CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189114_s0 (2531154)

Formula C₂₆H₁₉FN₆O₂S

MW 498.54

InChIKey VTFJFSGVIVLQOB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.7806

PSA 124.15

MR 136.136

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.40573

PM7_Total_Energy_ev -5796.04428

PM7_Electronic_Energy_ev -49655.41409

PM7_Dipole_Debye 7.53479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 486.71

PM7_COSMO_Volue_cubic_ang 558.21

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.1437946067002085

OPENEYE_Name (2~{S})-2-(6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-4-ium-2-id-1-yl)-2-[4-fluoro-1-oxo-6-[2-(3-pyridyl)ethynyl]isoindolin-2-yl]-~{N}-thiazol-2-yl-acetamide

SMILES C(#Cc1cc2c(c(c1)F)CN(C2=O)C(c3c4[n+](c[n-]3)CCC4)C(=O)Nc5nccs5)c6cccnc6

Canonical_SMILES O=C([C@H](c1[nH]cn2c1CCC2)N1Cc2c(C1=O)cc(cc2F)C#Cc1cccnc1)Nc1nccs1

InChI 1/C26H19FN6O2S/c27-20-12-17(6-5-16-3-1-7-28-13-16)11-18-19(20)14-33(25(18)35)23(24(34)31-26-29-8-10-36-26)22-21-4-2-9-32(21)15-30-22/h1,3,7-8,10-13,15,23H,2,4,9,14H2,(H,29,31,34)/f/h31H

InChI_3D 1S/C26H20FN6O2S/c27-20-12-17(6-5-16-3-1-7-28-13-16)11-18-19(20)14-33(25(18)35)23(24(34)31-26-29-8-10-36-26)22-21-4-2-9-32(21)15-30-22/h1,3,7-8,10-13,15,23,30H,2,4,9,14H2,(H,29,31,34)/t23-/m0/s1

AuxInfo 1/5/N:3,24,4,23,1,2,7,8,25,10,5,6,9,22,11,12,13,14,15,16,17,18,26,21,20,19,35,28,29,27,32,30,31,34,33,36/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOFSHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;;;d8;;s1s4d9;s2d5s6;s5;d14;d6s15;;d17;;s14;;s15;s17;s23;s24;s18s21;s11s18;d7s9;s8d19;d11s17s25;s20s22s26;s19s21;d20;d21;s16;s10s19;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s32;/rC:-1.7306,-2.0082,0;-.8653,-1.507,0;-3.4592,-4.0145,0;-2.596,-3.5095,0;.868,-1.5037,0;;-4.3311,-3.5143,0;6.4036,-4.5457,0;-3.4679,-2.0093,0;5.4036,-4.5445,0;8.3247,-1.0032,0;-2.596,-2.5094,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;7.3735,.3058,0;6.7858,-.5034,0;5.902,-3.0034,0;2.6938,-1.3184,0;5.0359,-1.5035,0;2.6938,.311,0;7.3785,1.3115,0;8.3363,1.6175,0;8.9234,.8009,0;5.0358,-.5035,0;7.3735,-1.3124,0;-4.3399,-2.5092,0;6.7118,-3.5929,0;8.3246,-.0032,0;3.2858,-.5036,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;.868,1.5079,0;5.09,-3.5947,0;-3.457,-4.5145,0;-2.1623,-3.7582,0;.8677,-2.0037,0;-.4337,.2487,0;-4.7627,-3.7669,0;6.6976,-4.9502,0;-3.4679,-1.5093,0;5.1104,-4.9495,0;8.7292,-1.297,0;2.4905,.7678,0;3.1268,.561,0;7.2769,1.801,0;6.8809,1.2617,0;8.7706,1.8653,0;8.1352,2.0753,0;9.2917,.4628,0;9.2974,1.1327,0;5.0358,-.0035,0;6.3349,-1.7534,0;

Duplicates CHEMBL5189114_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189114_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189114_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189114_s0.sdf

Formula	C₂₆H₁₉FN₆O₂S
MW	498.54
InChIKey	VTFJFSGVIVLQOB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.7806
PSA	124.15
MR	136.136
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.40573
PM7_Total_Energy_ev	-5796.04428
PM7_Electronic_Energy_ev	-49655.41409
PM7_Dipole_Debye	7.53479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	486.71
PM7_COSMO_Volue_cubic_ang	558.21
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.1437946067002085
OPENEYE_Name	(2~{S})-2-(6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-4-ium-2-id-1-yl)-2-[4-fluoro-1-oxo-6-[2-(3-pyridyl)ethynyl]isoindolin-2-yl]-~{N}-thiazol-2-yl-acetamide
SMILES	C(#Cc1cc2c(c(c1)F)CN(C2=O)C(c3c4[n+](c[n-]3)CCC4)C(=O)Nc5nccs5)c6cccnc6
Canonical_SMILES	O=C([C@H](c1[nH]cn2c1CCC2)N1Cc2c(C1=O)cc(cc2F)C#Cc1cccnc1)Nc1nccs1
InChI	1/C26H19FN6O2S/c27-20-12-17(6-5-16-3-1-7-28-13-16)11-18-19(20)14-33(25(18)35)23(24(34)31-26-29-8-10-36-26)22-21-4-2-9-32(21)15-30-22/h1,3,7-8,10-13,15,23H,2,4,9,14H2,(H,29,31,34)/f/h31H
InChI_3D	1S/C26H20FN6O2S/c27-20-12-17(6-5-16-3-1-7-28-13-16)11-18-19(20)14-33(25(18)35)23(24(34)31-26-29-8-10-36-26)22-21-4-2-9-32(21)15-30-22/h1,3,7-8,10-13,15,23,30H,2,4,9,14H2,(H,29,31,34)/t23-/m0/s1
AuxInfo	1/5/N:3,24,4,23,1,2,7,8,25,10,5,6,9,22,11,12,13,14,15,16,17,18,26,21,20,19,35,28,29,27,32,30,31,34,33,36/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOFSHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;;;d8;;s1s4d9;s2d5s6;s5;d14;d6s15;;d17;;s14;;s15;s17;s23;s24;s18s21;s11s18;d7s9;s8d19;d11s17s25;s20s22s26;s19s21;d20;d21;s16;s10s19;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s32;/rC:-1.7306,-2.0082,0;-.8653,-1.507,0;-3.4592,-4.0145,0;-2.596,-3.5095,0;.868,-1.5037,0;;-4.3311,-3.5143,0;6.4036,-4.5457,0;-3.4679,-2.0093,0;5.4036,-4.5445,0;8.3247,-1.0032,0;-2.596,-2.5094,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;7.3735,.3058,0;6.7858,-.5034,0;5.902,-3.0034,0;2.6938,-1.3184,0;5.0359,-1.5035,0;2.6938,.311,0;7.3785,1.3115,0;8.3363,1.6175,0;8.9234,.8009,0;5.0358,-.5035,0;7.3735,-1.3124,0;-4.3399,-2.5092,0;6.7118,-3.5929,0;8.3246,-.0032,0;3.2858,-.5036,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;.868,1.5079,0;5.09,-3.5947,0;-3.457,-4.5145,0;-2.1623,-3.7582,0;.8677,-2.0037,0;-.4337,.2487,0;-4.7627,-3.7669,0;6.6976,-4.9502,0;-3.4679,-1.5093,0;5.1104,-4.9495,0;8.7292,-1.297,0;2.4905,.7678,0;3.1268,.561,0;7.2769,1.801,0;6.8809,1.2617,0;8.7706,1.8653,0;8.1352,2.0753,0;9.2917,.4628,0;9.2974,1.1327,0;5.0358,-.0035,0;6.3349,-1.7534,0;
Duplicates	CHEMBL5189114_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189114_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189114_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189114_s0.sdf