CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186607_s0_p7 (2528461)

Formula C₃₁H₃₄F₃N₅O₄

MW 597.64

InChIKey DQISUJQMAMQPPK-HUVBXKMZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.41

logP 2.9909

PSA 87.83

MR 171.432

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.55005

PM7_Total_Energy_ev -7757.9694

PM7_Electronic_Energy_ev -79540.7375

PM7_Dipole_Debye 35.54528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.169

PM7_LUMO_Energy_ev -6.835

PM7_COSMO_Area_square_ang 516.31

PM7_COSMO_Volue_cubic_ang 699.66

PM7_Electron_Affinity_ev 6.835

PM7_Ionization_Energy_ev 13.169

PM7_Energy_Gap_ev 6.334

PM7_Global_Hardness_ev 3.167

PM7_Global_Softness_ev 0.3157562361856647

PM7_Chemical_Potential_ev -10.002

PM7_Electronigativity_ev 10.002

PM7_Back_Donation_Energy_ev -0.79175

PM7_Electrophilicity_ev 15.79412756551942

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

SMILES C(#CC[NH+]1CC(C1)Oc2cccc3c2CN(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+]1C[C@H](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)/p+2/fC31H34F3N5O4/h35-37H/q+2

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)/p+2/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;/rC:5.3476,7.0046,0;4.4816,6.5046,0;;.868,-.4979,0;8.4522,12.928,0;10.0837,12.3378,0;8.1103,11.9828,0;9.7418,11.3925,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;9.4372,13.1007,0;8.7533,11.2102,0;.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;7.4281,10.0971,0;9.0594,9.5069,0;7.0862,9.1519,0;8.7175,8.5617,0;2.6,4.2637,0;1.2341,4.6297,0;5.0358,.5023,0;1.734,3.7637,0;6.2136,7.5046,0;3.6156,6.0046,0;9.7775,14.0411,0;6.7536,.2013,0;8.4131,10.2699,0;3.2858,.5022,0;7.7292,8.3796,0;2.1,5.1296,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;.868,3.2637,0;10.7178,13.7009,0;8.8371,14.3813,0;10.1177,14.9814,0;-.4327,-.2506,0;.8677,-.9979,0;8.1307,13.3109,0;10.5758,12.4263,0;7.6178,11.8965,0;10.065,11.0111,0;-.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;7.4281,10.5971,0;6.9356,10.1834,0;9.4932,9.2581,0;9.3794,9.8911,0;6.6532,9.4019,0;6.7641,8.7695,0;8.7204,8.0617,0;9.2102,8.4768,0;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;6.4636,7.0716,0;5.9636,7.9376,0;3.3656,6.4376,0;3.8656,5.5716,0;7.2238,.3715,0;7.902,7.9104,0;1.85,5.5626,0;

Duplicates CHEMBL5186607_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p7.sdf

Formula	C₃₁H₃₄F₃N₅O₄
MW	597.64
InChIKey	DQISUJQMAMQPPK-HUVBXKMZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.41
logP	2.9909
PSA	87.83
MR	171.432
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.55005
PM7_Total_Energy_ev	-7757.9694
PM7_Electronic_Energy_ev	-79540.7375
PM7_Dipole_Debye	35.54528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.169
PM7_LUMO_Energy_ev	-6.835
PM7_COSMO_Area_square_ang	516.31
PM7_COSMO_Volue_cubic_ang	699.66
PM7_Electron_Affinity_ev	6.835
PM7_Ionization_Energy_ev	13.169
PM7_Energy_Gap_ev	6.334
PM7_Global_Hardness_ev	3.167
PM7_Global_Softness_ev	0.3157562361856647
PM7_Chemical_Potential_ev	-10.002
PM7_Electronigativity_ev	10.002
PM7_Back_Donation_Energy_ev	-0.79175
PM7_Electrophilicity_ev	15.79412756551942
OPENEYE_Name	(3~{R})-3-[1-oxo-4-[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]but-2-ynyl]azetidin-1-ium-3-yl]oxy-isoindolin-2-yl]piperidine-2,6-dione
SMILES	C(#CC[NH+]1CC(C1)Oc2cccc3c2CN(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+]1C[C@H](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)/p+2/fC31H34F3N5O4/h35-37H/q+2
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)/p+2/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;/rC:5.3476,7.0046,0;4.4816,6.5046,0;;.868,-.4979,0;8.4522,12.928,0;10.0837,12.3378,0;8.1103,11.9828,0;9.7418,11.3925,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;9.4372,13.1007,0;8.7533,11.2102,0;.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;7.4281,10.0971,0;9.0594,9.5069,0;7.0862,9.1519,0;8.7175,8.5617,0;2.6,4.2637,0;1.2341,4.6297,0;5.0358,.5023,0;1.734,3.7637,0;6.2136,7.5046,0;3.6156,6.0046,0;9.7775,14.0411,0;6.7536,.2013,0;8.4131,10.2699,0;3.2858,.5022,0;7.7292,8.3796,0;2.1,5.1296,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;.868,3.2637,0;10.7178,13.7009,0;8.8371,14.3813,0;10.1177,14.9814,0;-.4327,-.2506,0;.8677,-.9979,0;8.1307,13.3109,0;10.5758,12.4263,0;7.6178,11.8965,0;10.065,11.0111,0;-.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;7.4281,10.5971,0;6.9356,10.1834,0;9.4932,9.2581,0;9.3794,9.8911,0;6.6532,9.4019,0;6.7641,8.7695,0;8.7204,8.0617,0;9.2102,8.4768,0;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;6.4636,7.0716,0;5.9636,7.9376,0;3.3656,6.4376,0;3.8656,5.5716,0;7.2238,.3715,0;7.902,7.9104,0;1.85,5.5626,0;
Duplicates	CHEMBL5186607_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186607_s0_p7.sdf