CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187021 (2528900)

Formula C₂₆H₃₃FN₈O₂

MW 508.6

InChIKey URIYZCBXTNEXJL-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.53

logP 3.3621

PSA 119.4

MR 147.209

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.12654

PM7_Total_Energy_ev -6183.39879

PM7_Electronic_Energy_ev -58497.86688

PM7_Dipole_Debye 1.43158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 517.19

PM7_COSMO_Volue_cubic_ang 606.61

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 3.0370907233757536

OPENEYE_Name 1-[6-[[2-[(1~{R},3~{S},4~{R})-3-fluoro-4-hydroxy-3-methyl-1-piperidyl]pyrimidin-4-yl]amino]-4-isopropyl-2,7-naphthyridin-1-yl]-~{N}-methyl-azetidine-3-carboxamide

SMILES c1cnc(nc1Nc2cc3c(cn2)c(ncc3C(C)C)N4CC(C4)C(=O)NC)N5CCC(C(C5)(C)F)O

Canonical_SMILES CNC(=O)[C@@H]1CN(C1)c1ncc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)C(C)C

InChI 1/C26H33FN8O2/c1-15(2)18-10-31-23(35-12-16(13-35)24(37)28-4)19-11-30-22(9-17(18)19)32-21-5-7-29-25(33-21)34-8-6-20(36)26(3,27)14-34/h5,7,9-11,15-16,20,36H,6,8,12-14H2,1-4H3,(H,28,37)(H,29,30,32,33)/f/h28,32H

InChI_3D 1S/C26H33FN8O2/c1-15(2)18-10-31-23(35-12-16(13-35)24(37)28-4)19-11-30-22(9-17(18)19)32-21-5-7-29-25(33-21)34-8-6-20(36)26(3,27)14-34/h5,7,9-11,15-16,20,36H,6,8,12-14H2,1-4H3,(H,28,37)(H,29,30,32,33)/t20-,26+/m1/s1

AuxInfo 1/1/N:23,24,22,25,1,14,3,15,2,5,4,16,17,18,26,19,6,8,7,20,10,11,9,13,12,21,37,34,29,28,27,33,30,32,31,36,35/E:(1,2)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4s6;d5s6;s7;s1;s2;;;;s14;;;;s13s16s17;s14;s18s20;s21;;;;s8s23s24;s5d9;s4d11;s3d12;d10s12;s9s16s17;s12s15s18;s10s11;s13s25;d13;s20;s21;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s33;s34;s36;/rC:-2.6014,1.4968,0;;-3.4726,1.998,0;0,2.0178,0;2.6098,.492,0;.8664,.4993,0;.8707,1.5082,0;1.7332,-.006,0;1.7418,2.0118,0;-2.6027,.4968,0;-.8707,.4993,0;-4.3378,.4944,0;2.458,5.1309,0;-6.9456,-.0222,0;-6.0773,.4842,0;1.0397,3.7209,0;2.4538,3.7168,0;-5.2032,-1.0145,0;1.7488,4.4259,0;-6.9383,-1.0222,0;-6.0715,-1.5209,0;-4.9421,-2.8577,0;.7276,-1.0004,0;2.7276,-1.0116,0;2.9112,6.8026,0;1.7276,-1.006,0;2.6141,1.5007,0;-.8707,1.5082,0;-4.3451,1.4993,0;-3.4666,-.0069,0;1.7447,3.0118,0;-5.2017,-.0094,0;-1.736,-.002,0;2.202,6.0976,0;3.4232,4.8693,0;-8.6633,-.7275,0;-6.7125,-2.2885,0;-2.1685,1.7468,0;.0005,-.5,0;-3.4719,2.498,0;0,2.5178,0;3.0414,.2396,0;-7.4374,-.1121,0;-7.1191,.4468,0;-6.4011,.8652,0;-5.759,.8699,0;.6872,4.0755,0;.6852,3.3684,0;2.8063,3.3622,0;2.8084,4.0693,0;-4.7108,-.9275,0;-5.0311,-1.484,0;1.3963,4.7805,0;-7.1077,-1.4926,0;-4.5602,-2.535,0;-5.3241,-3.1804,0;-4.6194,-3.2396,0;.7249,-1.5004,0;.7304,-.5004,0;.2276,-.9976,0;2.7248,-1.5116,0;2.7304,-.5116,0;3.2276,-1.0143,0;2.5586,7.1572,0;3.2637,6.4481,0;3.2657,7.1552,0;1.7248,-1.506,0;-1.7353,-.502,0;1.7194,6.2284,0;-8.9827,-1.1122,0;

Duplicates CHEMBL5187021

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187021.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187021.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187021.sdf

Formula	C₂₆H₃₃FN₈O₂
MW	508.6
InChIKey	URIYZCBXTNEXJL-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.53
logP	3.3621
PSA	119.4
MR	147.209
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.12654
PM7_Total_Energy_ev	-6183.39879
PM7_Electronic_Energy_ev	-58497.86688
PM7_Dipole_Debye	1.43158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	517.19
PM7_COSMO_Volue_cubic_ang	606.61
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	3.0370907233757536
OPENEYE_Name	1-[6-[[2-[(1~{R},3~{S},4~{R})-3-fluoro-4-hydroxy-3-methyl-1-piperidyl]pyrimidin-4-yl]amino]-4-isopropyl-2,7-naphthyridin-1-yl]-~{N}-methyl-azetidine-3-carboxamide
SMILES	c1cnc(nc1Nc2cc3c(cn2)c(ncc3C(C)C)N4CC(C4)C(=O)NC)N5CCC(C(C5)(C)F)O
Canonical_SMILES	CNC(=O)[C@@H]1CN(C1)c1ncc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)C(C)C
InChI	1/C26H33FN8O2/c1-15(2)18-10-31-23(35-12-16(13-35)24(37)28-4)19-11-30-22(9-17(18)19)32-21-5-7-29-25(33-21)34-8-6-20(36)26(3,27)14-34/h5,7,9-11,15-16,20,36H,6,8,12-14H2,1-4H3,(H,28,37)(H,29,30,32,33)/f/h28,32H
InChI_3D	1S/C26H33FN8O2/c1-15(2)18-10-31-23(35-12-16(13-35)24(37)28-4)19-11-30-22(9-17(18)19)32-21-5-7-29-25(33-21)34-8-6-20(36)26(3,27)14-34/h5,7,9-11,15-16,20,36H,6,8,12-14H2,1-4H3,(H,28,37)(H,29,30,32,33)/t20-,26+/m1/s1
AuxInfo	1/1/N:23,24,22,25,1,14,3,15,2,5,4,16,17,18,26,19,6,8,7,20,10,11,9,13,12,21,37,34,29,28,27,33,30,32,31,36,35/E:(1,2)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4s6;d5s6;s7;s1;s2;;;;s14;;;;s13s16s17;s14;s18s20;s21;;;;s8s23s24;s5d9;s4d11;s3d12;d10s12;s9s16s17;s12s15s18;s10s11;s13s25;d13;s20;s21;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s33;s34;s36;/rC:-2.6014,1.4968,0;;-3.4726,1.998,0;0,2.0178,0;2.6098,.492,0;.8664,.4993,0;.8707,1.5082,0;1.7332,-.006,0;1.7418,2.0118,0;-2.6027,.4968,0;-.8707,.4993,0;-4.3378,.4944,0;2.458,5.1309,0;-6.9456,-.0222,0;-6.0773,.4842,0;1.0397,3.7209,0;2.4538,3.7168,0;-5.2032,-1.0145,0;1.7488,4.4259,0;-6.9383,-1.0222,0;-6.0715,-1.5209,0;-4.9421,-2.8577,0;.7276,-1.0004,0;2.7276,-1.0116,0;2.9112,6.8026,0;1.7276,-1.006,0;2.6141,1.5007,0;-.8707,1.5082,0;-4.3451,1.4993,0;-3.4666,-.0069,0;1.7447,3.0118,0;-5.2017,-.0094,0;-1.736,-.002,0;2.202,6.0976,0;3.4232,4.8693,0;-8.6633,-.7275,0;-6.7125,-2.2885,0;-2.1685,1.7468,0;.0005,-.5,0;-3.4719,2.498,0;0,2.5178,0;3.0414,.2396,0;-7.4374,-.1121,0;-7.1191,.4468,0;-6.4011,.8652,0;-5.759,.8699,0;.6872,4.0755,0;.6852,3.3684,0;2.8063,3.3622,0;2.8084,4.0693,0;-4.7108,-.9275,0;-5.0311,-1.484,0;1.3963,4.7805,0;-7.1077,-1.4926,0;-4.5602,-2.535,0;-5.3241,-3.1804,0;-4.6194,-3.2396,0;.7249,-1.5004,0;.7304,-.5004,0;.2276,-.9976,0;2.7248,-1.5116,0;2.7304,-.5116,0;3.2276,-1.0143,0;2.5586,7.1572,0;3.2637,6.4481,0;3.2657,7.1552,0;1.7248,-1.506,0;-1.7353,-.502,0;1.7194,6.2284,0;-8.9827,-1.1122,0;
Duplicates	CHEMBL5187021
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187021.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187021.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187021.sdf