CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101663 (1778)

Formula C₂₁H₂₃N₇O₄

MW 437.46

InChIKey GAQVVAKOAPHOLM-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.14

logP 0.7074

PSA 157.36

MR 114.451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.19592

PM7_Total_Energy_ev -5371.85105

PM7_Electronic_Energy_ev -47683.72483

PM7_Dipole_Debye 4.59718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 415.59

PM7_COSMO_Volue_cubic_ang 506.76

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.6645

PM7_Electronigativity_ev 4.6645

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.626772938548835

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[6-amino-2-[1-(2-phenylethyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1ccc(cc1)CCn2cc(cn2)c3nc4c(c(n3)N)ncn4C5C(C(C(O5)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1cnn(c1)CCc1ccccc1

InChI 1/C21H23N7O4/c22-18-15-20(28(11-23-15)21-17(31)16(30)14(10-29)32-21)26-19(25-18)13-8-24-27(9-13)7-6-12-4-2-1-3-5-12/h1-5,8-9,11,14,16-17,21,29-31H,6-7,10H2,(H2,22,25,26)/f/h22H2

InChI_3D 1S/C21H23N7O4/c22-18-15-20(28(11-23-15)21-17(31)16(30)14(10-29)32-21)26-19(25-18)13-8-24-27(9-13)7-6-12-4-2-1-3-5-12/h1-5,8-9,11,14,16-17,21,29-31H,6-7,10H2,(H2,22,25,26)/t14-,16-,17-,21-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,19,21,6,7,20,8,10,9,17,11,15,16,13,14,12,18,28,23,22,25,24,26,27,32,30,31,29/E:(2,3)(4,5)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s6d7;d4s5;;d11;s11;s9;;s15;s15;s16;s10;s17;s19;d6;d8s11;s12d14;d13s14;s7s21s22;s8s12s18;s13;s17s18;s15;s16;s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s28;s28;s30;s31;s32;/rC:-8.3029,-1.8374,0;-7.7185,-1.0259,0;-7.8976,-2.7516,0;-6.7187,-1.1296,0;-6.8978,-2.8554,0;-1.8378,-3.0094,0;-2.6493,-1.6101,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;-6.3033,-2.0449,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-5.3086,-2.1481,0;.512,-5.6468,0;-4.314,-2.2513,0;-2.815,-3.2234,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.3193,-2.3546,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-8.8003,-1.7858,0;-7.9232,-.5697,0;-8.1916,-3.1561,0;-6.4265,-.7239,0;-6.6952,-3.3125,0;-1.4651,-3.3428,0;-2.754,-1.1211,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-5.257,-1.6508,0;-5.3602,-2.6454,0;.9876,-5.8011,0;.0365,-5.4925,0;-4.2623,-1.754,0;-4.3656,-2.7487,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates CHEMBL101663

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101663.sdf

Formula	C₂₁H₂₃N₇O₄
MW	437.46
InChIKey	GAQVVAKOAPHOLM-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.14
logP	0.7074
PSA	157.36
MR	114.451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.19592
PM7_Total_Energy_ev	-5371.85105
PM7_Electronic_Energy_ev	-47683.72483
PM7_Dipole_Debye	4.59718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	415.59
PM7_COSMO_Volue_cubic_ang	506.76
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.6645
PM7_Electronigativity_ev	4.6645
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.626772938548835
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[6-amino-2-[1-(2-phenylethyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1ccc(cc1)CCn2cc(cn2)c3nc4c(c(n3)N)ncn4C5C(C(C(O5)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1cnn(c1)CCc1ccccc1
InChI	1/C21H23N7O4/c22-18-15-20(28(11-23-15)21-17(31)16(30)14(10-29)32-21)26-19(25-18)13-8-24-27(9-13)7-6-12-4-2-1-3-5-12/h1-5,8-9,11,14,16-17,21,29-31H,6-7,10H2,(H2,22,25,26)/f/h22H2
InChI_3D	1S/C21H23N7O4/c22-18-15-20(28(11-23-15)21-17(31)16(30)14(10-29)32-21)26-19(25-18)13-8-24-27(9-13)7-6-12-4-2-1-3-5-12/h1-5,8-9,11,14,16-17,21,29-31H,6-7,10H2,(H2,22,25,26)/t14-,16-,17-,21-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,19,21,6,7,20,8,10,9,17,11,15,16,13,14,12,18,28,23,22,25,24,26,27,32,30,31,29/E:(2,3)(4,5)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s6d7;d4s5;;d11;s11;s9;;s15;s15;s16;s10;s17;s19;d6;d8s11;s12d14;d13s14;s7s21s22;s8s12s18;s13;s17s18;s15;s16;s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s28;s28;s30;s31;s32;/rC:-8.3029,-1.8374,0;-7.7185,-1.0259,0;-7.8976,-2.7516,0;-6.7187,-1.1296,0;-6.8978,-2.8554,0;-1.8378,-3.0094,0;-2.6493,-1.6101,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;-6.3033,-2.0449,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-5.3086,-2.1481,0;.512,-5.6468,0;-4.314,-2.2513,0;-2.815,-3.2234,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.3193,-2.3546,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-8.8003,-1.7858,0;-7.9232,-.5697,0;-8.1916,-3.1561,0;-6.4265,-.7239,0;-6.6952,-3.3125,0;-1.4651,-3.3428,0;-2.754,-1.1211,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-5.257,-1.6508,0;-5.3602,-2.6454,0;.9876,-5.8011,0;.0365,-5.4925,0;-4.2623,-1.754,0;-4.3656,-2.7487,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	CHEMBL101663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101663.sdf