CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197975_p7 (2540877)

Formula C₂₁H₂₆FN₆O₂S

MW 445.54

InChIKey FPQBGLUWBCLXFG-IFYQVUDWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.4925

PSA 133.88

MR 123.414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.32787

PM7_Total_Energy_ev -5273.6558

PM7_Electronic_Energy_ev -44758.32238

PM7_Dipole_Debye 31.3787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.343

PM7_LUMO_Energy_ev -3.751

PM7_COSMO_Area_square_ang 447.08

PM7_COSMO_Volue_cubic_ang 522.47

PM7_Electron_Affinity_ev 3.751

PM7_Ionization_Energy_ev 10.343

PM7_Energy_Gap_ev 6.592

PM7_Global_Hardness_ev 3.296

PM7_Global_Softness_ev 0.30339805825242716

PM7_Chemical_Potential_ev -7.047

PM7_Electronigativity_ev 7.047

PM7_Back_Donation_Energy_ev -0.824

PM7_Electrophilicity_ev 7.533405491504855

OPENEYE_Name 7-(4-fluoro-2-isopropoxy-anilino)-~{N}-(piperidin-1-ium-4-ylmethyl)thiazolo[5,4-d]pyrimidine-2-carboxamide

SMILES c1cc(cc(c1Nc2c3c(ncn2)sc(n3)C(=O)NCC4CC[NH2+]CC4)OC(C)C)F

Canonical_SMILES CC(Oc1cc(F)ccc1Nc1ncnc2c1nc(s2)C(=O)NCC1CC[NH2+]CC1)C

InChI 1/C21H25FN6O2S/c1-12(2)30-16-9-14(22)3-4-15(16)27-18-17-20(26-11-25-18)31-21(28-17)19(29)24-10-13-5-7-23-8-6-13/h3-4,9,11-13,23H,5-8,10H2,1-2H3,(H,24,29)(H,25,26,27)/p+1/fC21H26FN6O2S/h23-24,27H/q+1

InChI_3D 1S/C21H25FN6O2S/c1-12(2)30-16-9-14(22)3-4-15(16)27-18-17-20(26-11-25-18)31-21(28-17)19(29)24-10-13-5-7-23-8-6-13/h3-4,9,11-13,23H,5-8,10H2,1-2H3,(H,24,29)(H,25,26,27)/p+1

AuxInfo 1/1/N:18,19,2,1,13,14,15,16,3,20,4,21,17,8,6,7,5,9,12,10,11,30,25,27,22,23,26,24,28,29,31/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d5;s5;;s11;;;s13;s14;s13s14;;;s17;s18s19;d4s9;s4d10;s5d11;s15s16;s6s9;s12s20;d12;s7s21;s8;s10s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s26;s27;s25;/rC:-.8631,-1.4944,0;-1.7339,-1.9965,0;-.8672,-3.4995,0;0,1.0058,0;1.736,-.0012,0;.0012,-1.9973,0;.0036,-2.9974,0;-1.7404,-3.0016,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;8.4741,1.7143,0;7.3602,.3841,0;9.2448,1.069,0;8.1309,-.2613,0;7.5357,1.3686,0;.8719,-5.4966,0;1.871,-4.4956,0;5.7857,1.3685,0;.871,-4.4966,0;;.868,1.5138,0;2.6938,-.3125,0;9.0771,.0779,0;.8675,-1.4978,0;4.7857,1.3684,0;4.7859,-.3636,0;.8701,-3.4966,0;-2.6067,-3.5012,0;2.6938,1.3169,0;-.8622,-.9944,0;-2.1661,-1.745,0;-.866,-3.9995,0;-.4337,1.2545,0;8.2228,2.1466,0;8.8565,2.0364,0;7.1103,-.049,0;6.8906,.5555,0;9.4935,1.5027,0;9.7155,.9003,0;8.3797,-.695,0;7.7476,-.5823,0;7.4479,1.8608,0;.3719,-5.497,0;1.3719,-5.4961,0;.8724,-5.9966,0;1.8715,-4.9956,0;1.8705,-3.9956,0;2.371,-4.4952,0;5.7858,.8685,0;5.7857,1.8685,0;.371,-4.497,0;9.5771,.0794,0;1.3004,-1.748,0;4.5357,1.8014,0;9.1635,-.4146,0;

Duplicates CHEMBL5197975_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197975_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197975_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197975_p7.sdf

Formula	C₂₁H₂₆FN₆O₂S
MW	445.54
InChIKey	FPQBGLUWBCLXFG-IFYQVUDWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.4925
PSA	133.88
MR	123.414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.32787
PM7_Total_Energy_ev	-5273.6558
PM7_Electronic_Energy_ev	-44758.32238
PM7_Dipole_Debye	31.3787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.343
PM7_LUMO_Energy_ev	-3.751
PM7_COSMO_Area_square_ang	447.08
PM7_COSMO_Volue_cubic_ang	522.47
PM7_Electron_Affinity_ev	3.751
PM7_Ionization_Energy_ev	10.343
PM7_Energy_Gap_ev	6.592
PM7_Global_Hardness_ev	3.296
PM7_Global_Softness_ev	0.30339805825242716
PM7_Chemical_Potential_ev	-7.047
PM7_Electronigativity_ev	7.047
PM7_Back_Donation_Energy_ev	-0.824
PM7_Electrophilicity_ev	7.533405491504855
OPENEYE_Name	7-(4-fluoro-2-isopropoxy-anilino)-~{N}-(piperidin-1-ium-4-ylmethyl)thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILES	c1cc(cc(c1Nc2c3c(ncn2)sc(n3)C(=O)NCC4CC[NH2+]CC4)OC(C)C)F
Canonical_SMILES	CC(Oc1cc(F)ccc1Nc1ncnc2c1nc(s2)C(=O)NCC1CC[NH2+]CC1)C
InChI	1/C21H25FN6O2S/c1-12(2)30-16-9-14(22)3-4-15(16)27-18-17-20(26-11-25-18)31-21(28-17)19(29)24-10-13-5-7-23-8-6-13/h3-4,9,11-13,23H,5-8,10H2,1-2H3,(H,24,29)(H,25,26,27)/p+1/fC21H26FN6O2S/h23-24,27H/q+1
InChI_3D	1S/C21H25FN6O2S/c1-12(2)30-16-9-14(22)3-4-15(16)27-18-17-20(26-11-25-18)31-21(28-17)19(29)24-10-13-5-7-23-8-6-13/h3-4,9,11-13,23H,5-8,10H2,1-2H3,(H,24,29)(H,25,26,27)/p+1
AuxInfo	1/1/N:18,19,2,1,13,14,15,16,3,20,4,21,17,8,6,7,5,9,12,10,11,30,25,27,22,23,26,24,28,29,31/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d5;s5;;s11;;;s13;s14;s13s14;;;s17;s18s19;d4s9;s4d10;s5d11;s15s16;s6s9;s12s20;d12;s7s21;s8;s10s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s26;s27;s25;/rC:-.8631,-1.4944,0;-1.7339,-1.9965,0;-.8672,-3.4995,0;0,1.0058,0;1.736,-.0012,0;.0012,-1.9973,0;.0036,-2.9974,0;-1.7404,-3.0016,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;8.4741,1.7143,0;7.3602,.3841,0;9.2448,1.069,0;8.1309,-.2613,0;7.5357,1.3686,0;.8719,-5.4966,0;1.871,-4.4956,0;5.7857,1.3685,0;.871,-4.4966,0;;.868,1.5138,0;2.6938,-.3125,0;9.0771,.0779,0;.8675,-1.4978,0;4.7857,1.3684,0;4.7859,-.3636,0;.8701,-3.4966,0;-2.6067,-3.5012,0;2.6938,1.3169,0;-.8622,-.9944,0;-2.1661,-1.745,0;-.866,-3.9995,0;-.4337,1.2545,0;8.2228,2.1466,0;8.8565,2.0364,0;7.1103,-.049,0;6.8906,.5555,0;9.4935,1.5027,0;9.7155,.9003,0;8.3797,-.695,0;7.7476,-.5823,0;7.4479,1.8608,0;.3719,-5.497,0;1.3719,-5.4961,0;.8724,-5.9966,0;1.8715,-4.9956,0;1.8705,-3.9956,0;2.371,-4.4952,0;5.7858,.8685,0;5.7857,1.8685,0;.371,-4.497,0;9.5771,.0794,0;1.3004,-1.748,0;4.5357,1.8014,0;9.1635,-.4146,0;
Duplicates	CHEMBL5197975_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197975_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197975_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197975_p7.sdf