CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185207 (2526969)

Formula C₂₆H₃₃FN₆O₂

MW 480.59

InChIKey KNTXXLCLNJBCPL-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.9634

PSA 97.64

MR 142.767

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.95344

PM7_Total_Energy_ev -5810.79606

PM7_Electronic_Energy_ev -54667.17795

PM7_Dipole_Debye 3.61968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.13

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 485.57

PM7_COSMO_Volue_cubic_ang 574.59

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.13

PM7_Energy_Gap_ev 7.293

PM7_Global_Hardness_ev 3.6465

PM7_Global_Softness_ev 0.2742355683532154

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -0.911625

PM7_Electrophilicity_ev 2.756310468942822

OPENEYE_Name (1~{R},3~{S},4~{R})-3-fluoro-1-[4-[[8-[(1~{R},2~{R},3~{S})-3-hydroxy-2-methyl-azetidin-1-yl]-5-isopropyl-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)O

Canonical_SMILES O[C@H]1CN([C@@H]1C)c1ccc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)C(C)C

InChI 1/C26H33FN6O2/c1-15(2)17-5-6-20(33-13-21(34)16(33)3)19-12-29-24(11-18(17)19)30-23-7-9-28-25(31-23)32-10-8-22(35)26(4,27)14-32/h5-7,9,11-12,15-16,21-22,34-35H,8,10,13-14H2,1-4H3,(H,28,29,30,31)/f/h30H

InChI_3D 1S/C26H33FN6O2/c1-15(2)17-5-6-20(33-13-21(34)16(33)3)19-12-29-24(11-18(17)19)30-23-7-9-28-25(31-23)32-10-8-22(35)26(4,27)14-32/h5-7,9,11-12,15-16,21-22,34-35H,8,10,13-14H2,1-4H3,(H,28,29,30,31)/t16-,21+,22-,26+/m1/s1

AuxInfo 1/1/N:24,25,22,23,1,2,3,14,5,15,4,6,16,17,26,20,9,7,8,10,19,18,11,12,13,21,35,28,27,32,29,31,30,34,33/E:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s6s7;s1d7;s2d8;s3;d4;;;s14;;;s14;s16;s19;s17s18;s20;s21;;;s9s24s25;d6s12;s5d13;d11s13;s10s16s20;s13s15s17;s11s12;s18;s19;s21;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;s32;s33;s34;/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;7.7958,-5.282,0;.8707,4.6826,0;.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;.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;9.5203,-4.9844,0;.1636,5.3897,0;7.572,-6.5487,0;-.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;7.966,-5.7521,0;1.2243,5.0361,0;-.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;.8723,-1.9993,0;4.7781,-.2646,0;9.8403,-5.3686,0;.293,5.8727,0;

Duplicates CHEMBL5185207

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185207.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185207.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185207.sdf

Formula	C₂₆H₃₃FN₆O₂
MW	480.59
InChIKey	KNTXXLCLNJBCPL-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.9634
PSA	97.64
MR	142.767
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.95344
PM7_Total_Energy_ev	-5810.79606
PM7_Electronic_Energy_ev	-54667.17795
PM7_Dipole_Debye	3.61968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.13
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	485.57
PM7_COSMO_Volue_cubic_ang	574.59
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.13
PM7_Energy_Gap_ev	7.293
PM7_Global_Hardness_ev	3.6465
PM7_Global_Softness_ev	0.2742355683532154
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-0.911625
PM7_Electrophilicity_ev	2.756310468942822
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-fluoro-1-[4-[[8-[(1~{R},2~{R},3~{S})-3-hydroxy-2-methyl-azetidin-1-yl]-5-isopropyl-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)O
Canonical_SMILES	O[C@H]1CN([C@@H]1C)c1ccc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)C(C)C
InChI	1/C26H33FN6O2/c1-15(2)17-5-6-20(33-13-21(34)16(33)3)19-12-29-24(11-18(17)19)30-23-7-9-28-25(31-23)32-10-8-22(35)26(4,27)14-32/h5-7,9,11-12,15-16,21-22,34-35H,8,10,13-14H2,1-4H3,(H,28,29,30,31)/f/h30H
InChI_3D	1S/C26H33FN6O2/c1-15(2)17-5-6-20(33-13-21(34)16(33)3)19-12-29-24(11-18(17)19)30-23-7-9-28-25(31-23)32-10-8-22(35)26(4,27)14-32/h5-7,9,11-12,15-16,21-22,34-35H,8,10,13-14H2,1-4H3,(H,28,29,30,31)/t16-,21+,22-,26+/m1/s1
AuxInfo	1/1/N:24,25,22,23,1,2,3,14,5,15,4,6,16,17,26,20,9,7,8,10,19,18,11,12,13,21,35,28,27,32,29,31,30,34,33/E:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s6s7;s1d7;s2d8;s3;d4;;;s14;;;s14;s16;s19;s17s18;s20;s21;;;s9s24s25;d6s12;s5d13;d11s13;s10s16s20;s13s15s17;s11s12;s18;s19;s21;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;s32;s33;s34;/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;7.7958,-5.282,0;.8707,4.6826,0;.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;.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;9.5203,-4.9844,0;.1636,5.3897,0;7.572,-6.5487,0;-.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;7.966,-5.7521,0;1.2243,5.0361,0;-.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;.8723,-1.9993,0;4.7781,-.2646,0;9.8403,-5.3686,0;.293,5.8727,0;
Duplicates	CHEMBL5185207
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185207.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185207.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185207.sdf