CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196495 (2539291)

Formula C₂₈H₃₇FN₆O₃S

MW 556.7

InChIKey VKTRKEAYXURHJJ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.99

logP 5.3441

PSA 119.93

MR 160.184

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.858

PM7_Total_Energy_ev -6582.76126

PM7_Electronic_Energy_ev -67305.87103

PM7_Dipole_Debye 3.88197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.022

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 522.39

PM7_COSMO_Volue_cubic_ang 665.56

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.022

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 2.675487121944483

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

SMILES c1cc(c2cnc(cc2c1C(C)C)Nc3ccnc(n3)N4CCC(C(C4)(C)F)O)N5CC(C5C)CS(=O)(=O)C

Canonical_SMILES C[C@@H]1[C@H](CN1c1ccc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)C(C)C)CS(=O)(=O)C

InChI 1/C28H37FN6O3S/c1-17(2)20-6-7-23(35-14-19(18(35)3)15-39(5,37)38)22-13-31-26(12-21(20)22)32-25-8-10-30-27(33-25)34-11-9-24(36)28(4,29)16-34/h6-8,10,12-13,17-19,24,36H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/f/h32H

InChI_3D 1S/C28H37FN6O3S/c1-17(2)20-6-7-23(35-14-19(18(35)3)15-39(5,37)38)22-13-31-26(12-21(20)22)32-25-8-10-30-27(33-25)34-11-9-24(36)28(4,29)16-34/h6-8,10,12-13,17-19,24,36H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/t18-,19-,24-,28+/m1/s1

AuxInfo 1/1/N:24,25,22,23,26,1,2,3,14,5,15,4,6,16,27,17,28,20,18,9,7,8,10,19,11,12,13,21,38,30,29,34,31,33,32,37,35,36,39/E:(1,2)(37,38)/F:m/E:m/CRV:39.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s6s7;s1d7;s2d8;s3;d4;;;s14;;;s16;s14;s18;s17s19;s20;s21;;;;s18;s9s24s25;d6s12;s5d13;d11s13;s10s16s20;s13s15s17;s11s12;;;s19;s21;s26s27d35d36;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;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;7.8014,-4.2819,0;6.9323,-3.777,0;1.5777,3.9755,0;6.0607,-5.2772,0;.8707,4.6826,0;7.7958,-5.282,0;.1637,3.9755,0;6.9298,-5.7821,0;-.5435,3.2684,0;5.8026,-7.1207,0;1.8718,-1.4982,0;-.1282,-1.5004,0;-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;9.5203,-4.9844,0;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;8.2934,-4.3711,0;7.9742,-3.8127,0;7.2555,-3.3955,0;6.6134,-3.3918,0;1.9313,4.3291,0;1.9313,3.622,0;5.5682,-5.1909,0;5.8893,-5.7469,0;1.2243,5.0361,0;7.966,-5.7521,0;-.1899,4.3291,0;-.1899,2.9149,0;-.897,2.9149,0;-.897,3.622,0;6.1851,-7.4428,0;5.4202,-6.7987,0;5.4806,-7.5032,0;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;-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;9.8403,-5.3686,0;

Duplicates CHEMBL5196495

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196495.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196495.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196495.sdf

Formula	C₂₈H₃₇FN₆O₃S
MW	556.7
InChIKey	VKTRKEAYXURHJJ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.99
logP	5.3441
PSA	119.93
MR	160.184
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.858
PM7_Total_Energy_ev	-6582.76126
PM7_Electronic_Energy_ev	-67305.87103
PM7_Dipole_Debye	3.88197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.022
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	522.39
PM7_COSMO_Volue_cubic_ang	665.56
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.022
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	2.675487121944483
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-fluoro-1-[4-[[5-isopropyl-8-[(1~{S},2~{R},3~{S})-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-isoquinolyl]amino]pyrimidin-2-yl]-3-methyl-piperidin-4-ol
SMILES	c1cc(c2cnc(cc2c1C(C)C)Nc3ccnc(n3)N4CCC(C(C4)(C)F)O)N5CC(C5C)CS(=O)(=O)C
Canonical_SMILES	C[C@@H]1[C@H](CN1c1ccc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)C(C)C)CS(=O)(=O)C
InChI	1/C28H37FN6O3S/c1-17(2)20-6-7-23(35-14-19(18(35)3)15-39(5,37)38)22-13-31-26(12-21(20)22)32-25-8-10-30-27(33-25)34-11-9-24(36)28(4,29)16-34/h6-8,10,12-13,17-19,24,36H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/f/h32H
InChI_3D	1S/C28H37FN6O3S/c1-17(2)20-6-7-23(35-14-19(18(35)3)15-39(5,37)38)22-13-31-26(12-21(20)22)32-25-8-10-30-27(33-25)34-11-9-24(36)28(4,29)16-34/h6-8,10,12-13,17-19,24,36H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/t18-,19-,24-,28+/m1/s1
AuxInfo	1/1/N:24,25,22,23,26,1,2,3,14,5,15,4,6,16,27,17,28,20,18,9,7,8,10,19,11,12,13,21,38,30,29,34,31,33,32,37,35,36,39/E:(1,2)(37,38)/F:m/E:m/CRV:39.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s6s7;s1d7;s2d8;s3;d4;;;s14;;;s16;s14;s18;s17s19;s20;s21;;;;s18;s9s24s25;d6s12;s5d13;d11s13;s10s16s20;s13s15s17;s11s12;;;s19;s21;s26s27d35d36;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;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;7.8014,-4.2819,0;6.9323,-3.777,0;1.5777,3.9755,0;6.0607,-5.2772,0;.8707,4.6826,0;7.7958,-5.282,0;.1637,3.9755,0;6.9298,-5.7821,0;-.5435,3.2684,0;5.8026,-7.1207,0;1.8718,-1.4982,0;-.1282,-1.5004,0;-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;9.5203,-4.9844,0;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;8.2934,-4.3711,0;7.9742,-3.8127,0;7.2555,-3.3955,0;6.6134,-3.3918,0;1.9313,4.3291,0;1.9313,3.622,0;5.5682,-5.1909,0;5.8893,-5.7469,0;1.2243,5.0361,0;7.966,-5.7521,0;-.1899,4.3291,0;-.1899,2.9149,0;-.897,2.9149,0;-.897,3.622,0;6.1851,-7.4428,0;5.4202,-6.7987,0;5.4806,-7.5032,0;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;-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;9.8403,-5.3686,0;
Duplicates	CHEMBL5196495
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196495.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196495.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196495.sdf