CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188902 (2530911)

Formula C₂₂H₂₄F₂N₄O₄S

MW 478.52

InChIKey MJTUKFVFXWZPAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.9806

PSA 102.77

MR 122.063

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.78226

PM7_Total_Energy_ev -6059.25975

PM7_Electronic_Energy_ev -49389.61937

PM7_Dipole_Debye 3.03971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 460.39

PM7_COSMO_Volue_cubic_ang 527.78

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -5.4525

PM7_Electronigativity_ev 5.4525

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 3.7867477072984332

OPENEYE_Name isopropyl 4-[6-(2,5-difluoro-4-methylsulfonyl-phenyl)pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate

SMILES c1cc(nc2c1cnn2C3CCN(CC3)C(=O)OC(C)C)c4cc(c(cc4F)S(=O)(=O)C)F

Canonical_SMILES CC(OC(=O)N1CCC(CC1)n1ncc2c1nc(cc2)c1cc(F)c(cc1F)S(=O)(=O)C)C

InChI 1/C22H24F2N4O4S/c1-13(2)32-22(29)27-8-6-15(7-9-27)28-21-14(12-25-28)4-5-19(26-21)16-10-18(24)20(11-17(16)23)33(3,30)31/h4-5,10-13,15H,6-9H2,1-3H3

InChI_3D 1S/C22H24F2N4O4S/c1-13(2)32-22(29)27-8-6-15(7-9-27)28-21-14(12-25-28)4-5-19(26-21)16-10-18(24)20(11-17(16)23)33(3,30)31/h4-5,10-13,15H,6-9H2,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,14,15,16,17,3,4,5,22,6,18,7,9,8,11,10,12,13,32,31,23,24,26,25,27,28,29,30,33/E:(1,2)(6,7)(8,9)(30,31)/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1s5;d3;s3;d4s7;s4d8;s2s7;d6;;;;s14;s15;s14s15;;;;s19s20;d5;d11s12;s12s18s23;s13s16s17;d13;;;s13s22;s8;s9;s10s21d28d29;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:.868,.5079,0;;-.861,-2.507,0;-2.6004,-1.5095,0;2.6938,.311,0;1.736,0,0;-.8653,-1.507,0;-1.7308,-3.0109,0;-1.7306,-1.0057,0;-2.605,-2.5147,0;0,-1.0058,0;1.736,-1.0071,0;2.1094,-5.775,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;1.673,-7.2164,0;-.1821,-6.4689,0;-4.3356,-3.5171,0;.7455,-6.8426,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;2.4831,-4.8475,0;2.7257,-6.5624,0;-2.9691,-3.8812,0;-3.9715,-2.1505,0;1.1192,-5.9151,0;-1.7265,-4.0108,0;-1.7306,-.0057,0;-3.4703,-3.0159,0;.868,1.0079,0;-.4337,.2487,0;-.4273,-2.7558,0;-3.0331,-1.2589,0;2.8483,.7865,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;1.4861,-7.6801,0;1.8599,-6.7526,0;2.1367,-7.4032,0;.0048,-6.0051,0;-.3689,-6.9326,0;-.6458,-6.282,0;-4.5862,-3.0844,0;-4.7683,-3.7677,0;-4.085,-3.9497,0;.5586,-7.3064,0;

Duplicates CHEMBL5188902

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188902.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188902.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188902.sdf

Formula	C₂₂H₂₄F₂N₄O₄S
MW	478.52
InChIKey	MJTUKFVFXWZPAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.9806
PSA	102.77
MR	122.063
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.78226
PM7_Total_Energy_ev	-6059.25975
PM7_Electronic_Energy_ev	-49389.61937
PM7_Dipole_Debye	3.03971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	460.39
PM7_COSMO_Volue_cubic_ang	527.78
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-5.4525
PM7_Electronigativity_ev	5.4525
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	3.7867477072984332
OPENEYE_Name	isopropyl 4-[6-(2,5-difluoro-4-methylsulfonyl-phenyl)pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate
SMILES	c1cc(nc2c1cnn2C3CCN(CC3)C(=O)OC(C)C)c4cc(c(cc4F)S(=O)(=O)C)F
Canonical_SMILES	CC(OC(=O)N1CCC(CC1)n1ncc2c1nc(cc2)c1cc(F)c(cc1F)S(=O)(=O)C)C
InChI	1/C22H24F2N4O4S/c1-13(2)32-22(29)27-8-6-15(7-9-27)28-21-14(12-25-28)4-5-19(26-21)16-10-18(24)20(11-17(16)23)33(3,30)31/h4-5,10-13,15H,6-9H2,1-3H3
InChI_3D	1S/C22H24F2N4O4S/c1-13(2)32-22(29)27-8-6-15(7-9-27)28-21-14(12-25-28)4-5-19(26-21)16-10-18(24)20(11-17(16)23)33(3,30)31/h4-5,10-13,15H,6-9H2,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,14,15,16,17,3,4,5,22,6,18,7,9,8,11,10,12,13,32,31,23,24,26,25,27,28,29,30,33/E:(1,2)(6,7)(8,9)(30,31)/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1s5;d3;s3;d4s7;s4d8;s2s7;d6;;;;s14;s15;s14s15;;;;s19s20;d5;d11s12;s12s18s23;s13s16s17;d13;;;s13s22;s8;s9;s10s21d28d29;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:.868,.5079,0;;-.861,-2.507,0;-2.6004,-1.5095,0;2.6938,.311,0;1.736,0,0;-.8653,-1.507,0;-1.7308,-3.0109,0;-1.7306,-1.0057,0;-2.605,-2.5147,0;0,-1.0058,0;1.736,-1.0071,0;2.1094,-5.775,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;1.673,-7.2164,0;-.1821,-6.4689,0;-4.3356,-3.5171,0;.7455,-6.8426,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;2.4831,-4.8475,0;2.7257,-6.5624,0;-2.9691,-3.8812,0;-3.9715,-2.1505,0;1.1192,-5.9151,0;-1.7265,-4.0108,0;-1.7306,-.0057,0;-3.4703,-3.0159,0;.868,1.0079,0;-.4337,.2487,0;-.4273,-2.7558,0;-3.0331,-1.2589,0;2.8483,.7865,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;1.4861,-7.6801,0;1.8599,-6.7526,0;2.1367,-7.4032,0;.0048,-6.0051,0;-.3689,-6.9326,0;-.6458,-6.282,0;-4.5862,-3.0844,0;-4.7683,-3.7677,0;-4.085,-3.9497,0;.5586,-7.3064,0;
Duplicates	CHEMBL5188902
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188902.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188902.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188902.sdf