CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194722 (2537357)

Formula C₂₉H₃₉FN₆O₃S

MW 570.73

InChIKey AEYPTUROGFRRAO-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

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 2.49

logP 5.7342

PSA 119.93

MR 164.99

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.11349

PM7_Total_Energy_ev -6732.68048

PM7_Electronic_Energy_ev -70590.85553

PM7_Dipole_Debye 4.57137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.945

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 534.67

PM7_COSMO_Volue_cubic_ang 682.24

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 7.945

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -4.3405

PM7_Electronigativity_ev 4.3405

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 2.6133916285199055

OPENEYE_Name (1~{R},3~{S},4~{R})-3-ethyl-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]piperidin-4-ol

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

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

InChI 1/C29H39FN6O3S/c1-6-29(30)17-35(12-10-25(29)37)28-31-11-9-26(34-28)33-27-13-22-21(18(2)3)7-8-24(23(22)14-32-27)36-15-20(19(36)4)16-40(5,38)39/h7-9,11,13-14,18-20,25,37H,6,10,12,15-17H2,1-5H3,(H,31,32,33,34)/f/h33H

InChI_3D 1S/C29H39FN6O3S/c1-6-29(30)17-35(12-10-25(29)37)28-31-11-9-26(34-28)33-27-13-22-21(18(2)3)7-8-24(23(22)14-32-27)36-15-20(19(36)4)16-40(5,38)39/h7-9,11,13-14,18-20,25,37H,6,10,12,15-17H2,1-5H3,(H,31,32,33,34)/t19-,20-,25-,29+/m1/s1

AuxInfo 1/1/N:23,24,25,22,26,28,1,2,3,14,5,15,4,6,16,27,17,29,20,18,9,7,8,10,19,11,12,13,21,39,31,30,35,32,34,33,38,36,37,40/E:(2,3)(38,39)/F:m/E:m/CRV:40.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s6s7;s1d7;s2d8;s3;d4;;;s14;;;s16;s14;s18;s17s19;s20;;;;;s18;s21s23;s9s24s25;d6s12;s5d13;d11s13;s10s16s20;s13s15s17;s11s12;;;s19;s21;s26s27d36d37;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;s28;s29;s35;s38;/rC:;0,1.0089,0;3.4679,-2.0049,0;2.6039,-.5053,0;3.4623,-3.0099,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.3381,-1.5121,0;3.4805,-.0073,0;5.197,-3.0197,0;7.8056,-3.532,0;6.9365,-3.027,0;1.5777,3.9755,0;6.0649,-4.5272,0;.8707,4.6826,0;7.8,-4.532,0;.1637,3.9755,0;6.9341,-5.0321,0;-.5435,3.2684,0;5.1627,-7.1357,0;1.8718,-1.4982,0;-.1282,-1.5004,0;-1.781,7.3342,0;-.3667,5.92,0;5.8068,-6.3707,0;.8718,-1.4993,0;3.4848,1.0014,0;4.3268,-3.5223,0;5.2027,-2.0146,0;.8707,3.2685,0;6.0617,-3.522,0;4.3437,-.5122,0;-.3667,7.3342,0;-1.781,5.92,0;9.5245,-4.2345,0;7.5762,-5.7987,0;-1.0738,6.6271,0;-.4326,-.2506,0;-.4338,1.2576,0;3.0367,-1.7518,0;2.6011,-1.0053,0;3.0271,-3.2563,0;2.614,2.0125,0;8.2976,-3.6211,0;7.9784,-3.0627,0;7.2597,-2.6455,0;6.6177,-2.6418,0;1.9313,4.3291,0;1.9313,3.622,0;5.5724,-4.441,0;5.8935,-4.9969,0;1.2243,5.0361,0;7.9702,-5.0021,0;-.1899,4.3291,0;-.1899,2.9149,0;-.897,2.9149,0;-.897,3.622,0;5.5452,-7.4577,0;4.7802,-6.8136,0;4.8406,-7.5181,0;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;5.4244,-6.0487,0;6.1893,-6.6928,0;.8723,-1.9993,0;4.7781,-.2646,0;9.8445,-4.6187,0;

Duplicates CHEMBL5194722

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194722.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194722.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194722.sdf

Formula	C₂₉H₃₉FN₆O₃S
MW	570.73
InChIKey	AEYPTUROGFRRAO-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
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	2.49
logP	5.7342
PSA	119.93
MR	164.99
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.11349
PM7_Total_Energy_ev	-6732.68048
PM7_Electronic_Energy_ev	-70590.85553
PM7_Dipole_Debye	4.57137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.945
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	534.67
PM7_COSMO_Volue_cubic_ang	682.24
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	7.945
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-4.3405
PM7_Electronigativity_ev	4.3405
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	2.6133916285199055
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-ethyl-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]piperidin-4-ol
SMILES	c1cc(c2cnc(cc2c1C(C)C)Nc3ccnc(n3)N4CCC(C(C4)(CC)F)O)N5CC(C5C)CS(=O)(=O)C
Canonical_SMILES	CC[C@]1(F)CN(CC[C@H]1O)c1nccc(n1)Nc1ncc2c(c1)c(ccc2N1C[C@@H]([C@H]1C)CS(=O)(=O)C)C(C)C
InChI	1/C29H39FN6O3S/c1-6-29(30)17-35(12-10-25(29)37)28-31-11-9-26(34-28)33-27-13-22-21(18(2)3)7-8-24(23(22)14-32-27)36-15-20(19(36)4)16-40(5,38)39/h7-9,11,13-14,18-20,25,37H,6,10,12,15-17H2,1-5H3,(H,31,32,33,34)/f/h33H
InChI_3D	1S/C29H39FN6O3S/c1-6-29(30)17-35(12-10-25(29)37)28-31-11-9-26(34-28)33-27-13-22-21(18(2)3)7-8-24(23(22)14-32-27)36-15-20(19(36)4)16-40(5,38)39/h7-9,11,13-14,18-20,25,37H,6,10,12,15-17H2,1-5H3,(H,31,32,33,34)/t19-,20-,25-,29+/m1/s1
AuxInfo	1/1/N:23,24,25,22,26,28,1,2,3,14,5,15,4,6,16,27,17,29,20,18,9,7,8,10,19,11,12,13,21,39,31,30,35,32,34,33,38,36,37,40/E:(2,3)(38,39)/F:m/E:m/CRV:40.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s6s7;s1d7;s2d8;s3;d4;;;s14;;;s16;s14;s18;s17s19;s20;;;;;s18;s21s23;s9s24s25;d6s12;s5d13;d11s13;s10s16s20;s13s15s17;s11s12;;;s19;s21;s26s27d36d37;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;s28;s29;s35;s38;/rC:;0,1.0089,0;3.4679,-2.0049,0;2.6039,-.5053,0;3.4623,-3.0099,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.3381,-1.5121,0;3.4805,-.0073,0;5.197,-3.0197,0;7.8056,-3.532,0;6.9365,-3.027,0;1.5777,3.9755,0;6.0649,-4.5272,0;.8707,4.6826,0;7.8,-4.532,0;.1637,3.9755,0;6.9341,-5.0321,0;-.5435,3.2684,0;5.1627,-7.1357,0;1.8718,-1.4982,0;-.1282,-1.5004,0;-1.781,7.3342,0;-.3667,5.92,0;5.8068,-6.3707,0;.8718,-1.4993,0;3.4848,1.0014,0;4.3268,-3.5223,0;5.2027,-2.0146,0;.8707,3.2685,0;6.0617,-3.522,0;4.3437,-.5122,0;-.3667,7.3342,0;-1.781,5.92,0;9.5245,-4.2345,0;7.5762,-5.7987,0;-1.0738,6.6271,0;-.4326,-.2506,0;-.4338,1.2576,0;3.0367,-1.7518,0;2.6011,-1.0053,0;3.0271,-3.2563,0;2.614,2.0125,0;8.2976,-3.6211,0;7.9784,-3.0627,0;7.2597,-2.6455,0;6.6177,-2.6418,0;1.9313,4.3291,0;1.9313,3.622,0;5.5724,-4.441,0;5.8935,-4.9969,0;1.2243,5.0361,0;7.9702,-5.0021,0;-.1899,4.3291,0;-.1899,2.9149,0;-.897,2.9149,0;-.897,3.622,0;5.5452,-7.4577,0;4.7802,-6.8136,0;4.8406,-7.5181,0;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;5.4244,-6.0487,0;6.1893,-6.6928,0;.8723,-1.9993,0;4.7781,-.2646,0;9.8445,-4.6187,0;
Duplicates	CHEMBL5194722
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194722.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194722.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194722.sdf