CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191510_s0_p0 (2533843)

Formula C₃₀H₂₈FN₅O₃S

MW 557.64

InChIKey VOGZWUOCZNASIL-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 4.7562

PSA 117.25

MR 163.969

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.75337

PM7_Total_Energy_ev -6520.15537

PM7_Electronic_Energy_ev -60117.47826

PM7_Dipole_Debye 7.84855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.176

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 543.26

PM7_COSMO_Volue_cubic_ang 640.21

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.176

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 2.6497206434316354

OPENEYE_Name (2~{S})-2-(5-fluoro-2-hydroxy-phenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-isoindolin-2-yl]-~{N}-thiazol-2-yl-acetamide

SMILES c1cc2c(cc1c3ccc(cc3)N4CCN(CC4)C)C(=O)N(C2)C(c5cc(ccc5O)F)C(=O)Nc6nccs6

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)c1ccc2c(c1)C(=O)N(C2)[C@@H](c1cc(F)ccc1O)C(=O)Nc1nccs1

InChI 1/C30H28FN5O3S/c1-34-11-13-35(14-12-34)23-7-4-19(5-8-23)20-2-3-21-18-36(29(39)24(21)16-20)27(25-17-22(31)6-9-26(25)37)28(38)33-30-32-10-15-40-30/h2-10,15-17,27,37H,11-14,18H2,1H3,(H,32,33,38)/f/h33H

InChI_3D 1S/C30H28FN5O3S/c1-34-11-13-35(14-12-34)23-7-4-19(5-8-23)20-2-3-21-18-36(29(39)24(21)16-20)27(25-17-22(31)6-9-26(25)37)28(38)33-30-32-10-15-40-30/h2-10,15-17,27,37H,11-14,18H2,1H3,(H,32,33,38)/t27-/m0/s1

AuxInfo 1/1/N:29,1,4,2,3,8,5,6,7,11,27,28,25,26,12,9,10,24,13,14,16,20,18,15,17,19,30,23,22,21,39,31,35,34,32,33,38,37,36,40/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;d7;;;;d11;s2d3;s1d9s13;s9;s4d15;s10;s5d6;s7d17;s8d10;;s15;;s16;;;s25;s26;;s17s23;s11d21;s18s25s26;s22s24s30;s27s28s29;s21s23;d22;d23;s19;s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s35;s38;/rC:;-.861,-2.507,0;-1.7306,-1.0057,0;.868,.5079,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;8.287,.3664,0;8.791,-.5034,0;.868,-1.5037,0;7.2897,-1.3732,0;6.4036,-4.5457,0;5.4036,-4.5445,0;-.8653,-1.507,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;6.7858,-.5034,0;-2.605,-2.5147,0;7.287,.362,0;8.2948,-1.3776,0;5.902,-3.0034,0;2.6938,-1.3184,0;5.0359,-1.5035,0;2.6938,.311,0;-3.4661,-4.0159,0;-4.3356,-2.5147,0;-4.3359,-4.5196,0;-5.2054,-3.0185,0;-6.0751,-4.5246,0;5.0358,-.5035,0;6.7118,-3.5929,0;-3.4703,-3.0159,0;3.2858,-.5036,0;-5.2098,-4.0234,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;6.7857,1.2272,0;8.7962,-2.2428,0;5.09,-3.5947,0;-.4337,.2487,0;-.4273,-2.7558,0;-1.7306,-.5057,0;.868,1.0079,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;8.5358,.8001,0;9.291,-.5012,0;.8677,-2.0037,0;7.0391,-1.8058,0;6.6976,-4.9502,0;5.1104,-4.9495,0;2.4905,.7678,0;3.1268,.561,0;-2.974,-3.9274,0;-3.294,-4.4853,0;-4.6572,-2.1318,0;-4.0141,-2.1318,0;-4.0132,-4.9016,0;-4.6552,-4.9043,0;-5.698,-3.1041,0;-5.3761,-2.5485,0;-5.8245,-4.9573,0;-6.3257,-4.092,0;-6.5078,-4.7752,0;5.0358,-.0035,0;6.3349,-1.7534,0;6.2857,1.2265,0;

Duplicates CHEMBL5191510_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p0.sdf

Formula	C₃₀H₂₈FN₅O₃S
MW	557.64
InChIKey	VOGZWUOCZNASIL-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	4.7562
PSA	117.25
MR	163.969
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.75337
PM7_Total_Energy_ev	-6520.15537
PM7_Electronic_Energy_ev	-60117.47826
PM7_Dipole_Debye	7.84855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.176
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	543.26
PM7_COSMO_Volue_cubic_ang	640.21
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.176
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	2.6497206434316354
OPENEYE_Name	(2~{S})-2-(5-fluoro-2-hydroxy-phenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-isoindolin-2-yl]-~{N}-thiazol-2-yl-acetamide
SMILES	c1cc2c(cc1c3ccc(cc3)N4CCN(CC4)C)C(=O)N(C2)C(c5cc(ccc5O)F)C(=O)Nc6nccs6
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)c1ccc2c(c1)C(=O)N(C2)[C@@H](c1cc(F)ccc1O)C(=O)Nc1nccs1
InChI	1/C30H28FN5O3S/c1-34-11-13-35(14-12-34)23-7-4-19(5-8-23)20-2-3-21-18-36(29(39)24(21)16-20)27(25-17-22(31)6-9-26(25)37)28(38)33-30-32-10-15-40-30/h2-10,15-17,27,37H,11-14,18H2,1H3,(H,32,33,38)/f/h33H
InChI_3D	1S/C30H28FN5O3S/c1-34-11-13-35(14-12-34)23-7-4-19(5-8-23)20-2-3-21-18-36(29(39)24(21)16-20)27(25-17-22(31)6-9-26(25)37)28(38)33-30-32-10-15-40-30/h2-10,15-17,27,37H,11-14,18H2,1H3,(H,32,33,38)/t27-/m0/s1
AuxInfo	1/1/N:29,1,4,2,3,8,5,6,7,11,27,28,25,26,12,9,10,24,13,14,16,20,18,15,17,19,30,23,22,21,39,31,35,34,32,33,38,37,36,40/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;d7;;;;d11;s2d3;s1d9s13;s9;s4d15;s10;s5d6;s7d17;s8d10;;s15;;s16;;;s25;s26;;s17s23;s11d21;s18s25s26;s22s24s30;s27s28s29;s21s23;d22;d23;s19;s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s35;s38;/rC:;-.861,-2.507,0;-1.7306,-1.0057,0;.868,.5079,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;8.287,.3664,0;8.791,-.5034,0;.868,-1.5037,0;7.2897,-1.3732,0;6.4036,-4.5457,0;5.4036,-4.5445,0;-.8653,-1.507,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;6.7858,-.5034,0;-2.605,-2.5147,0;7.287,.362,0;8.2948,-1.3776,0;5.902,-3.0034,0;2.6938,-1.3184,0;5.0359,-1.5035,0;2.6938,.311,0;-3.4661,-4.0159,0;-4.3356,-2.5147,0;-4.3359,-4.5196,0;-5.2054,-3.0185,0;-6.0751,-4.5246,0;5.0358,-.5035,0;6.7118,-3.5929,0;-3.4703,-3.0159,0;3.2858,-.5036,0;-5.2098,-4.0234,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;6.7857,1.2272,0;8.7962,-2.2428,0;5.09,-3.5947,0;-.4337,.2487,0;-.4273,-2.7558,0;-1.7306,-.5057,0;.868,1.0079,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;8.5358,.8001,0;9.291,-.5012,0;.8677,-2.0037,0;7.0391,-1.8058,0;6.6976,-4.9502,0;5.1104,-4.9495,0;2.4905,.7678,0;3.1268,.561,0;-2.974,-3.9274,0;-3.294,-4.4853,0;-4.6572,-2.1318,0;-4.0141,-2.1318,0;-4.0132,-4.9016,0;-4.6552,-4.9043,0;-5.698,-3.1041,0;-5.3761,-2.5485,0;-5.8245,-4.9573,0;-6.3257,-4.092,0;-6.5078,-4.7752,0;5.0358,-.0035,0;6.3349,-1.7534,0;6.2857,1.2265,0;
Duplicates	CHEMBL5191510_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p0.sdf