CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193016 (2535472)

Formula C₂₈H₃₆F₂N₆O₄S

MW 590.69

InChIKey OXCAPCKBQKXXCL-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.73

logP 4.8761

PSA 129.16

MR 161.32

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.68096

PM7_Total_Energy_ev -7329.72791

PM7_Electronic_Energy_ev -76486.88019

PM7_Dipole_Debye 10.98575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.137

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 514.27

PM7_COSMO_Volue_cubic_ang 694.03

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.137

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 2.7909057726709783

OPENEYE_Name (1~{R},3~{R},4~{R})-5,5-difluoro-1-[4-[[5-isopropyl-8-[(1~{S},2~{R},3~{S})-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-isoquinolyl]amino]pyrimidin-2-yl]-4-methoxy-piperidin-3-ol

SMILES c1cc(c2cnc(cc2c1C(C)C)Nc3ccnc(n3)N4CC(C(C(C4)(F)F)OC)O)N5CC(C5C)CS(=O)(=O)C

Canonical_SMILES CO[C@@H]1[C@H](O)CN(CC1(F)F)c1nccc(n1)Nc1ncc2c(c1)c(ccc2N1C[C@@H]([C@H]1C)CS(=O)(=O)C)C(C)C

InChI 1/C28H36F2N6O4S/c1-16(2)19-6-7-22(36-12-18(17(36)3)14-41(5,38)39)21-11-32-25(10-20(19)21)33-24-8-9-31-27(34-24)35-13-23(37)26(40-4)28(29,30)15-35/h6-11,16-18,23,26,37H,12-15H2,1-5H3,(H,31,32,33,34)/f/h33H

InChI_3D 1S/C28H36F2N6O4S/c1-16(2)19-6-7-22(36-12-18(17(36)3)14-41(5,38)39)21-11-32-25(10-20(19)21)33-24-8-9-31-27(34-24)35-13-23(37)26(40-4)28(29,30)15-35/h6-11,16-18,23,26,37H,12-15H2,1-5H3,(H,31,32,33,34)/t17-,18-,23-,26-/m1/s1

AuxInfo 1/1/N:23,24,22,25,26,1,2,3,5,4,6,14,15,27,16,28,20,17,9,7,8,10,18,11,12,19,13,21,39,40,30,29,34,31,33,32,37,35,36,38,41/E:(1,2)(29,30)(38,39)/F:m/E:m/CRV:41.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s6s7;s1d7;s2d8;s3;d4;;;;;s14;s15;s18;s17;s16s19;s20;;;;;s17;s9s23s24;d6s12;s5d13;d11s13;s10s14s20;s13s15s16;s11s12;;;s18;s19s25;s21;s21;s26s27d35d36;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s34;s37;/rC:;0,1.0089,0;3.4637,-2.7548,0;2.6039,-.5053,0;3.4581,-3.7599,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.3339,-2.2621,0;3.4805,-.0073,0;5.1928,-3.7697,0;1.5777,3.9755,0;6.9323,-3.777,0;6.0607,-5.2772,0;.8707,4.6826,0;7.8014,-4.2819,0;7.7958,-5.282,0;.1637,3.9755,0;6.9298,-5.7821,0;-.5435,3.2684,0;1.8718,-1.4982,0;-.1282,-1.5004,0;8.7318,-7.8678,0;-1.781,7.3342,0;-.3667,5.92,0;.8718,-1.4993,0;3.4848,1.0014,0;4.3226,-4.2723,0;5.1985,-2.7646,0;.8707,3.2685,0;6.0575,-4.272,0;4.3437,-.5122,0;-.3667,7.3342,0;-1.781,5.92,0;9.5234,-4.5939,0;8.3915,-6.9275,0;6.2857,-6.547,0;7.572,-6.5487,0;-1.0738,6.6271,0;-.4326,-.2506,0;-.4338,1.2576,0;3.0325,-2.5018,0;2.6011,-1.0053,0;3.0229,-4.0062,0;2.614,2.0125,0;1.9313,4.3291,0;1.9313,3.622,0;7.2555,-3.3955,0;6.6134,-3.3918,0;5.5682,-5.1909,0;5.8893,-5.7469,0;1.2243,5.0361,0;7.9742,-3.8127,0;8.2885,-5.197,0;-.1899,4.3291,0;-.1899,2.9149,0;-.897,2.9149,0;-.897,3.622,0;1.8712,-.9982,0;1.8723,-1.9982,0;2.3718,-1.4977,0;-.1277,-2.0004,0;-.6282,-1.5009,0;-.1288,-1.0004,0;8.2617,-8.0379,0;9.202,-7.6976,0;8.902,-8.3379,0;-2.1345,6.9807,0;-1.4274,7.6878,0;-2.1345,7.6878,0;-.7203,5.5665,0;-.0132,6.2736,0;.8723,-1.9993,0;4.7781,-.2646,0;9.8466,-4.2123,0;

Duplicates CHEMBL5193016

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193016.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193016.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193016.sdf

Formula	C₂₈H₃₆F₂N₆O₄S
MW	590.69
InChIKey	OXCAPCKBQKXXCL-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.73
logP	4.8761
PSA	129.16
MR	161.32
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.68096
PM7_Total_Energy_ev	-7329.72791
PM7_Electronic_Energy_ev	-76486.88019
PM7_Dipole_Debye	10.98575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.137
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	514.27
PM7_COSMO_Volue_cubic_ang	694.03
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.137
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	2.7909057726709783
OPENEYE_Name	(1~{R},3~{R},4~{R})-5,5-difluoro-1-[4-[[5-isopropyl-8-[(1~{S},2~{R},3~{S})-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-isoquinolyl]amino]pyrimidin-2-yl]-4-methoxy-piperidin-3-ol
SMILES	c1cc(c2cnc(cc2c1C(C)C)Nc3ccnc(n3)N4CC(C(C(C4)(F)F)OC)O)N5CC(C5C)CS(=O)(=O)C
Canonical_SMILES	CO[C@@H]1[C@H](O)CN(CC1(F)F)c1nccc(n1)Nc1ncc2c(c1)c(ccc2N1C[C@@H]([C@H]1C)CS(=O)(=O)C)C(C)C
InChI	1/C28H36F2N6O4S/c1-16(2)19-6-7-22(36-12-18(17(36)3)14-41(5,38)39)21-11-32-25(10-20(19)21)33-24-8-9-31-27(34-24)35-13-23(37)26(40-4)28(29,30)15-35/h6-11,16-18,23,26,37H,12-15H2,1-5H3,(H,31,32,33,34)/f/h33H
InChI_3D	1S/C28H36F2N6O4S/c1-16(2)19-6-7-22(36-12-18(17(36)3)14-41(5,38)39)21-11-32-25(10-20(19)21)33-24-8-9-31-27(34-24)35-13-23(37)26(40-4)28(29,30)15-35/h6-11,16-18,23,26,37H,12-15H2,1-5H3,(H,31,32,33,34)/t17-,18-,23-,26-/m1/s1
AuxInfo	1/1/N:23,24,22,25,26,1,2,3,5,4,6,14,15,27,16,28,20,17,9,7,8,10,18,11,12,19,13,21,39,40,30,29,34,31,33,32,37,35,36,38,41/E:(1,2)(29,30)(38,39)/F:m/E:m/CRV:41.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s6s7;s1d7;s2d8;s3;d4;;;;;s14;s15;s18;s17;s16s19;s20;;;;;s17;s9s23s24;d6s12;s5d13;d11s13;s10s14s20;s13s15s16;s11s12;;;s18;s19s25;s21;s21;s26s27d35d36;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s34;s37;/rC:;0,1.0089,0;3.4637,-2.7548,0;2.6039,-.5053,0;3.4581,-3.7599,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.3339,-2.2621,0;3.4805,-.0073,0;5.1928,-3.7697,0;1.5777,3.9755,0;6.9323,-3.777,0;6.0607,-5.2772,0;.8707,4.6826,0;7.8014,-4.2819,0;7.7958,-5.282,0;.1637,3.9755,0;6.9298,-5.7821,0;-.5435,3.2684,0;1.8718,-1.4982,0;-.1282,-1.5004,0;8.7318,-7.8678,0;-1.781,7.3342,0;-.3667,5.92,0;.8718,-1.4993,0;3.4848,1.0014,0;4.3226,-4.2723,0;5.1985,-2.7646,0;.8707,3.2685,0;6.0575,-4.272,0;4.3437,-.5122,0;-.3667,7.3342,0;-1.781,5.92,0;9.5234,-4.5939,0;8.3915,-6.9275,0;6.2857,-6.547,0;7.572,-6.5487,0;-1.0738,6.6271,0;-.4326,-.2506,0;-.4338,1.2576,0;3.0325,-2.5018,0;2.6011,-1.0053,0;3.0229,-4.0062,0;2.614,2.0125,0;1.9313,4.3291,0;1.9313,3.622,0;7.2555,-3.3955,0;6.6134,-3.3918,0;5.5682,-5.1909,0;5.8893,-5.7469,0;1.2243,5.0361,0;7.9742,-3.8127,0;8.2885,-5.197,0;-.1899,4.3291,0;-.1899,2.9149,0;-.897,2.9149,0;-.897,3.622,0;1.8712,-.9982,0;1.8723,-1.9982,0;2.3718,-1.4977,0;-.1277,-2.0004,0;-.6282,-1.5009,0;-.1288,-1.0004,0;8.2617,-8.0379,0;9.202,-7.6976,0;8.902,-8.3379,0;-2.1345,6.9807,0;-1.4274,7.6878,0;-2.1345,7.6878,0;-.7203,5.5665,0;-.0132,6.2736,0;.8723,-1.9993,0;4.7781,-.2646,0;9.8466,-4.2123,0;
Duplicates	CHEMBL5193016
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193016.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193016.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193016.sdf