CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191510_s0_p7 (2533844)

Formula C₃₀H₂₉FN₅O₃S

MW 558.65

InChIKey VOGZWUOCZNASIL-FDEQDZEDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 4.9704

PSA 118.45

MR 164.932

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.07812

PM7_Total_Energy_ev -6527.13187

PM7_Electronic_Energy_ev -60061.33854

PM7_Dipole_Debye 45.72656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.121

PM7_LUMO_Energy_ev -4.033

PM7_COSMO_Area_square_ang 550.79

PM7_COSMO_Volue_cubic_ang 646.55

PM7_Electron_Affinity_ev 4.033

PM7_Ionization_Energy_ev 10.121

PM7_Energy_Gap_ev 6.088

PM7_Global_Hardness_ev 3.044

PM7_Global_Softness_ev 0.328515111695138

PM7_Chemical_Potential_ev -7.077

PM7_Electronigativity_ev 7.077

PM7_Back_Donation_Energy_ev -0.761

PM7_Electrophilicity_ev 8.22666376478318

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

SMILES c1cc2c(cc1c3ccc(cc3)N4CC[NH+](CC4)C)C(=O)N(C2)C(c5cc(ccc5O)F)C(=O)Nc6nccs6

Canonical_SMILES C[N@@H+]1CCN(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)/p+1/fC30H29FN5O3S/h33-34H/q+1

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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:;-2.3796,-1.3816,0;-1.51,-2.8829,0;.868,.5079,0;-3.2494,-1.8854,0;-2.3798,-3.3868,0;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;-1.5143,-1.8829,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;6.7858,-.5034,0;-3.254,-2.8906,0;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;-4.9846,-2.8906,0;-4.1151,-4.3918,0;-5.8544,-3.3944,0;-4.9849,-4.8955,0;-7.582,-4.0945,0;5.0358,-.5035,0;6.7118,-3.5929,0;-4.1193,-3.3918,0;3.2858,-.5036,0;-5.8588,-4.3993,0;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;-2.3796,-.8816,0;-1.0763,-3.1317,0;.868,1.0079,0;-3.6821,-1.6348,0;-2.3777,-3.8868,0;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;-4.6631,-2.5077,0;-5.3062,-2.5077,0;-3.943,-4.8612,0;-3.623,-4.3033,0;-6.0251,-2.9244,0;-6.347,-3.48,0;-5.3042,-5.2802,0;-4.6622,-5.2775,0;-7.4949,-3.6022,0;-7.6691,-4.5869,0;-8.0744,-4.0074,0;5.0358,-.0035,0;6.3349,-1.7534,0;6.2857,1.2265,0;-6.0282,-4.8697,0;

Duplicates CHEMBL5191510_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p7.sdf

Formula	C₃₀H₂₉FN₅O₃S
MW	558.65
InChIKey	VOGZWUOCZNASIL-FDEQDZEDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	4.9704
PSA	118.45
MR	164.932
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.07812
PM7_Total_Energy_ev	-6527.13187
PM7_Electronic_Energy_ev	-60061.33854
PM7_Dipole_Debye	45.72656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.121
PM7_LUMO_Energy_ev	-4.033
PM7_COSMO_Area_square_ang	550.79
PM7_COSMO_Volue_cubic_ang	646.55
PM7_Electron_Affinity_ev	4.033
PM7_Ionization_Energy_ev	10.121
PM7_Energy_Gap_ev	6.088
PM7_Global_Hardness_ev	3.044
PM7_Global_Softness_ev	0.328515111695138
PM7_Chemical_Potential_ev	-7.077
PM7_Electronigativity_ev	7.077
PM7_Back_Donation_Energy_ev	-0.761
PM7_Electrophilicity_ev	8.22666376478318
OPENEYE_Name	(2~{S})-2-(5-fluoro-2-hydroxy-phenyl)-2-[6-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-oxo-isoindolin-2-yl]-~{N}-thiazol-2-yl-acetamide
SMILES	c1cc2c(cc1c3ccc(cc3)N4CC[NH+](CC4)C)C(=O)N(C2)C(c5cc(ccc5O)F)C(=O)Nc6nccs6
Canonical_SMILES	C[N@@H+]1CCN(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)/p+1/fC30H29FN5O3S/h33-34H/q+1
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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:;-2.3796,-1.3816,0;-1.51,-2.8829,0;.868,.5079,0;-3.2494,-1.8854,0;-2.3798,-3.3868,0;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;-1.5143,-1.8829,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;6.7858,-.5034,0;-3.254,-2.8906,0;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;-4.9846,-2.8906,0;-4.1151,-4.3918,0;-5.8544,-3.3944,0;-4.9849,-4.8955,0;-7.582,-4.0945,0;5.0358,-.5035,0;6.7118,-3.5929,0;-4.1193,-3.3918,0;3.2858,-.5036,0;-5.8588,-4.3993,0;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;-2.3796,-.8816,0;-1.0763,-3.1317,0;.868,1.0079,0;-3.6821,-1.6348,0;-2.3777,-3.8868,0;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;-4.6631,-2.5077,0;-5.3062,-2.5077,0;-3.943,-4.8612,0;-3.623,-4.3033,0;-6.0251,-2.9244,0;-6.347,-3.48,0;-5.3042,-5.2802,0;-4.6622,-5.2775,0;-7.4949,-3.6022,0;-7.6691,-4.5869,0;-8.0744,-4.0074,0;5.0358,-.0035,0;6.3349,-1.7534,0;6.2857,1.2265,0;-6.0282,-4.8697,0;
Duplicates	CHEMBL5191510_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191510_s0_p7.sdf