CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192271_t1 (2534641)

Formula C₁₅H₁₇N₅O₄

MW 331.33

InChIKey AYZDPULQUXFZPN-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP -0.2587

PSA 129.31

MR 83.0221

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.64062

PM7_Total_Energy_ev -4181.84461

PM7_Electronic_Energy_ev -31833.15707

PM7_Dipole_Debye 4.15498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 321.77

PM7_COSMO_Volue_cubic_ang 368.61

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 3.181578811050814

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[4-methyl-5-(1~{H}-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol

SMILES c1cn[nH]c1c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ccn[nH]1

InChI 1/C15H17N5O4/c1-7-11-8(9-2-3-18-19-9)4-20(14(11)17-6-16-7)15-13(23)12(22)10(5-21)24-15/h2-4,6,10,12-13,15,21-23H,5H2,1H3,(H,18,19)/f/h19H

InChI_3D 1S/C15H17N5O4/c1-7-11-8(9-2-3-18-19-9)4-20(14(11)17-6-16-7)15-13(23)12(22)10(5-21)24-15/h2-4,6,10,12-13,15,21-23H,5H2,1H3,(H,18,19)/t10-,12-,13-,15-/m1/s1

AuxInfo 1/1/N:14,1,2,3,15,4,8,6,7,12,5,10,11,9,13,16,17,19,18,20,24,22,23,21/F:m/rA:41cCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:s1;;;;d3s5;d1s6;d5;s5;;s10;s10;s11;s8;s12;d4s8;s4d9;s7;d2s18;s3s9s13;s12s13;s10;s11;s15;s1;s2;s3;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s18;s22;s23;s24;/rC:-.0488,2.4739,0;.5401,3.282,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;.5408,1.6643,0;-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;-2.6938,-.311,0;-1.8258,-1.8147,0;1.4938,1.9726,0;1.493,2.9772,0;0,-1.6294,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;-.5488,2.4739,0;.3849,3.7573,0;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;1.8982,1.6787,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL5192271_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192271_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192271_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192271_t1.sdf

Formula	C₁₅H₁₇N₅O₄
MW	331.33
InChIKey	AYZDPULQUXFZPN-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	-0.2587
PSA	129.31
MR	83.0221
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.64062
PM7_Total_Energy_ev	-4181.84461
PM7_Electronic_Energy_ev	-31833.15707
PM7_Dipole_Debye	4.15498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	321.77
PM7_COSMO_Volue_cubic_ang	368.61
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	3.181578811050814
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[4-methyl-5-(1~{H}-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
SMILES	c1cn[nH]c1c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ccn[nH]1
InChI	1/C15H17N5O4/c1-7-11-8(9-2-3-18-19-9)4-20(14(11)17-6-16-7)15-13(23)12(22)10(5-21)24-15/h2-4,6,10,12-13,15,21-23H,5H2,1H3,(H,18,19)/f/h19H
InChI_3D	1S/C15H17N5O4/c1-7-11-8(9-2-3-18-19-9)4-20(14(11)17-6-16-7)15-13(23)12(22)10(5-21)24-15/h2-4,6,10,12-13,15,21-23H,5H2,1H3,(H,18,19)/t10-,12-,13-,15-/m1/s1
AuxInfo	1/1/N:14,1,2,3,15,4,8,6,7,12,5,10,11,9,13,16,17,19,18,20,24,22,23,21/F:m/rA:41cCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:s1;;;;d3s5;d1s6;d5;s5;;s10;s10;s11;s8;s12;d4s8;s4d9;s7;d2s18;s3s9s13;s12s13;s10;s11;s15;s1;s2;s3;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s18;s22;s23;s24;/rC:-.0488,2.4739,0;.5401,3.282,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;.5408,1.6643,0;-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;-2.6938,-.311,0;-1.8258,-1.8147,0;1.4938,1.9726,0;1.493,2.9772,0;0,-1.6294,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;-.5488,2.4739,0;.3849,3.7573,0;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;1.8982,1.6787,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL5192271_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192271_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192271_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192271_t1.sdf