CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189841_s0_p0 (2531972)

Formula C₃₄H₃₆F₃N₅O₅

MW 651.69

InChIKey MAHKWLPSVKHSLK-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 8

Unbranched_Chain 5

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 3.45

logP 3.2305

PSA 102.5

MR 184.349

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.22669

PM7_Total_Energy_ev -8465.18747

PM7_Electronic_Energy_ev -76754.0985

PM7_Dipole_Debye 6.76923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 637.46

PM7_COSMO_Volue_cubic_ang 747.75

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 3.5213899447131998

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

SMILES C(#CCOc1ccc(cc1)C(F)(F)F)CN2CCC(CC2)CN3CCN(CC3)c4cccc5c4C(=O)N(C5=O)C6C(=O)NC(=O)CC6

Canonical_SMILES FC(c1ccc(cc1)OCC#CCN1CCC(CC1)CN1CCN(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)/f/h38H

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)/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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7118,-10.3371,0;-2.3543,-11.1034,0;;.868,.5079,0;-5.9639,-11.3463,0;-6.2645,-13.055,0;0,-1.0058,0;-4.9739,-11.5204,0;-5.2745,-13.2292,0;1.736,0,0;1.736,-1.0071,0;-6.6042,-12.1144,0;.868,-1.5037,0;-4.6242,-12.4627,0;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;1.2099,-8.2025,0;-.1197,-7.0878,0;.5641,-8.9728,0;-.7655,-7.8581,0;1.7346,-3.0018,0;-.0002,-3.0008,0;1.734,-4.0069,0;-.0008,-4.0059,0;5.0358,-.5035,0;.8648,-7.2639,0;-1.0694,-9.5708,0;-2.9968,-11.8697,0;.8657,-5.5139,0;-7.589,-11.9412,0;6.7536,-.2023,0;.8674,-2.5037,0;3.2858,-.5036,0;-.4269,-8.8045,0;.8663,-4.5139,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-3.6393,-12.636,0;-7.7623,-12.9261,0;-7.4158,-10.9563,0;-8.5739,-11.7679,0;-.4337,.2487,0;.868,1.0079,0;-6.1358,-10.8767,0;-6.5863,-13.4377,0;-.4327,-1.2564,0;-4.6538,-11.1363,0;-5.1047,-13.6994,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;1.6423,-7.9515,0;1.5318,-8.5851,0;-.5525,-6.8375,0;.0521,-6.6182,0;.9977,-9.2217,0;.3951,-9.4434,0;-1.1994,-8.1065,0;-1.0863,-7.4745,0;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;1.357,-7.1764,0;-1.4525,-9.2495,0;-.6862,-9.892,0;-2.6136,-12.1909,0;-3.38,-11.5485,0;.3657,-5.5136,0;1.3657,-5.5142,0;7.2238,-.3724,0;

Duplicates CHEMBL5189841_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p0.sdf

Formula	C₃₄H₃₆F₃N₅O₅
MW	651.69
InChIKey	MAHKWLPSVKHSLK-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	8
Unbranched_Chain	5
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	3.45
logP	3.2305
PSA	102.5
MR	184.349
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.22669
PM7_Total_Energy_ev	-8465.18747
PM7_Electronic_Energy_ev	-76754.0985
PM7_Dipole_Debye	6.76923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	637.46
PM7_COSMO_Volue_cubic_ang	747.75
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	3.5213899447131998
OPENEYE_Name	2-[(3~{S})-2,6-dioxo-3-piperidyl]-4-[4-[[1-[4-[4-(trifluoromethyl)phenoxy]but-2-ynyl]-4-piperidyl]methyl]piperazin-1-yl]isoindoline-1,3-dione
SMILES	C(#CCOc1ccc(cc1)C(F)(F)F)CN2CCC(CC2)CN3CCN(CC3)c4cccc5c4C(=O)N(C5=O)C6C(=O)NC(=O)CC6
Canonical_SMILES	FC(c1ccc(cc1)OCC#CCN1CCC(CC1)CN1CCN(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)/f/h38H
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)/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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7118,-10.3371,0;-2.3543,-11.1034,0;;.868,.5079,0;-5.9639,-11.3463,0;-6.2645,-13.055,0;0,-1.0058,0;-4.9739,-11.5204,0;-5.2745,-13.2292,0;1.736,0,0;1.736,-1.0071,0;-6.6042,-12.1144,0;.868,-1.5037,0;-4.6242,-12.4627,0;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;1.2099,-8.2025,0;-.1197,-7.0878,0;.5641,-8.9728,0;-.7655,-7.8581,0;1.7346,-3.0018,0;-.0002,-3.0008,0;1.734,-4.0069,0;-.0008,-4.0059,0;5.0358,-.5035,0;.8648,-7.2639,0;-1.0694,-9.5708,0;-2.9968,-11.8697,0;.8657,-5.5139,0;-7.589,-11.9412,0;6.7536,-.2023,0;.8674,-2.5037,0;3.2858,-.5036,0;-.4269,-8.8045,0;.8663,-4.5139,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-3.6393,-12.636,0;-7.7623,-12.9261,0;-7.4158,-10.9563,0;-8.5739,-11.7679,0;-.4337,.2487,0;.868,1.0079,0;-6.1358,-10.8767,0;-6.5863,-13.4377,0;-.4327,-1.2564,0;-4.6538,-11.1363,0;-5.1047,-13.6994,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;1.6423,-7.9515,0;1.5318,-8.5851,0;-.5525,-6.8375,0;.0521,-6.6182,0;.9977,-9.2217,0;.3951,-9.4434,0;-1.1994,-8.1065,0;-1.0863,-7.4745,0;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;1.357,-7.1764,0;-1.4525,-9.2495,0;-.6862,-9.892,0;-2.6136,-12.1909,0;-3.38,-11.5485,0;.3657,-5.5136,0;1.3657,-5.5142,0;7.2238,-.3724,0;
Duplicates	CHEMBL5189841_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189841_s0_p0.sdf