CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188960 (2530976)

Formula C₂₁H₂₆FN₇O

MW 411.48

InChIKey VJKNRVJKHOCCCG-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

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 1.44

logP 3.4486

PSA 99.09

MR 119.219

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.58417

PM7_Total_Energy_ev -4993.85365

PM7_Electronic_Energy_ev -42119.3571

PM7_Dipole_Debye 2.20448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 424.64

PM7_COSMO_Volue_cubic_ang 481.25

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 2.9412077370603185

OPENEYE_Name (1~{R},3~{S},4~{R})-3-fluoro-1-[4-[[5-isopropyl-8-(methylamino)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

SMILES c1cnc(nc1Nc2cc3c(cn2)c(ncc3C(C)C)NC)N4CCC(C(C4)F)O

Canonical_SMILES CNc1ncc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@H](C1)F)O)C(C)C

InChI 1/C21H26FN7O/c1-12(2)14-9-26-20(23-3)15-10-25-19(8-13(14)15)27-18-4-6-24-21(28-18)29-7-5-17(30)16(22)11-29/h4,6,8-10,12,16-17,30H,5,7,11H2,1-3H3,(H,23,26)(H,24,25,27,28)/f/h23,27H

InChI_3D 1S/C21H26FN7O/c1-12(2)14-9-26-20(23-3)15-10-25-19(8-13(14)15)27-18-4-6-24-21(28-18)29-7-5-17(30)16(22)11-29/h4,6,8-10,12,16-17,30H,5,7,11H2,1-3H3,(H,23,26)(H,24,25,27,28)/t16-,17+/m0/s1

AuxInfo 1/1/N:18,19,20,1,13,3,14,2,5,4,15,21,6,8,7,17,16,9,10,11,12,30,28,24,22,23,27,25,26,29/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4s6;d5s6;s1;s2;s7;;;s13;;s13;s15s16;;;;s8s18s19;s4d10;s5d11;s3d12;d9s12;s12s14s15;s9s10;s11s20;s16;s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s27;s28;s29;/rC:-3.4666,-.0069,0;;-4.3378,.4944,0;0,2.0178,0;2.6098,.492,0;.8664,.4993,0;.8707,1.5082,0;1.7332,-.006,0;-2.6027,.4968,0;-.8707,.4993,0;1.7418,2.0118,0;-3.4726,1.998,0;-2.6015,4.5097,0;-2.603,3.5045,0;-4.338,3.507,0;-3.4683,5.0084,0;-4.3365,4.5122,0;.7276,-1.0004,0;2.7276,-1.0116,0;2.6122,3.5093,0;1.7276,-1.006,0;-.8707,1.5082,0;2.6141,1.5007,0;-4.3451,1.4993,0;-2.6014,1.4968,0;-3.4712,2.998,0;-1.736,-.002,0;1.7447,3.0118,0;-4.59,6.3517,0;-5.3218,4.3409,0;-3.4652,-.5069,0;.0005,-.5,0;-4.7697,.2425,0;0,2.5178,0;3.0414,.2396,0;-2.4308,4.9796,0;-2.1092,4.4226,0;-2.1106,3.5916,0;-2.4308,3.0351,0;-4.5115,3.038,0;-4.8301,3.5955,0;-3.1468,5.3913,0;-4.506,4.9826,0;.7249,-1.5004,0;.7304,-.5004,0;.2276,-.9976,0;2.7248,-1.5116,0;2.7304,-.5116,0;3.2276,-1.0143,0;2.8609,3.0755,0;2.3635,3.943,0;3.0459,3.758,0;1.7248,-1.506,0;-1.7353,-.502,0;1.3124,3.2631,0;-4.4179,6.8211,0;

Duplicates CHEMBL5188960

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188960.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188960.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188960.sdf

Formula	C₂₁H₂₆FN₇O
MW	411.48
InChIKey	VJKNRVJKHOCCCG-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
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	1.44
logP	3.4486
PSA	99.09
MR	119.219
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.58417
PM7_Total_Energy_ev	-4993.85365
PM7_Electronic_Energy_ev	-42119.3571
PM7_Dipole_Debye	2.20448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	424.64
PM7_COSMO_Volue_cubic_ang	481.25
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	2.9412077370603185
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-fluoro-1-[4-[[5-isopropyl-8-(methylamino)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILES	c1cnc(nc1Nc2cc3c(cn2)c(ncc3C(C)C)NC)N4CCC(C(C4)F)O
Canonical_SMILES	CNc1ncc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@H](C1)F)O)C(C)C
InChI	1/C21H26FN7O/c1-12(2)14-9-26-20(23-3)15-10-25-19(8-13(14)15)27-18-4-6-24-21(28-18)29-7-5-17(30)16(22)11-29/h4,6,8-10,12,16-17,30H,5,7,11H2,1-3H3,(H,23,26)(H,24,25,27,28)/f/h23,27H
InChI_3D	1S/C21H26FN7O/c1-12(2)14-9-26-20(23-3)15-10-25-19(8-13(14)15)27-18-4-6-24-21(28-18)29-7-5-17(30)16(22)11-29/h4,6,8-10,12,16-17,30H,5,7,11H2,1-3H3,(H,23,26)(H,24,25,27,28)/t16-,17+/m0/s1
AuxInfo	1/1/N:18,19,20,1,13,3,14,2,5,4,15,21,6,8,7,17,16,9,10,11,12,30,28,24,22,23,27,25,26,29/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4s6;d5s6;s1;s2;s7;;;s13;;s13;s15s16;;;;s8s18s19;s4d10;s5d11;s3d12;d9s12;s12s14s15;s9s10;s11s20;s16;s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s27;s28;s29;/rC:-3.4666,-.0069,0;;-4.3378,.4944,0;0,2.0178,0;2.6098,.492,0;.8664,.4993,0;.8707,1.5082,0;1.7332,-.006,0;-2.6027,.4968,0;-.8707,.4993,0;1.7418,2.0118,0;-3.4726,1.998,0;-2.6015,4.5097,0;-2.603,3.5045,0;-4.338,3.507,0;-3.4683,5.0084,0;-4.3365,4.5122,0;.7276,-1.0004,0;2.7276,-1.0116,0;2.6122,3.5093,0;1.7276,-1.006,0;-.8707,1.5082,0;2.6141,1.5007,0;-4.3451,1.4993,0;-2.6014,1.4968,0;-3.4712,2.998,0;-1.736,-.002,0;1.7447,3.0118,0;-4.59,6.3517,0;-5.3218,4.3409,0;-3.4652,-.5069,0;.0005,-.5,0;-4.7697,.2425,0;0,2.5178,0;3.0414,.2396,0;-2.4308,4.9796,0;-2.1092,4.4226,0;-2.1106,3.5916,0;-2.4308,3.0351,0;-4.5115,3.038,0;-4.8301,3.5955,0;-3.1468,5.3913,0;-4.506,4.9826,0;.7249,-1.5004,0;.7304,-.5004,0;.2276,-.9976,0;2.7248,-1.5116,0;2.7304,-.5116,0;3.2276,-1.0143,0;2.8609,3.0755,0;2.3635,3.943,0;3.0459,3.758,0;1.7248,-1.506,0;-1.7353,-.502,0;1.3124,3.2631,0;-4.4179,6.8211,0;
Duplicates	CHEMBL5188960
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188960.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188960.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188960.sdf