄

MW 622.65

InChIKey XDYJKAMFWBSKBQ-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.37

logP 2.3267

PSA 96.51

MR 180.578

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.14946

PM7_Total_Energy_ev -8069.88296

PM7_Electronic_Energy_ev -82770.43414

PM7_Dipole_Debye 9.7097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.491

PM7_COSMO_Area_square_ang 549.96

PM7_COSMO_Volue_cubic_ang 721.63

PM7_Electron_Affinity_ev 1.491

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 3.5883879986004197

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

SMILES C(#CCN1CCN(CC1)c2cccc3c2C(=O)N(C3=O)C4C(=O)NC(=O)CC4)CN5CCN(CC5)c6ccc(cc6)C(F)(F)F

Canonical_SMILES O=C1CC[C@@H](C(=O)N1)N1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)CC#CCN1CCN(CC1)c1ccc(cc1)C(F)(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)/f/h36H

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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8646,-7.5139,0;.8652,-6.5139,0;;.868,.5079,0;-.0066,-14.0365,0;1.7284,-14.0375,0;0,-1.0058,0;-.006,-13.0313,0;1.729,-13.0323,0;1.736,0,0;1.736,-1.0071,0;.8607,-14.5345,0;.8618,-12.5241,0;.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;-.0048,-11.026,0;1.73,-11.027,0;1.7346,-3.0018,0;-.0002,-3.0008,0;-.0042,-10.0209,0;1.7306,-10.0219,0;1.734,-4.0069,0;-.0008,-4.0059,0;5.0358,-.5035,0;.864,-8.5139,0;.8657,-5.5139,0;.8601,-15.5345,0;6.7536,-.2023,0;.8623,-11.5241,0;.8674,-2.5037,0;3.2858,-.5036,0;.8635,-9.5139,0;.8663,-4.5139,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;1.8601,-15.5351,0;-.1399,-15.5339,0;.8595,-16.5345,0;-.4337,.2487,0;.868,1.0079,0;-.4394,-14.2869,0;2.1609,-14.2884,0;-.4327,-1.2564,0;-.4396,-12.7823,0;2.1629,-12.7838,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-.1752,-11.4961,0;-.4972,-10.9394,0;2.2226,-10.9409,0;1.8999,-11.4972,0;1.905,-2.5317,0;2.227,-3.0884,0;-.4928,-3.0869,0;-.1701,-2.5306,0;-.4965,-10.1084,0;-.1768,-9.5516,0;1.9037,-9.5528,0;2.2228,-10.1099,0;2.2263,-3.9194,0;1.9065,-4.4762,0;-.1739,-4.475,0;-.493,-3.9179,0;4.9495,-.996,0;1.364,-8.5142,0;.364,-8.5136,0;.3657,-5.5136,0;1.3657,-5.5142,0;7.2238,-.3724,0;

Duplicates CHEMBL5190634_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p0.sdf

Formula	C₃₂H₃₃F₃N₆O₄
MW	622.65
InChIKey	XDYJKAMFWBSKBQ-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.37
logP	2.3267
PSA	96.51
MR	180.578
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.14946
PM7_Total_Energy_ev	-8069.88296
PM7_Electronic_Energy_ev	-82770.43414
PM7_Dipole_Debye	9.7097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.491
PM7_COSMO_Area_square_ang	549.96
PM7_COSMO_Volue_cubic_ang	721.63
PM7_Electron_Affinity_ev	1.491
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	3.5883879986004197
OPENEYE_Name	2-[(3~{S})-2,6-dioxo-3-piperidyl]-4-[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-ynyl]piperazin-1-yl]isoindoline-1,3-dione
SMILES	C(#CCN1CCN(CC1)c2cccc3c2C(=O)N(C3=O)C4C(=O)NC(=O)CC4)CN5CCN(CC5)c6ccc(cc6)C(F)(F)F
Canonical_SMILES	O=C1CC[C@@H](C(=O)N1)N1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)CC#CCN1CCN(CC1)c1ccc(cc1)C(F)(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)/f/h36H
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)/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8646,-7.5139,0;.8652,-6.5139,0;;.868,.5079,0;-.0066,-14.0365,0;1.7284,-14.0375,0;0,-1.0058,0;-.006,-13.0313,0;1.729,-13.0323,0;1.736,0,0;1.736,-1.0071,0;.8607,-14.5345,0;.8618,-12.5241,0;.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;-.0048,-11.026,0;1.73,-11.027,0;1.7346,-3.0018,0;-.0002,-3.0008,0;-.0042,-10.0209,0;1.7306,-10.0219,0;1.734,-4.0069,0;-.0008,-4.0059,0;5.0358,-.5035,0;.864,-8.5139,0;.8657,-5.5139,0;.8601,-15.5345,0;6.7536,-.2023,0;.8623,-11.5241,0;.8674,-2.5037,0;3.2858,-.5036,0;.8635,-9.5139,0;.8663,-4.5139,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;1.8601,-15.5351,0;-.1399,-15.5339,0;.8595,-16.5345,0;-.4337,.2487,0;.868,1.0079,0;-.4394,-14.2869,0;2.1609,-14.2884,0;-.4327,-1.2564,0;-.4396,-12.7823,0;2.1629,-12.7838,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-.1752,-11.4961,0;-.4972,-10.9394,0;2.2226,-10.9409,0;1.8999,-11.4972,0;1.905,-2.5317,0;2.227,-3.0884,0;-.4928,-3.0869,0;-.1701,-2.5306,0;-.4965,-10.1084,0;-.1768,-9.5516,0;1.9037,-9.5528,0;2.2228,-10.1099,0;2.2263,-3.9194,0;1.9065,-4.4762,0;-.1739,-4.475,0;-.493,-3.9179,0;4.9495,-.996,0;1.364,-8.5142,0;.364,-8.5136,0;.3657,-5.5136,0;1.3657,-5.5142,0;7.2238,-.3724,0;
Duplicates	CHEMBL5190634_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190634_s0_p0.sdf