CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197130 (2539982)

Formula C₁₉H₂₆FN₅O

MW 359.45

InChIKey MYFZYEUZYNSCHX-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.7511

PSA 82.96

MR 101.336

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.35359

PM7_Total_Energy_ev -4377.0908

PM7_Electronic_Energy_ev -35217.68223

PM7_Dipole_Debye 3.28101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 387.43

PM7_COSMO_Volue_cubic_ang 440

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 2.70137092879257

OPENEYE_Name 4-[[2-(butylamino)-5-(6-fluoro-2-pyridyl)pyrimidin-4-yl]amino]cyclohexanol

SMILES c1cc(nc(c1)F)c2cnc(nc2NC3CCC(CC3)O)NCCCC

Canonical_SMILES CCCCNc1ncc(c(n1)N[C@@H]1CC[C@@H](CC1)O)c1cccc(n1)F

InChI 1/C19H26FN5O/c1-2-3-11-21-19-22-12-15(16-5-4-6-17(20)24-16)18(25-19)23-13-7-9-14(26)10-8-13/h4-6,12-14,26H,2-3,7-11H2,1H3,(H2,21,22,23,25)/f/h21,23H

InChI_3D 1S/C19H26FN5O/c1-2-3-11-21-19-22-12-15(16-5-4-6-17(20)24-16)18(25-19)23-13-7-9-14(26)10-8-13/h4-6,12-14,26H,2-3,7-11H2,1H3,(H2,21,22,23,25)/t13-,14+

AuxInfo 1/1/N:16,17,18,1,2,3,10,11,12,13,19,4,14,15,5,6,8,7,9,26,24,20,23,21,22,25/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2s5;s5;d3;;;;s10;s11;s10s11;s12s13;;s16;s17;s18;s4d9;d6s8;d7s9;s7s14;s9s19;s15;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6047,1.4962,0;-1.735,2.0001,0;-.8675,1.5027,0;-1.7393,3.0001,0;.8675,1.5027,0;-3.4744,2.9972,0;-1.224,6.1893,0;.1079,5.0775,0;-.5798,6.961,0;.7521,5.8491,0;-.8768,5.2515,0;.4115,6.7948,0;-7.8065,1.503,0;-6.9398,2.0018,0;-6.0731,2.5007,0;-5.2065,2.9995,0;-3.4786,1.9923,0;0,2.0104,0;-2.6048,3.5012,0;-.8741,3.5015,0;-4.3398,3.4984,0;.4036,8.5448,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6024,.9962,0;-1.6559,5.9374,0;-1.5467,6.5712,0;.5413,4.8281,0;-.0628,4.6075,0;-1.0139,7.209,0;-.4118,7.4319,0;1.1855,6.0985,0;1.0737,5.4663,0;-1.3689,5.1629,0;.9039,6.8819,0;-8.0559,1.9363,0;-7.5571,1.0696,0;-8.2399,1.2535,0;-6.6904,1.5685,0;-7.1893,2.4352,0;-6.3226,2.934,0;-5.8237,2.0673,0;-5.4559,3.4329,0;-4.957,2.5662,0;-.4407,3.2522,0;-4.3391,3.9984,0;.8355,8.7967,0;

Duplicates CHEMBL5197130;CHEMBL5222176

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197130.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197130.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197130.sdf

Formula	C₁₉H₂₆FN₅O
MW	359.45
InChIKey	MYFZYEUZYNSCHX-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.7511
PSA	82.96
MR	101.336
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.35359
PM7_Total_Energy_ev	-4377.0908
PM7_Electronic_Energy_ev	-35217.68223
PM7_Dipole_Debye	3.28101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	387.43
PM7_COSMO_Volue_cubic_ang	440
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	2.70137092879257
OPENEYE_Name	4-[[2-(butylamino)-5-(6-fluoro-2-pyridyl)pyrimidin-4-yl]amino]cyclohexanol
SMILES	c1cc(nc(c1)F)c2cnc(nc2NC3CCC(CC3)O)NCCCC
Canonical_SMILES	CCCCNc1ncc(c(n1)N[C@@H]1CC[C@@H](CC1)O)c1cccc(n1)F
InChI	1/C19H26FN5O/c1-2-3-11-21-19-22-12-15(16-5-4-6-17(20)24-16)18(25-19)23-13-7-9-14(26)10-8-13/h4-6,12-14,26H,2-3,7-11H2,1H3,(H2,21,22,23,25)/f/h21,23H
InChI_3D	1S/C19H26FN5O/c1-2-3-11-21-19-22-12-15(16-5-4-6-17(20)24-16)18(25-19)23-13-7-9-14(26)10-8-13/h4-6,12-14,26H,2-3,7-11H2,1H3,(H2,21,22,23,25)/t13-,14+
AuxInfo	1/1/N:16,17,18,1,2,3,10,11,12,13,19,4,14,15,5,6,8,7,9,26,24,20,23,21,22,25/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2s5;s5;d3;;;;s10;s11;s10s11;s12s13;;s16;s17;s18;s4d9;d6s8;d7s9;s7s14;s9s19;s15;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6047,1.4962,0;-1.735,2.0001,0;-.8675,1.5027,0;-1.7393,3.0001,0;.8675,1.5027,0;-3.4744,2.9972,0;-1.224,6.1893,0;.1079,5.0775,0;-.5798,6.961,0;.7521,5.8491,0;-.8768,5.2515,0;.4115,6.7948,0;-7.8065,1.503,0;-6.9398,2.0018,0;-6.0731,2.5007,0;-5.2065,2.9995,0;-3.4786,1.9923,0;0,2.0104,0;-2.6048,3.5012,0;-.8741,3.5015,0;-4.3398,3.4984,0;.4036,8.5448,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6024,.9962,0;-1.6559,5.9374,0;-1.5467,6.5712,0;.5413,4.8281,0;-.0628,4.6075,0;-1.0139,7.209,0;-.4118,7.4319,0;1.1855,6.0985,0;1.0737,5.4663,0;-1.3689,5.1629,0;.9039,6.8819,0;-8.0559,1.9363,0;-7.5571,1.0696,0;-8.2399,1.2535,0;-6.6904,1.5685,0;-7.1893,2.4352,0;-6.3226,2.934,0;-5.8237,2.0673,0;-5.4559,3.4329,0;-4.957,2.5662,0;-.4407,3.2522,0;-4.3391,3.9984,0;.8355,8.7967,0;
Duplicates	CHEMBL5197130;CHEMBL5222176
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197130.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197130.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197130.sdf