CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188061_t1 (2529998)

Formula C₂₄H₂₁F₂N₅O₃

MW 465.46

InChIKey JQKRAPRZNVCLSB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.7645

PSA 103.37

MR 125.79

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.95503

PM7_Total_Energy_ev -5977.48152

PM7_Electronic_Energy_ev -48296.06394

PM7_Dipole_Debye 4.60146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 453.33

PM7_COSMO_Volue_cubic_ang 512.04

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 2.7022667678719294

OPENEYE_Name 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6~{H}-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholino-ethanone

SMILES c1cc(c(c(c1)F)c2nc3c(c(n2)Nc4ccc(cc4)CC(=O)N5CCOCC5)c([nH]c3)O)F

Canonical_SMILES O=C(N1CCOCC1)Cc1ccc(cc1)Nc1nc(nc2c1c(O)[nH]c2)c1c(F)cccc1F

InChI 1/C24H21F2N5O3/c25-16-2-1-3-17(26)20(16)22-29-18-13-27-24(33)21(18)23(30-22)28-15-6-4-14(5-7-15)12-19(32)31-8-10-34-11-9-31/h1-7,13,27,33H,8-12H2,(H,28,29,30)/f/h28H

InChI_3D 1S/C24H21F2N5O3/c25-16-2-1-3-17(26)20(16)22-29-18-13-27-24(33)21(18)23(30-22)28-15-6-4-14(5-7-15)12-19(32)31-8-10-34-11-9-31/h1-7,13,27,33H,8-12H2,(H,28,29,30)

AuxInfo 1/1/N:1,6,7,2,3,4,5,20,21,22,23,24,19,10,11,12,13,14,18,8,9,16,15,17,33,34,27,29,25,26,28,31,30,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(25,26)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;s6d8;d7s8;s9;s9;s8;d9;;d14;;;s20;s21;s10s18;s14d16;d15s16;s17s19;s18s20s21;s11s15;s17;d18;s22s23;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s29;s30;/rC:-5.2897,-2.8308,0;-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;-4.4201,-3.3245,0;-5.2941,-1.8256,0;-3.5591,-1.818,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-3.5547,-2.8232,0;-4.4288,-1.3141,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;;-6.1649,3.7021,0;0,-1.6294,0;-5.2974,5.1996,0;-7.0324,5.1996,0;-5.2974,6.2048,0;-7.0324,6.2048,0;-5.2989,3.2021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;.592,-.8146,0;-6.1649,4.7021,0;-1.8258,1.1969,0;.309,.951,0;-7.031,3.2021,0;-6.1649,6.7125,0;-2.6873,-3.3207,0;-4.4332,-.3141,0;-5.7213,-3.0833,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;-4.4179,-3.8245,0;-5.7289,-1.5787,0;.1545,-2.1049,0;-5.1273,4.7294,0;-4.8049,5.2859,0;-7.5249,5.2859,0;-7.2025,4.7294,0;-4.8052,6.117,0;-5.1246,6.674,0;-7.2053,6.674,0;-7.5247,6.117,0;-5.0489,3.6351,0;-5.5489,2.7691,0;1.092,-.8146,0;-1.3928,1.4469,0;-.0255,1.3226,0;

Duplicates CHEMBL5188061_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188061_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188061_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188061_t1.sdf

Formula	C₂₄H₂₁F₂N₅O₃
MW	465.46
InChIKey	JQKRAPRZNVCLSB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.7645
PSA	103.37
MR	125.79
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.95503
PM7_Total_Energy_ev	-5977.48152
PM7_Electronic_Energy_ev	-48296.06394
PM7_Dipole_Debye	4.60146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	453.33
PM7_COSMO_Volue_cubic_ang	512.04
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	2.7022667678719294
OPENEYE_Name	2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6~{H}-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholino-ethanone
SMILES	c1cc(c(c(c1)F)c2nc3c(c(n2)Nc4ccc(cc4)CC(=O)N5CCOCC5)c([nH]c3)O)F
Canonical_SMILES	O=C(N1CCOCC1)Cc1ccc(cc1)Nc1nc(nc2c1c(O)[nH]c2)c1c(F)cccc1F
InChI	1/C24H21F2N5O3/c25-16-2-1-3-17(26)20(16)22-29-18-13-27-24(33)21(18)23(30-22)28-15-6-4-14(5-7-15)12-19(32)31-8-10-34-11-9-31/h1-7,13,27,33H,8-12H2,(H,28,29,30)/f/h28H
InChI_3D	1S/C24H21F2N5O3/c25-16-2-1-3-17(26)20(16)22-29-18-13-27-24(33)21(18)23(30-22)28-15-6-4-14(5-7-15)12-19(32)31-8-10-34-11-9-31/h1-7,13,27,33H,8-12H2,(H,28,29,30)
AuxInfo	1/1/N:1,6,7,2,3,4,5,20,21,22,23,24,19,10,11,12,13,14,18,8,9,16,15,17,33,34,27,29,25,26,28,31,30,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(25,26)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;s6d8;d7s8;s9;s9;s8;d9;;d14;;;s20;s21;s10s18;s14d16;d15s16;s17s19;s18s20s21;s11s15;s17;d18;s22s23;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s29;s30;/rC:-5.2897,-2.8308,0;-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;-4.4201,-3.3245,0;-5.2941,-1.8256,0;-3.5591,-1.818,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-3.5547,-2.8232,0;-4.4288,-1.3141,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;;-6.1649,3.7021,0;0,-1.6294,0;-5.2974,5.1996,0;-7.0324,5.1996,0;-5.2974,6.2048,0;-7.0324,6.2048,0;-5.2989,3.2021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;.592,-.8146,0;-6.1649,4.7021,0;-1.8258,1.1969,0;.309,.951,0;-7.031,3.2021,0;-6.1649,6.7125,0;-2.6873,-3.3207,0;-4.4332,-.3141,0;-5.7213,-3.0833,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;-4.4179,-3.8245,0;-5.7289,-1.5787,0;.1545,-2.1049,0;-5.1273,4.7294,0;-4.8049,5.2859,0;-7.5249,5.2859,0;-7.2025,4.7294,0;-4.8052,6.117,0;-5.1246,6.674,0;-7.2053,6.674,0;-7.5247,6.117,0;-5.0489,3.6351,0;-5.5489,2.7691,0;1.092,-.8146,0;-1.3928,1.4469,0;-.0255,1.3226,0;
Duplicates	CHEMBL5188061_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188061_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188061_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188061_t1.sdf