CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189778 (2531899)

Formula C₂₅H₃₂FN₇O

MW 465.57

InChIKey LXLNCRKEDUWBJS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.3892

PSA 90.3

MR 139.401

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.73939

PM7_Total_Energy_ev -5566.39201

PM7_Electronic_Energy_ev -52147.4488

PM7_Dipole_Debye 2.30833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 470.76

PM7_COSMO_Volue_cubic_ang 560.07

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 2.9637035196131114

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

SMILES c1cnc(nc1Nc2cc3c(cn2)c(ncc3C(C)C)N4CCCC4)N5CCC(C(C5)(C)F)O

Canonical_SMILES CC(c1cnc(c2c1cc(nc2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)N1CCCC1)C

InChI 1/C25H32FN7O/c1-16(2)18-13-29-23(32-9-4-5-10-32)19-14-28-22(12-17(18)19)30-21-6-8-27-24(31-21)33-11-7-20(34)25(3,26)15-33/h6,8,12-14,16,20,34H,4-5,7,9-11,15H2,1-3H3,(H,27,28,30,31)/f/h30H

InChI_3D 1S/C25H32FN7O/c1-16(2)18-13-29-23(32-9-4-5-10-32)19-14-28-22(12-17(18)19)30-21-6-8-27-24(31-21)33-11-7-20(34)25(3,26)15-33/h6,8,12-14,16,20,34H,4-5,7,9-11,15H2,1-3H3,(H,27,28,30,31)/t20-,25+/m1/s1

AuxInfo 1/1/N:23,24,22,13,14,1,15,3,16,17,18,2,5,4,19,25,6,8,7,20,10,11,9,12,21,34,28,27,26,32,29,30,31,33/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4s6;d5s6;s7;s1;s2;;;s13;;s13;s14;s15;;s15;s19s20;s21;;;s8s23s24;s5d9;s4d11;s3d12;d10s12;s9s16s17;s12s18s19;s10s11;s20;s21;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s32;s33;/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;2.2545,5.3022,0;1.2531,5.3066,0;-6.9456,-.0222,0;2.5568,4.349,0;.937,4.3562,0;-6.0773,.4842,0;-5.2032,-1.0145,0;-6.9383,-1.0222,0;-6.0715,-1.5209,0;-4.9421,-2.8577,0;.7276,-1.0004,0;2.7276,-1.0116,0;1.7276,-1.006,0;2.6141,1.5007,0;-.8707,1.5082,0;-4.3451,1.4993,0;-3.4666,-.0069,0;1.7469,3.7618,0;-5.2017,-.0094,0;-1.736,-.002,0;-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;2.2049,5.7997,0;2.7443,5.4031,0;.7646,5.4135,0;1.3079,5.8036,0;-7.4374,-.1121,0;-7.1191,.4468,0;3.0146,4.5501,0;2.8055,3.9152,0;.6847,3.9246,0;.4815,4.5624,0;-6.4011,.8652,0;-5.759,.8699,0;-4.7108,-.9275,0;-5.0311,-1.484,0;-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;1.7248,-1.506,0;-1.7353,-.502,0;-8.9827,-1.1122,0;

Duplicates CHEMBL5189778

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189778.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189778.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189778.sdf

Formula	C₂₅H₃₂FN₇O
MW	465.57
InChIKey	LXLNCRKEDUWBJS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.3892
PSA	90.3
MR	139.401
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.73939
PM7_Total_Energy_ev	-5566.39201
PM7_Electronic_Energy_ev	-52147.4488
PM7_Dipole_Debye	2.30833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	470.76
PM7_COSMO_Volue_cubic_ang	560.07
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	2.9637035196131114
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-fluoro-1-[4-[(5-isopropyl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]-3-methyl-piperidin-4-ol
SMILES	c1cnc(nc1Nc2cc3c(cn2)c(ncc3C(C)C)N4CCCC4)N5CCC(C(C5)(C)F)O
Canonical_SMILES	CC(c1cnc(c2c1cc(nc2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)N1CCCC1)C
InChI	1/C25H32FN7O/c1-16(2)18-13-29-23(32-9-4-5-10-32)19-14-28-22(12-17(18)19)30-21-6-8-27-24(31-21)33-11-7-20(34)25(3,26)15-33/h6,8,12-14,16,20,34H,4-5,7,9-11,15H2,1-3H3,(H,27,28,30,31)/f/h30H
InChI_3D	1S/C25H32FN7O/c1-16(2)18-13-29-23(32-9-4-5-10-32)19-14-28-22(12-17(18)19)30-21-6-8-27-24(31-21)33-11-7-20(34)25(3,26)15-33/h6,8,12-14,16,20,34H,4-5,7,9-11,15H2,1-3H3,(H,27,28,30,31)/t20-,25+/m1/s1
AuxInfo	1/1/N:23,24,22,13,14,1,15,3,16,17,18,2,5,4,19,25,6,8,7,20,10,11,9,12,21,34,28,27,26,32,29,30,31,33/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4s6;d5s6;s7;s1;s2;;;s13;;s13;s14;s15;;s15;s19s20;s21;;;s8s23s24;s5d9;s4d11;s3d12;d10s12;s9s16s17;s12s18s19;s10s11;s20;s21;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s32;s33;/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;2.2545,5.3022,0;1.2531,5.3066,0;-6.9456,-.0222,0;2.5568,4.349,0;.937,4.3562,0;-6.0773,.4842,0;-5.2032,-1.0145,0;-6.9383,-1.0222,0;-6.0715,-1.5209,0;-4.9421,-2.8577,0;.7276,-1.0004,0;2.7276,-1.0116,0;1.7276,-1.006,0;2.6141,1.5007,0;-.8707,1.5082,0;-4.3451,1.4993,0;-3.4666,-.0069,0;1.7469,3.7618,0;-5.2017,-.0094,0;-1.736,-.002,0;-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;2.2049,5.7997,0;2.7443,5.4031,0;.7646,5.4135,0;1.3079,5.8036,0;-7.4374,-.1121,0;-7.1191,.4468,0;3.0146,4.5501,0;2.8055,3.9152,0;.6847,3.9246,0;.4815,4.5624,0;-6.4011,.8652,0;-5.759,.8699,0;-4.7108,-.9275,0;-5.0311,-1.484,0;-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;1.7248,-1.506,0;-1.7353,-.502,0;-8.9827,-1.1122,0;
Duplicates	CHEMBL5189778
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189778.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189778.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189778.sdf