CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196877_t1 (2539723)

Formula C₂₂H₁₉F₂N₅O₂

MW 423.42

InChIKey DNLAYYGGACSCOO-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.4948

PSA 102.93

MR 113.196

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.87748

PM7_Total_Energy_ev -5410.26109

PM7_Electronic_Energy_ev -42482.60825

PM7_Dipole_Debye 6.05081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.202

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 419.11

PM7_COSMO_Volue_cubic_ang 478.14

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 8.202

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 2.8864194471253275

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

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

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

InChI 1/C22H19F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11,26,31H,2,10H2,1H3,(H,25,30)(H,27,28,29)/f/h25,27H

InChI_3D 1S/C22H19F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11,26,31H,2,10H2,1H3,(H,25,30)(H,27,28,29)

AuxInfo 1/1/N:20,22,1,6,7,2,3,4,5,21,19,10,11,12,13,14,18,8,9,16,15,17,30,31,27,25,26,23,24,29,28/E:(4,5)(6,7)(8,9)(14,15)(23,24)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;s6d8;d7s8;s9;s9;s8;d9;;d14;;s10s18;s20;s14d16;d15s16;s17s19;s11s15;s18s22;s17;d18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;/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;-4.4329,5.7021,0;-5.2989,3.2021,0;-5.2989,5.2021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;.592,-.8146,0;-1.8258,1.1969,0;-6.1649,4.7021,0;.309,.951,0;-7.031,3.2021,0;-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;-4.6829,6.1351,0;-4.1829,5.2691,0;-3.9999,5.9521,0;-5.0489,3.6351,0;-5.5489,2.7691,0;-5.0489,4.7691,0;-5.5489,5.6351,0;1.092,-.8146,0;-1.3928,1.4469,0;-6.5979,4.9521,0;-.0255,1.3226,0;

Duplicates CHEMBL5196877_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196877_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196877_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196877_t1.sdf

Formula	C₂₂H₁₉F₂N₅O₂
MW	423.42
InChIKey	DNLAYYGGACSCOO-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.4948
PSA	102.93
MR	113.196
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.87748
PM7_Total_Energy_ev	-5410.26109
PM7_Electronic_Energy_ev	-42482.60825
PM7_Dipole_Debye	6.05081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.202
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	419.11
PM7_COSMO_Volue_cubic_ang	478.14
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	8.202
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	2.8864194471253275
OPENEYE_Name	2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6~{H}-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-~{N}-ethyl-acetamide
SMILES	c1cc(c(c(c1)F)c2nc3c(c(n2)Nc4ccc(cc4)CC(=O)NCC)c([nH]c3)O)F
Canonical_SMILES	CCNC(=O)Cc1ccc(cc1)Nc1nc(nc2c1c(O)[nH]c2)c1c(F)cccc1F
InChI	1/C22H19F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11,26,31H,2,10H2,1H3,(H,25,30)(H,27,28,29)/f/h25,27H
InChI_3D	1S/C22H19F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11,26,31H,2,10H2,1H3,(H,25,30)(H,27,28,29)
AuxInfo	1/1/N:20,22,1,6,7,2,3,4,5,21,19,10,11,12,13,14,18,8,9,16,15,17,30,31,27,25,26,23,24,29,28/E:(4,5)(6,7)(8,9)(14,15)(23,24)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;s6d8;d7s8;s9;s9;s8;d9;;d14;;s10s18;s20;s14d16;d15s16;s17s19;s11s15;s18s22;s17;d18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;/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;-4.4329,5.7021,0;-5.2989,3.2021,0;-5.2989,5.2021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;.592,-.8146,0;-1.8258,1.1969,0;-6.1649,4.7021,0;.309,.951,0;-7.031,3.2021,0;-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;-4.6829,6.1351,0;-4.1829,5.2691,0;-3.9999,5.9521,0;-5.0489,3.6351,0;-5.5489,2.7691,0;-5.0489,4.7691,0;-5.5489,5.6351,0;1.092,-.8146,0;-1.3928,1.4469,0;-6.5979,4.9521,0;-.0255,1.3226,0;
Duplicates	CHEMBL5196877_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196877_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196877_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196877_t1.sdf