CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102338 (2497)

Formula C₁₄H₂₀N₆O₄

MW 336.35

InChIKey ZQXVKPCTWKTXPK-CTKGNSJXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 1.3114

PSA 136.46

MR 85.8252

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.93946

PM7_Total_Energy_ev -4288.42045

PM7_Electronic_Energy_ev -34325.8901

PM7_Dipole_Debye 1.09612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 317.85

PM7_COSMO_Volue_cubic_ang 403.89

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.5646393289841565

OPENEYE_Name 2-[2-(6-aminopurin-9-yl)ethyl-~{tert}-butoxycarbonyl-amino]acetic acid

SMILES c1nc2c(c(n1)N)ncn2CCN(C(=O)OC(C)(C)C)CC(=O)O

Canonical_SMILES OC(=O)CN(C(=O)OC(C)(C)C)CCn1cnc2c1ncnc2N

InChI 1/C14H20N6O4/c1-14(2,3)24-13(23)19(6-9(21)22)4-5-20-8-18-10-11(15)16-7-17-12(10)20/h7-8H,4-6H2,1-3H3,(H,21,22)(H2,15,16,17)/f/h21H,15H2

InChI_3D 1S/C14H20N6O4/c1-14(2,3)24-13(23)19(6-9(21)22)4-5-20-8-18-10-11(15)16-7-17-12(10)20/h7-8H,4-6H2,1-3H3,(H,21,22)(H2,15,16,17)

AuxInfo 1/1/N:8,9,10,13,12,11,1,2,6,3,5,4,7,14,19,16,15,17,20,18,21,23,22,24/E:(1,2,3)(21,22)/F:8,9,10,13,12,11,1,2,6,3,5,4,7,14,19,16,15,17,20,18,23,21,22,24/E:(1,2,3)/rA:44nCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s6;;s12;s8s9s10;d1s4;s1d5;d2s3;s2s4s12;s5;s7s11s13;d6;d7;s6;s7s14;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s19;s19;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.9407,-5.8087,0;2.3153,-6.1359,0;1.2859,-8.5732,0;1.212,-7.1609,0;2.6982,-8.4993,0;3.9626,-5.6008,0;2.3665,-3.4907,0;2.6755,-4.4417,0;1.9551,-7.8301,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.9844,-5.3928,0;5.6099,-5.0656,0;1.3371,-5.928,0;5.2497,-6.7598,0;2.6242,-7.087,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.6575,-8.9078,0;.9144,-8.2386,0;.9513,-8.9448,0;.8774,-7.5325,0;1.5465,-6.7894,0;.8404,-6.8264,0;3.0328,-8.1277,0;2.3636,-8.8708,0;3.0697,-8.8339,0;4.0666,-5.1117,0;3.8586,-6.0898,0;1.891,-3.6452,0;2.842,-3.3362,0;2.1999,-4.5962,0;3.151,-4.2873,0;-.433,1.25,0;.433,1.25,0;5.7388,-6.8638,0;

Duplicates CHEMBL102338

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102338.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102338.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102338.sdf

Formula	C₁₄H₂₀N₆O₄
MW	336.35
InChIKey	ZQXVKPCTWKTXPK-CTKGNSJXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	1.3114
PSA	136.46
MR	85.8252
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.93946
PM7_Total_Energy_ev	-4288.42045
PM7_Electronic_Energy_ev	-34325.8901
PM7_Dipole_Debye	1.09612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	317.85
PM7_COSMO_Volue_cubic_ang	403.89
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.5646393289841565
OPENEYE_Name	2-[2-(6-aminopurin-9-yl)ethyl-~{tert}-butoxycarbonyl-amino]acetic acid
SMILES	c1nc2c(c(n1)N)ncn2CCN(C(=O)OC(C)(C)C)CC(=O)O
Canonical_SMILES	OC(=O)CN(C(=O)OC(C)(C)C)CCn1cnc2c1ncnc2N
InChI	1/C14H20N6O4/c1-14(2,3)24-13(23)19(6-9(21)22)4-5-20-8-18-10-11(15)16-7-17-12(10)20/h7-8H,4-6H2,1-3H3,(H,21,22)(H2,15,16,17)/f/h21H,15H2
InChI_3D	1S/C14H20N6O4/c1-14(2,3)24-13(23)19(6-9(21)22)4-5-20-8-18-10-11(15)16-7-17-12(10)20/h7-8H,4-6H2,1-3H3,(H,21,22)(H2,15,16,17)
AuxInfo	1/1/N:8,9,10,13,12,11,1,2,6,3,5,4,7,14,19,16,15,17,20,18,21,23,22,24/E:(1,2,3)(21,22)/F:8,9,10,13,12,11,1,2,6,3,5,4,7,14,19,16,15,17,20,18,23,21,22,24/E:(1,2,3)/rA:44nCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s6;;s12;s8s9s10;d1s4;s1d5;d2s3;s2s4s12;s5;s7s11s13;d6;d7;s6;s7s14;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s19;s19;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.9407,-5.8087,0;2.3153,-6.1359,0;1.2859,-8.5732,0;1.212,-7.1609,0;2.6982,-8.4993,0;3.9626,-5.6008,0;2.3665,-3.4907,0;2.6755,-4.4417,0;1.9551,-7.8301,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.9844,-5.3928,0;5.6099,-5.0656,0;1.3371,-5.928,0;5.2497,-6.7598,0;2.6242,-7.087,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.6575,-8.9078,0;.9144,-8.2386,0;.9513,-8.9448,0;.8774,-7.5325,0;1.5465,-6.7894,0;.8404,-6.8264,0;3.0328,-8.1277,0;2.3636,-8.8708,0;3.0697,-8.8339,0;4.0666,-5.1117,0;3.8586,-6.0898,0;1.891,-3.6452,0;2.842,-3.3362,0;2.1999,-4.5962,0;3.151,-4.2873,0;-.433,1.25,0;.433,1.25,0;5.7388,-6.8638,0;
Duplicates	CHEMBL102338
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102338.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102338.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102338.sdf