CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187967 (2529908)

Formula C₁₉H₁₈F₃N₃O₄

MW 409.37

InChIKey IUSVEDGNHVJMIX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.037

PSA 100.63

MR 95.8784

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.63113

PM7_Total_Energy_ev -5713.09756

PM7_Electronic_Energy_ev -42685.45444

PM7_Dipole_Debye 4.9817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 378.61

PM7_COSMO_Volue_cubic_ang 442.35

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 3.0222437137330753

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol

SMILES c1cc(ccc1c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O)C(F)(F)F

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ccc(cc1)C(F)(F)F

InChI 1/C19H18F3N3O4/c1-9-14-12(10-2-4-11(5-3-10)19(20,21)22)6-25(17(14)24-8-23-9)18-16(28)15(27)13(7-26)29-18/h2-6,8,13,15-16,18,26-28H,7H2,1H3

InChI_3D 1S/C19H18F3N3O4/c1-9-14-12(10-2-4-11(5-3-10)19(20,21)22)6-25(17(14)24-8-23-9)18-16(28)15(27)13(7-26)29-18/h2-6,8,13,15-16,18,26-28H,7H2,1H3/t13-,15-,16-,18-/m1/s1

AuxInfo 1/0/N:17,1,2,3,4,5,18,6,11,8,10,9,15,7,13,14,12,16,19,27,28,29,20,21,22,26,24,25,23/E:(2,3)(4,5)(20,21,22)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;s13;s13;s14;s11;s15;s10;d6s11;s6d12;s5s12s16;s15s16;s13;s14;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s24;s25;s26;/rC:-.1304,2.4056,0;1.5196,1.8694,0;.1802,3.3616,0;1.8303,2.8254,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.1622,3.5763,0;-1.8258,.1969,0;-.9578,-1.3181,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-1.8258,1.1969,0;-2.4863,-3.4256,0;1.4712,4.5274,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;.5202,4.8364,0;2.4222,4.2183,0;1.7803,5.4784,0;-.6194,2.3009,0;1.8536,1.4973,0;-.1554,3.7322,0;2.3197,2.9279,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.3258,1.1969,0;-1.3258,1.1969,0;-1.8258,1.6969,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL5187967

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187967.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187967.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187967.sdf

Formula	C₁₉H₁₈F₃N₃O₄
MW	409.37
InChIKey	IUSVEDGNHVJMIX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.037
PSA	100.63
MR	95.8784
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.63113
PM7_Total_Energy_ev	-5713.09756
PM7_Electronic_Energy_ev	-42685.45444
PM7_Dipole_Debye	4.9817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	378.61
PM7_COSMO_Volue_cubic_ang	442.35
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	3.0222437137330753
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
SMILES	c1cc(ccc1c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O)C(F)(F)F
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ccc(cc1)C(F)(F)F
InChI	1/C19H18F3N3O4/c1-9-14-12(10-2-4-11(5-3-10)19(20,21)22)6-25(17(14)24-8-23-9)18-16(28)15(27)13(7-26)29-18/h2-6,8,13,15-16,18,26-28H,7H2,1H3
InChI_3D	1S/C19H18F3N3O4/c1-9-14-12(10-2-4-11(5-3-10)19(20,21)22)6-25(17(14)24-8-23-9)18-16(28)15(27)13(7-26)29-18/h2-6,8,13,15-16,18,26-28H,7H2,1H3/t13-,15-,16-,18-/m1/s1
AuxInfo	1/0/N:17,1,2,3,4,5,18,6,11,8,10,9,15,7,13,14,12,16,19,27,28,29,20,21,22,26,24,25,23/E:(2,3)(4,5)(20,21,22)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;s13;s13;s14;s11;s15;s10;d6s11;s6d12;s5s12s16;s15s16;s13;s14;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s24;s25;s26;/rC:-.1304,2.4056,0;1.5196,1.8694,0;.1802,3.3616,0;1.8303,2.8254,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.1622,3.5763,0;-1.8258,.1969,0;-.9578,-1.3181,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-1.8258,1.1969,0;-2.4863,-3.4256,0;1.4712,4.5274,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;.5202,4.8364,0;2.4222,4.2183,0;1.7803,5.4784,0;-.6194,2.3009,0;1.8536,1.4973,0;-.1554,3.7322,0;2.3197,2.9279,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.3258,1.1969,0;-1.3258,1.1969,0;-1.8258,1.6969,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL5187967
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187967.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187967.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187967.sdf