CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192030 (2534386)

Formula C₂₆H₂₄F₂N₈O

MW 502.53

InChIKey FYCSUKMCVLPVBA-JVXIKLTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.67

logP 5.3478

PSA 105.57

MR 135.618

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.00684

PM7_Total_Energy_ev -6230.33346

PM7_Electronic_Energy_ev -53419.83746

PM7_Dipole_Debye 5.38776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 500.68

PM7_COSMO_Volue_cubic_ang 566.64

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 2.6688987159831354

OPENEYE_Name ~{N}6-[(2,4-difluorophenyl)methyl]-~{N}4-(5-phenyl-1~{H}-pyrazol-3-yl)-1-tetrahydropyran-4-yl-pyrazolo[5,4-d]pyrimidine-4,6-diamine

SMILES c1ccc(cc1)c2cc(n[nH]2)Nc3c4cnn(c4nc(n3)NCc5ccc(cc5F)F)C6CCOCC6

Canonical_SMILES Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)c2ccccc2)c2c(n1)n(nc2)C1CCOCC1

InChI 1/C26H24F2N8O/c27-18-7-6-17(21(28)12-18)14-29-26-32-24(31-23-13-22(34-35-23)16-4-2-1-3-5-16)20-15-30-36(25(20)33-26)19-8-10-37-11-9-19/h1-7,12-13,15,19H,8-11,14H2,(H3,29,31,32,33,34,35)/f/h29,31,34H

InChI_3D 1S/C26H24F2N8O/c27-18-7-6-17(21(28)12-18)14-29-26-32-24(31-23-13-22(34-35-23)16-4-2-1-3-5-16)20-15-30-36(25(20)33-26)19-8-10-37-11-9-19/h1-7,12-13,15,19H,8-11,14H2,(H3,29,31,32,33,34,35)

AuxInfo 1/1/N:1,2,3,4,5,6,7,21,22,23,24,8,9,26,10,12,13,14,25,11,15,16,18,19,17,20,36,37,34,27,33,29,28,31,30,32,35/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;s10;d4s5;s6;s7d8;s8d13;d9s12;d11;s9;s11;;;;s21;s22;s21s22;s13;d10;s17d20;d19s20;d18;s16s30;s17s25s27;s18s19;s20s26;s23s24;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s31;s33;s34;/rC:-3.167,5.4555,0;-2.1724,5.3523,0;-3.7585,4.6491,0;-1.765,4.4333,0;-3.3511,3.7302,0;-3.4652,-.0121,0;-4.3319,.4867,0;-5.2018,-1.0147,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-2.3523,3.6176,0;-3.4668,-1.0173,0;-5.2002,-.0095,0;-4.3351,-1.5237,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-2.6,-1.5161,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;1.6151,-5.3554,0;-6.0647,.4931,0;-4.3366,-2.5237,0;-3.3697,5.9126,0;-1.8784,5.7567,0;-4.2556,4.7029,0;-1.2677,4.3817,0;-3.6469,3.327,0;-3.0322,.2378,0;-4.3312,.9867,0;-5.6359,-1.2627,0;-.5954,2.8287,0;1.9803,.2786,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-2.9476,1.7861,0;.433,1.25,0;-1.7326,-2.5149,0;

Duplicates CHEMBL5192030

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192030.sdf

Formula	C₂₆H₂₄F₂N₈O
MW	502.53
InChIKey	FYCSUKMCVLPVBA-JVXIKLTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.67
logP	5.3478
PSA	105.57
MR	135.618
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.00684
PM7_Total_Energy_ev	-6230.33346
PM7_Electronic_Energy_ev	-53419.83746
PM7_Dipole_Debye	5.38776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	500.68
PM7_COSMO_Volue_cubic_ang	566.64
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	2.6688987159831354
OPENEYE_Name	~{N}6-[(2,4-difluorophenyl)methyl]-~{N}4-(5-phenyl-1~{H}-pyrazol-3-yl)-1-tetrahydropyran-4-yl-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1ccc(cc1)c2cc(n[nH]2)Nc3c4cnn(c4nc(n3)NCc5ccc(cc5F)F)C6CCOCC6
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)c2ccccc2)c2c(n1)n(nc2)C1CCOCC1
InChI	1/C26H24F2N8O/c27-18-7-6-17(21(28)12-18)14-29-26-32-24(31-23-13-22(34-35-23)16-4-2-1-3-5-16)20-15-30-36(25(20)33-26)19-8-10-37-11-9-19/h1-7,12-13,15,19H,8-11,14H2,(H3,29,31,32,33,34,35)/f/h29,31,34H
InChI_3D	1S/C26H24F2N8O/c27-18-7-6-17(21(28)12-18)14-29-26-32-24(31-23-13-22(34-35-23)16-4-2-1-3-5-16)20-15-30-36(25(20)33-26)19-8-10-37-11-9-19/h1-7,12-13,15,19H,8-11,14H2,(H3,29,31,32,33,34,35)
AuxInfo	1/1/N:1,2,3,4,5,6,7,21,22,23,24,8,9,26,10,12,13,14,25,11,15,16,18,19,17,20,36,37,34,27,33,29,28,31,30,32,35/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;s10;d4s5;s6;s7d8;s8d13;d9s12;d11;s9;s11;;;;s21;s22;s21s22;s13;d10;s17d20;d19s20;d18;s16s30;s17s25s27;s18s19;s20s26;s23s24;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s31;s33;s34;/rC:-3.167,5.4555,0;-2.1724,5.3523,0;-3.7585,4.6491,0;-1.765,4.4333,0;-3.3511,3.7302,0;-3.4652,-.0121,0;-4.3319,.4867,0;-5.2018,-1.0147,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-2.3523,3.6176,0;-3.4668,-1.0173,0;-5.2002,-.0095,0;-4.3351,-1.5237,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-2.6,-1.5161,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;1.6151,-5.3554,0;-6.0647,.4931,0;-4.3366,-2.5237,0;-3.3697,5.9126,0;-1.8784,5.7567,0;-4.2556,4.7029,0;-1.2677,4.3817,0;-3.6469,3.327,0;-3.0322,.2378,0;-4.3312,.9867,0;-5.6359,-1.2627,0;-.5954,2.8287,0;1.9803,.2786,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-2.9476,1.7861,0;.433,1.25,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL5192030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192030.sdf