CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186607_s0_p0 (2528460)

Formula C₃₁H₃₂F₃N₅O₄

MW 595.62

InChIKey DQISUJQMAMQPPK-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.41

logP 2.5625

PSA 85.43

MR 169.506

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.64448

PM7_Total_Energy_ev -7746.16659

PM7_Electronic_Energy_ev -77965.89026

PM7_Dipole_Debye 11.69832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 519

PM7_COSMO_Volue_cubic_ang 697.82

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.901758947973923

OPENEYE_Name (3~{R})-3-[1-oxo-4-[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-ynyl]azetidin-3-yl]oxy-isoindolin-2-yl]piperidine-2,6-dione

SMILES C(#CCN1CC(C1)Oc2cccc3c2CN(C3=O)C4C(=O)NC(=O)CC4)CN5CCN(CC5)c6ccc(cc6)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)N1CCN(CC1)CC#CCN1CC(C1)Oc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O)(F)F

InChI 1/C31H32F3N5O4/c32-31(33,34)21-6-8-22(9-7-21)38-16-14-36(15-17-38)12-1-2-13-37-18-23(19-37)43-27-5-3-4-24-25(27)20-39(30(24)42)26-10-11-28(40)35-29(26)41/h3-9,23,26H,10-20H2,(H,35,40,41)/f/h35H

InChI_3D 1S/C31H32F3N5O4/c32-31(33,34)21-6-8-22(9-7-21)38-16-14-36(15-17-38)12-1-2-13-37-18-23(19-37)43-27-5-3-4-24-25(27)20-39(30(24)42)26-10-11-28(40)35-29(26)41/h3-9,23,26H,10-20H2,(H,35,40,41)/t26-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,20,19,29,30,23,24,21,22,25,26,18,12,13,28,10,11,27,14,16,17,15,31,41,42,43,32,35,36,33,34,38,39,37,40/E:(6,7)(8,9)(14,15)(16,17)(18,19)(32,33,34)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;s4;d10;s5d6;s7d8;d9s11;s10;;;s11;s16;s19;;;s21;s22;;;s17s20;s25s26;s1;s2;s12;s16s17;s13s21s22;s15s18s27;s23s24s29;s25s26s30;d15;d16;d17;s14s28;s31;s31;s31;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s32;/rC:2.8765,8.0274,0;2.6177,7.0615,0;;.868,-.4979,0;3.7268,14.5527,0;5.4027,14.1037,0;3.4667,13.5818,0;5.1426,13.1327,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.6935,14.8088,0;4.1732,12.8669,0;.868,1.5137,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;2.9478,11.6448,0;4.6235,11.1958,0;2.6876,10.6739,0;4.3633,10.2249,0;2.6,4.2637,0;1.2341,4.6297,0;5.0358,.5023,0;1.734,3.7637,0;3.1353,8.9933,0;2.3588,6.0955,0;4.9524,15.7747,0;6.7536,.2013,0;3.9144,11.9009,0;3.2858,.5022,0;3.3941,9.9592,0;2.1,5.1296,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;.868,3.2637,0;5.9183,15.5159,0;3.9864,16.0335,0;5.2112,16.7406,0;-.4327,-.2506,0;.8677,-.9979,0;3.3738,14.9068,0;5.8855,14.2338,0;2.9833,13.4538,0;5.4972,12.7802,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;2.9051,12.143,0;2.4497,11.6888,0;5.0768,10.9849,0;4.9095,11.6059,0;2.2349,10.8861,0;2.3993,10.2655,0;4.4088,9.727,0;4.8615,10.1823,0;2.85,3.8306,0;3.033,4.5137,0;.9841,5.0627,0;.8011,4.3797,0;4.9494,.9948,0;1.984,3.3307,0;3.6183,8.8639,0;2.6523,9.1227,0;1.8759,6.2249,0;2.8418,5.9661,0;7.2238,.3715,0;

Duplicates CHEMBL5186607_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p0.sdf

Formula	C₃₁H₃₂F₃N₅O₄
MW	595.62
InChIKey	DQISUJQMAMQPPK-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.41
logP	2.5625
PSA	85.43
MR	169.506
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.64448
PM7_Total_Energy_ev	-7746.16659
PM7_Electronic_Energy_ev	-77965.89026
PM7_Dipole_Debye	11.69832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	519
PM7_COSMO_Volue_cubic_ang	697.82
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.901758947973923
OPENEYE_Name	(3~{R})-3-[1-oxo-4-[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-ynyl]azetidin-3-yl]oxy-isoindolin-2-yl]piperidine-2,6-dione
SMILES	C(#CCN1CC(C1)Oc2cccc3c2CN(C3=O)C4C(=O)NC(=O)CC4)CN5CCN(CC5)c6ccc(cc6)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)N1CCN(CC1)CC#CCN1CC(C1)Oc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O)(F)F
InChI	1/C31H32F3N5O4/c32-31(33,34)21-6-8-22(9-7-21)38-16-14-36(15-17-38)12-1-2-13-37-18-23(19-37)43-27-5-3-4-24-25(27)20-39(30(24)42)26-10-11-28(40)35-29(26)41/h3-9,23,26H,10-20H2,(H,35,40,41)/f/h35H
InChI_3D	1S/C31H32F3N5O4/c32-31(33,34)21-6-8-22(9-7-21)38-16-14-36(15-17-38)12-1-2-13-37-18-23(19-37)43-27-5-3-4-24-25(27)20-39(30(24)42)26-10-11-28(40)35-29(26)41/h3-9,23,26H,10-20H2,(H,35,40,41)/t26-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,20,19,29,30,23,24,21,22,25,26,18,12,13,28,10,11,27,14,16,17,15,31,41,42,43,32,35,36,33,34,38,39,37,40/E:(6,7)(8,9)(14,15)(16,17)(18,19)(32,33,34)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;s4;d10;s5d6;s7d8;d9s11;s10;;;s11;s16;s19;;;s21;s22;;;s17s20;s25s26;s1;s2;s12;s16s17;s13s21s22;s15s18s27;s23s24s29;s25s26s30;d15;d16;d17;s14s28;s31;s31;s31;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s32;/rC:2.8765,8.0274,0;2.6177,7.0615,0;;.868,-.4979,0;3.7268,14.5527,0;5.4027,14.1037,0;3.4667,13.5818,0;5.1426,13.1327,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.6935,14.8088,0;4.1732,12.8669,0;.868,1.5137,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;2.9478,11.6448,0;4.6235,11.1958,0;2.6876,10.6739,0;4.3633,10.2249,0;2.6,4.2637,0;1.2341,4.6297,0;5.0358,.5023,0;1.734,3.7637,0;3.1353,8.9933,0;2.3588,6.0955,0;4.9524,15.7747,0;6.7536,.2013,0;3.9144,11.9009,0;3.2858,.5022,0;3.3941,9.9592,0;2.1,5.1296,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;.868,3.2637,0;5.9183,15.5159,0;3.9864,16.0335,0;5.2112,16.7406,0;-.4327,-.2506,0;.8677,-.9979,0;3.3738,14.9068,0;5.8855,14.2338,0;2.9833,13.4538,0;5.4972,12.7802,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;2.9051,12.143,0;2.4497,11.6888,0;5.0768,10.9849,0;4.9095,11.6059,0;2.2349,10.8861,0;2.3993,10.2655,0;4.4088,9.727,0;4.8615,10.1823,0;2.85,3.8306,0;3.033,4.5137,0;.9841,5.0627,0;.8011,4.3797,0;4.9494,.9948,0;1.984,3.3307,0;3.6183,8.8639,0;2.6523,9.1227,0;1.8759,6.2249,0;2.8418,5.9661,0;7.2238,.3715,0;
Duplicates	CHEMBL5186607_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p0.sdf