CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187003 (2528885)

Formula C₂₅H₂₅FN₆OS

MW 476.57

InChIKey XZKCLYAZUXTBAT-IYGFCSSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 6.432

PSA 109.17

MR 135.689

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.96998

PM7_Total_Energy_ev -5462.43603

PM7_Electronic_Energy_ev -47982.80975

PM7_Dipole_Debye 4.25061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 486.06

PM7_COSMO_Volue_cubic_ang 561.37

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 2.4975860707919533

OPENEYE_Name 1-ethyl-3-[3-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]-2-pyridyl]amino]phenyl]urea

SMILES c1cc(cc(c1)NC(=O)NCC)Nc2cc(ccn2)c3c(nc(n3C)SC)c4ccc(cc4)F

Canonical_SMILES CCNC(=O)Nc1cccc(c1)Nc1nccc(c1)c1c(nc(n1C)SC)c1ccc(cc1)F

InChI 1/C25H25FN6OS/c1-4-27-24(33)30-20-7-5-6-19(15-20)29-21-14-17(12-13-28-21)23-22(31-25(34-3)32(23)2)16-8-10-18(26)11-9-16/h5-15H,4H2,1-3H3,(H,28,29)(H2,27,30,33)/f/h27,29-30H

InChI_3D 1S/C25H25FN6OS/c1-4-27-24(33)30-20-7-5-6-19(15-20)29-21-14-17(12-13-28-21)23-22(31-25(34-3)32(23)2)16-8-10-18(26)11-9-16/h5-15H,4H2,1-3H3,(H,28,29)(H2,27,30,33)

AuxInfo 1/1/N:22,23,24,25,1,4,5,2,3,6,7,8,11,9,10,12,13,16,14,15,19,17,18,21,20,33,31,26,29,30,27,28,32,34/E:(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;d8;s2d3;s8d9;s4d10;d5s10;s6d7;s12;s13d17;s9;;;;;;s22;s11d19;s17d20;s18s20s23;s14s19;s15s21;s21s25;d21;s16;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:.8727,4.504,0;3.2166,-1.7117,0;2.6776,-.0626,0;.8741,3.504,0;1.744,5.0053,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;2.6092,3.5014,0;-.8675,1.5027,0;2.4742,-1.0417,0;;1.7379,3.0001,0;2.6167,4.5065,0;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;4.3487,4.504,0;5.2185,7.0027,0;-2.4747,-1.0428,0;-.678,-4.2634,0;5.217,6.0027,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;1.735,2.0001,0;3.4834,5.0053,0;5.2155,5.0027,0;4.3472,3.504,0;5.3357,-.1065,0;-1.0863,-3.3505,0;.4397,4.754,0;3.1128,-2.2008,0;2.305,.2708,0;.4407,3.2546,0;1.7433,5.5053,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;3.0411,3.2495,0;-1.3012,1.7514,0;5.7185,7.0019,0;4.7185,7.0034,0;5.2192,7.5027,0;-2.3197,-.5674,0;-2.6298,-1.5181,0;-2.9501,-.8877,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;4.717,6.0034,0;5.717,6.0019,0;2.1673,1.7489,0;3.4842,5.5052,0;5.6481,4.752,0;

Duplicates CHEMBL5187003

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187003.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187003.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187003.sdf

Formula	C₂₅H₂₅FN₆OS
MW	476.57
InChIKey	XZKCLYAZUXTBAT-IYGFCSSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	6.432
PSA	109.17
MR	135.689
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.96998
PM7_Total_Energy_ev	-5462.43603
PM7_Electronic_Energy_ev	-47982.80975
PM7_Dipole_Debye	4.25061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	486.06
PM7_COSMO_Volue_cubic_ang	561.37
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	2.4975860707919533
OPENEYE_Name	1-ethyl-3-[3-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]-2-pyridyl]amino]phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)NCC)Nc2cc(ccn2)c3c(nc(n3C)SC)c4ccc(cc4)F
Canonical_SMILES	CCNC(=O)Nc1cccc(c1)Nc1nccc(c1)c1c(nc(n1C)SC)c1ccc(cc1)F
InChI	1/C25H25FN6OS/c1-4-27-24(33)30-20-7-5-6-19(15-20)29-21-14-17(12-13-28-21)23-22(31-25(34-3)32(23)2)16-8-10-18(26)11-9-16/h5-15H,4H2,1-3H3,(H,28,29)(H2,27,30,33)/f/h27,29-30H
InChI_3D	1S/C25H25FN6OS/c1-4-27-24(33)30-20-7-5-6-19(15-20)29-21-14-17(12-13-28-21)23-22(31-25(34-3)32(23)2)16-8-10-18(26)11-9-16/h5-15H,4H2,1-3H3,(H,28,29)(H2,27,30,33)
AuxInfo	1/1/N:22,23,24,25,1,4,5,2,3,6,7,8,11,9,10,12,13,16,14,15,19,17,18,21,20,33,31,26,29,30,27,28,32,34/E:(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;d8;s2d3;s8d9;s4d10;d5s10;s6d7;s12;s13d17;s9;;;;;;s22;s11d19;s17d20;s18s20s23;s14s19;s15s21;s21s25;d21;s16;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:.8727,4.504,0;3.2166,-1.7117,0;2.6776,-.0626,0;.8741,3.504,0;1.744,5.0053,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;2.6092,3.5014,0;-.8675,1.5027,0;2.4742,-1.0417,0;;1.7379,3.0001,0;2.6167,4.5065,0;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;4.3487,4.504,0;5.2185,7.0027,0;-2.4747,-1.0428,0;-.678,-4.2634,0;5.217,6.0027,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;1.735,2.0001,0;3.4834,5.0053,0;5.2155,5.0027,0;4.3472,3.504,0;5.3357,-.1065,0;-1.0863,-3.3505,0;.4397,4.754,0;3.1128,-2.2008,0;2.305,.2708,0;.4407,3.2546,0;1.7433,5.5053,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;3.0411,3.2495,0;-1.3012,1.7514,0;5.7185,7.0019,0;4.7185,7.0034,0;5.2192,7.5027,0;-2.3197,-.5674,0;-2.6298,-1.5181,0;-2.9501,-.8877,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;4.717,6.0034,0;5.717,6.0019,0;2.1673,1.7489,0;3.4842,5.5052,0;5.6481,4.752,0;
Duplicates	CHEMBL5187003
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187003.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187003.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187003.sdf