CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190781 (2533039)

Formula C₂₇H₂₉FN₆O₅

MW 536.56

InChIKey NCCKAQHBDSCCBR-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.78

logP 3.8342

PSA 119.01

MR 147.505

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.4646

PM7_Total_Energy_ev -6766.13289

PM7_Electronic_Energy_ev -61465.12335

PM7_Dipole_Debye 5.40232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 528.93

PM7_COSMO_Volue_cubic_ang 612.78

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.2320604987881105

OPENEYE_Name ~{tert}-butyl 4-[6-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(=O)OC(C)(C)C)F)OCCO2

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F)OC(C)(C)C

InChI 1/C27H29FN6O5/c1-27(2,3)39-26(36)34-10-8-33(9-11-34)24(35)18-5-7-22(29-15-18)31-25-30-16-19(28)23(32-25)17-4-6-20-21(14-17)38-13-12-37-20/h4-7,14-16H,8-13H2,1-3H3,(H,29,30,31,32)/f/h31H

InChI_3D 1S/C27H29FN6O5/c1-27(2,3)39-26(36)34-10-8-33(9-11-34)24(35)18-5-7-22(29-15-18)31-25-30-16-19(28)23(32-25)17-4-6-20-21(14-17)38-13-12-37-20/h4-7,14-16H,8-13H2,1-3H3,(H,29,30,31,32)

AuxInfo 1/1/N:24,25,26,1,2,3,4,18,19,20,21,22,23,5,6,7,8,9,12,10,11,14,13,16,15,17,27,39,28,29,33,30,31,32,34,35,36,37,38/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;;s18;s19;;s22;;;;s24s25s26;s6d14;s7d15;d13s15;s16s18s19;s17s20s21;s14s15;d16;d17;s10s22;s11s23;s17s27;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;/rC:-2.5791,-1.5091,0;;-2.5689,-2.5146,0;-.8675,.4975,0;-4.3151,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0162,0;-4.3142,-2.5183,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;1.7328,-.0038,0;1.7259,-4.7639,0;2.5969,-2.2526,0;.8621,-2.2501,0;2.5955,-3.2577,0;.8607,-3.2552,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;.8562,-7.2627,0;1.8577,-6.2641,0;-.1423,-6.2612,0;.8577,-6.2627,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;1.7303,-1.7538,0;1.7273,-3.764,0;-1.735,2.0001,0;2.5995,.495,0;2.5912,-5.2652,0;-3.4298,-4.019,0;-5.1774,-3.0233,0;.8591,-5.2627,0;-5.1908,-.0239,0;-2.148,-1.256,0;0,-.5,0;-2.1348,-2.7627,0;-1.3001,.2469,0;-4.7492,-1.2685,0;1.3012,1.7514,0;-4.7695,1.7337,0;2.7678,-1.7827,0;3.0893,-2.3397,0;.3695,-2.3357,0;.6927,-1.7797,0;3.0878,-3.1707,0;2.7676,-3.7271,0;.6872,-3.7241,0;.3686,-3.1667,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;.3562,-7.262,0;1.3562,-7.2634,0;.8555,-7.7627,0;1.857,-6.7641,0;1.8584,-5.7641,0;2.3577,-6.2649,0;-.1416,-5.7612,0;-.143,-6.7612,0;-.6423,-6.2605,0;-1.7365,2.5001,0;

Duplicates CHEMBL5190781

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190781.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190781.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190781.sdf

Formula	C₂₇H₂₉FN₆O₅
MW	536.56
InChIKey	NCCKAQHBDSCCBR-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.78
logP	3.8342
PSA	119.01
MR	147.505
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.4646
PM7_Total_Energy_ev	-6766.13289
PM7_Electronic_Energy_ev	-61465.12335
PM7_Dipole_Debye	5.40232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	528.93
PM7_COSMO_Volue_cubic_ang	612.78
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.2320604987881105
OPENEYE_Name	~{tert}-butyl 4-[6-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(=O)OC(C)(C)C)F)OCCO2
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F)OC(C)(C)C
InChI	1/C27H29FN6O5/c1-27(2,3)39-26(36)34-10-8-33(9-11-34)24(35)18-5-7-22(29-15-18)31-25-30-16-19(28)23(32-25)17-4-6-20-21(14-17)38-13-12-37-20/h4-7,14-16H,8-13H2,1-3H3,(H,29,30,31,32)/f/h31H
InChI_3D	1S/C27H29FN6O5/c1-27(2,3)39-26(36)34-10-8-33(9-11-34)24(35)18-5-7-22(29-15-18)31-25-30-16-19(28)23(32-25)17-4-6-20-21(14-17)38-13-12-37-20/h4-7,14-16H,8-13H2,1-3H3,(H,29,30,31,32)
AuxInfo	1/1/N:24,25,26,1,2,3,4,18,19,20,21,22,23,5,6,7,8,9,12,10,11,14,13,16,15,17,27,39,28,29,33,30,31,32,34,35,36,37,38/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;;s18;s19;;s22;;;;s24s25s26;s6d14;s7d15;d13s15;s16s18s19;s17s20s21;s14s15;d16;d17;s10s22;s11s23;s17s27;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;/rC:-2.5791,-1.5091,0;;-2.5689,-2.5146,0;-.8675,.4975,0;-4.3151,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0162,0;-4.3142,-2.5183,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;1.7328,-.0038,0;1.7259,-4.7639,0;2.5969,-2.2526,0;.8621,-2.2501,0;2.5955,-3.2577,0;.8607,-3.2552,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;.8562,-7.2627,0;1.8577,-6.2641,0;-.1423,-6.2612,0;.8577,-6.2627,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;1.7303,-1.7538,0;1.7273,-3.764,0;-1.735,2.0001,0;2.5995,.495,0;2.5912,-5.2652,0;-3.4298,-4.019,0;-5.1774,-3.0233,0;.8591,-5.2627,0;-5.1908,-.0239,0;-2.148,-1.256,0;0,-.5,0;-2.1348,-2.7627,0;-1.3001,.2469,0;-4.7492,-1.2685,0;1.3012,1.7514,0;-4.7695,1.7337,0;2.7678,-1.7827,0;3.0893,-2.3397,0;.3695,-2.3357,0;.6927,-1.7797,0;3.0878,-3.1707,0;2.7676,-3.7271,0;.6872,-3.7241,0;.3686,-3.1667,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;.3562,-7.262,0;1.3562,-7.2634,0;.8555,-7.7627,0;1.857,-6.7641,0;1.8584,-5.7641,0;2.3577,-6.2649,0;-.1416,-5.7612,0;-.143,-6.7612,0;-.6423,-6.2605,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5190781
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190781.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190781.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190781.sdf