CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188250 (2530214)

Formula C₂₄H₂₀FN₅O₃S

MW 477.51

InChIKey UEOPDLSNUIJOSR-WTDYXGMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 5.062

PSA 145.3

MR 129.484

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.27424

PM7_Total_Energy_ev -5676.07568

PM7_Electronic_Energy_ev -48386.72003

PM7_Dipole_Debye 4.5983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 461.84

PM7_COSMO_Volue_cubic_ang 534.69

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 3.0330390963203464

OPENEYE_Name ~{N}-[3-[5-(2-acetamido-4-pyridyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]-2-fluoro-5-hydroxy-benzamide

SMILES c1cc(cc(c1)NC(=O)c2cc(ccc2F)O)c3c([nH]c(n3)SC)c4ccnc(c4)NC(=O)C

Canonical_SMILES CSc1nc(c([nH]1)c1ccnc(c1)NC(=O)C)c1cccc(c1)NC(=O)c1cc(O)ccc1F

InChI 1/C24H20FN5O3S/c1-13(31)27-20-11-15(8-9-26-20)22-21(29-24(30-22)34-2)14-4-3-5-16(10-14)28-23(33)18-12-17(32)6-7-19(18)25/h3-12,32H,1-2H3,(H,28,33)(H,29,30)(H,26,27,31)/f/h27-28,30H

InChI_3D 1S/C24H20FN5O3S/c1-13(31)27-20-11-15(8-9-26-20)22-21(29-24(30-22)34-2)14-4-3-5-16(10-14)28-23(33)18-12-17(32)6-7-19(18)25/h3-12,32H,1-2H3,(H,28,33)(H,29,30)(H,26,27,31)

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,10,7,8,9,22,11,12,14,15,13,16,19,17,18,21,20,33,25,29,28,26,27,31,32,30,34/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;d6;s2d7;s6d8;s9;d3s7;s4d9;s5d13;s11;s12d17;s8;;s13;;s22;;s10d19;s17d20;s18s20;s14s21;s19s22;d21;d22;s15;s16;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s27;s28;s29;s32;/rC:3.6311,.2513,0;2.6819,-.0635,0;4.3802,-.4189,0;8.1211,-3.7558,0;7.167,-4.0723,0;-.8675,.4975,0;3.2234,-1.712,0;.8675,.4975,0;7.5748,-2.109,0;-.8675,1.5027,0;2.4742,-1.0417,0;;6.6208,-2.4255,0;4.1802,-1.404,0;8.3202,-2.7758,0;6.412,-3.4087,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;5.8755,-1.7587,0;1.7379,3.0001,0;2.6054,3.4976,0;-.678,-4.2634,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;4.9254,-2.0707,0;1.735,2.0001,0;6.0803,-.7799,0;.8734,3.5027,0;9.2693,-2.461,0;5.4628,-3.7235,0;-1.0863,-3.3505,0;3.7328,.7409,0;2.3093,.2699,0;4.8548,-.2615,0;8.4952,-4.0875,0;7.0675,-4.5623,0;-1.3001,.2469,0;3.1195,-2.201,0;1.3001,.2469,0;7.6765,-1.6195,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;-1.2864,-1.4304,0;4.823,-2.5601,0;2.1673,1.7489,0;9.3703,-1.9713,0;

Duplicates CHEMBL5188250

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188250.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188250.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188250.sdf

Formula	C₂₄H₂₀FN₅O₃S
MW	477.51
InChIKey	UEOPDLSNUIJOSR-WTDYXGMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	5.062
PSA	145.3
MR	129.484
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.27424
PM7_Total_Energy_ev	-5676.07568
PM7_Electronic_Energy_ev	-48386.72003
PM7_Dipole_Debye	4.5983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	461.84
PM7_COSMO_Volue_cubic_ang	534.69
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	3.0330390963203464
OPENEYE_Name	~{N}-[3-[5-(2-acetamido-4-pyridyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]-2-fluoro-5-hydroxy-benzamide
SMILES	c1cc(cc(c1)NC(=O)c2cc(ccc2F)O)c3c([nH]c(n3)SC)c4ccnc(c4)NC(=O)C
Canonical_SMILES	CSc1nc(c([nH]1)c1ccnc(c1)NC(=O)C)c1cccc(c1)NC(=O)c1cc(O)ccc1F
InChI	1/C24H20FN5O3S/c1-13(31)27-20-11-15(8-9-26-20)22-21(29-24(30-22)34-2)14-4-3-5-16(10-14)28-23(33)18-12-17(32)6-7-19(18)25/h3-12,32H,1-2H3,(H,28,33)(H,29,30)(H,26,27,31)/f/h27-28,30H
InChI_3D	1S/C24H20FN5O3S/c1-13(31)27-20-11-15(8-9-26-20)22-21(29-24(30-22)34-2)14-4-3-5-16(10-14)28-23(33)18-12-17(32)6-7-19(18)25/h3-12,32H,1-2H3,(H,28,33)(H,29,30)(H,26,27,31)
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,10,7,8,9,22,11,12,14,15,13,16,19,17,18,21,20,33,25,29,28,26,27,31,32,30,34/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;d6;s2d7;s6d8;s9;d3s7;s4d9;s5d13;s11;s12d17;s8;;s13;;s22;;s10d19;s17d20;s18s20;s14s21;s19s22;d21;d22;s15;s16;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s27;s28;s29;s32;/rC:3.6311,.2513,0;2.6819,-.0635,0;4.3802,-.4189,0;8.1211,-3.7558,0;7.167,-4.0723,0;-.8675,.4975,0;3.2234,-1.712,0;.8675,.4975,0;7.5748,-2.109,0;-.8675,1.5027,0;2.4742,-1.0417,0;;6.6208,-2.4255,0;4.1802,-1.404,0;8.3202,-2.7758,0;6.412,-3.4087,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;5.8755,-1.7587,0;1.7379,3.0001,0;2.6054,3.4976,0;-.678,-4.2634,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;4.9254,-2.0707,0;1.735,2.0001,0;6.0803,-.7799,0;.8734,3.5027,0;9.2693,-2.461,0;5.4628,-3.7235,0;-1.0863,-3.3505,0;3.7328,.7409,0;2.3093,.2699,0;4.8548,-.2615,0;8.4952,-4.0875,0;7.0675,-4.5623,0;-1.3001,.2469,0;3.1195,-2.201,0;1.3001,.2469,0;7.6765,-1.6195,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;-1.2864,-1.4304,0;4.823,-2.5601,0;2.1673,1.7489,0;9.3703,-1.9713,0;
Duplicates	CHEMBL5188250
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188250.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188250.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188250.sdf