CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198992 (2541945)

Formula C₂₆H₃₄FN₇O₂

MW 495.6

InChIKey GBJAYAQWPSVFJF-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.8716

PSA 99.53

MR 145.293

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.39433

PM7_Total_Energy_ev -6010.17013

PM7_Electronic_Energy_ev -56735.91215

PM7_Dipole_Debye 1.40241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.413

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 509.06

PM7_COSMO_Volue_cubic_ang 601.58

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.413

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 2.9499790604026845

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

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

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

InChI 1/C26H34FN7O2/c1-16(2)19-10-30-24(34-12-17(13-34)14-36-4)20-11-29-23(9-18(19)20)31-22-5-7-28-25(32-22)33-8-6-21(35)26(3,27)15-33/h5,7,9-11,16-17,21,35H,6,8,12-15H2,1-4H3,(H,28,29,31,32)/f/h31H

InChI_3D 1S/C26H34FN7O2/c1-16(2)19-10-30-24(34-12-17(13-34)14-36-4)20-11-29-23(9-18(19)20)31-22-5-7-28-25(32-22)33-8-6-21(35)26(3,27)15-33/h5,7,9-11,16-17,21,35H,6,8,12-15H2,1-4H3,(H,28,29,31,32)/t21-,26+/m1/s1

AuxInfo 1/1/N:22,23,21,24,1,13,3,14,2,5,4,15,16,25,17,26,18,6,8,7,19,10,11,9,12,20,36,29,28,27,33,30,32,31,34,35/E:(1,2)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4s6;d5s6;s7;s1;s2;;;s13;;;;s15s16;s13;s17s19;s20;;;;s18;s8s22s23;s5d9;s4d11;s3d12;d10s12;s9s15s16;s12s14s17;s10s11;s19;s24s25;s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s33;s34;/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;-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;4.4082,7.0698,0;2.9899,5.6597,0;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;-8.6633,-.7275,0;3.699,6.3647,0;-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;4.7607,6.7152,0;4.0557,7.4244,0;4.7628,7.4223,0;3.3424,5.3051,0;2.6374,6.0143,0;1.7248,-1.506,0;-1.7353,-.502,0;-8.9827,-1.1122,0;

Duplicates CHEMBL5198992

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198992.sdf

Formula	C₂₆H₃₄FN₇O₂
MW	495.6
InChIKey	GBJAYAQWPSVFJF-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.8716
PSA	99.53
MR	145.293
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.39433
PM7_Total_Energy_ev	-6010.17013
PM7_Electronic_Energy_ev	-56735.91215
PM7_Dipole_Debye	1.40241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.413
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	509.06
PM7_COSMO_Volue_cubic_ang	601.58
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.413
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	2.9499790604026845
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-fluoro-1-[4-[[5-isopropyl-8-[3-(methoxymethyl)azetidin-1-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methyl-piperidin-4-ol
SMILES	c1cnc(nc1Nc2cc3c(cn2)c(ncc3C(C)C)N4CC(C4)COC)N5CCC(C(C5)(C)F)O
Canonical_SMILES	COC[C@@H]1CN(C1)c1ncc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)C(C)C
InChI	1/C26H34FN7O2/c1-16(2)19-10-30-24(34-12-17(13-34)14-36-4)20-11-29-23(9-18(19)20)31-22-5-7-28-25(32-22)33-8-6-21(35)26(3,27)15-33/h5,7,9-11,16-17,21,35H,6,8,12-15H2,1-4H3,(H,28,29,31,32)/f/h31H
InChI_3D	1S/C26H34FN7O2/c1-16(2)19-10-30-24(34-12-17(13-34)14-36-4)20-11-29-23(9-18(19)20)31-22-5-7-28-25(32-22)33-8-6-21(35)26(3,27)15-33/h5,7,9-11,16-17,21,35H,6,8,12-15H2,1-4H3,(H,28,29,31,32)/t21-,26+/m1/s1
AuxInfo	1/1/N:22,23,21,24,1,13,3,14,2,5,4,15,16,25,17,26,18,6,8,7,19,10,11,9,12,20,36,29,28,27,33,30,32,31,34,35/E:(1,2)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4s6;d5s6;s7;s1;s2;;;s13;;;;s15s16;s13;s17s19;s20;;;;s18;s8s22s23;s5d9;s4d11;s3d12;d10s12;s9s15s16;s12s14s17;s10s11;s19;s24s25;s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s33;s34;/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;-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;4.4082,7.0698,0;2.9899,5.6597,0;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;-8.6633,-.7275,0;3.699,6.3647,0;-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;4.7607,6.7152,0;4.0557,7.4244,0;4.7628,7.4223,0;3.3424,5.3051,0;2.6374,6.0143,0;1.7248,-1.506,0;-1.7353,-.502,0;-8.9827,-1.1122,0;
Duplicates	CHEMBL5198992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198992.sdf