CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104972 (5163)

Formula C₁₂H₁₇N₅O₃

MW 279.3

InChIKey DOWMTCFEIZVTQH-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.9595

PSA 105.15

MR 72.2014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.27265

PM7_Total_Energy_ev -3519.45472

PM7_Electronic_Energy_ev -23909.06313

PM7_Dipole_Debye 2.99011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 302.99

PM7_COSMO_Volue_cubic_ang 330.49

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.592815379246161

OPENEYE_Name ethyl 2-[3-(6-aminopurin-9-yl)propoxy]acetate

SMILES c1nc2c(c(n1)N)ncn2CCCOCC(=O)OCC

Canonical_SMILES CCOC(=O)COCCCn1cnc2c1ncnc2N

InChI 1/C12H17N5O3/c1-2-20-9(18)6-19-5-3-4-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,2-6H2,1H3,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C12H17N5O3/c1-2-20-9(18)6-19-5-3-4-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,2-6H2,1H3,(H2,13,14,15)

AuxInfo 1/1/N:7,11,9,10,12,8,1,2,6,3,5,4,17,14,13,15,16,18,20,19/F:m/rA:37nCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;;s9;s7;s9;d1s4;s1d5;d2s3;s2s4s10;s5;d6;s6s11;s8s12;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6796,-7.5327,0;5.9961,-6.2545,0;3.3707,-6.5817,0;2.4437,-3.7284,0;2.1348,-2.7774,0;5.3269,-6.9976,0;2.7527,-4.6795,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0105,-8.2758,0;4.6578,-7.7407,0;3.0617,-5.6306,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;6.3677,-6.589,0;5.6245,-5.9199,0;6.3307,-5.8829,0;2.8951,-6.7361,0;3.8462,-6.4272,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.9554,-6.663,0;5.6985,-7.3322,0;3.2282,-4.525,0;2.2772,-4.834,0;-.433,1.25,0;.433,1.25,0;

Duplicates CHEMBL104972

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104972.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104972.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104972.sdf

Formula	C₁₂H₁₇N₅O₃
MW	279.3
InChIKey	DOWMTCFEIZVTQH-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.9595
PSA	105.15
MR	72.2014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.27265
PM7_Total_Energy_ev	-3519.45472
PM7_Electronic_Energy_ev	-23909.06313
PM7_Dipole_Debye	2.99011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	302.99
PM7_COSMO_Volue_cubic_ang	330.49
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.592815379246161
OPENEYE_Name	ethyl 2-[3-(6-aminopurin-9-yl)propoxy]acetate
SMILES	c1nc2c(c(n1)N)ncn2CCCOCC(=O)OCC
Canonical_SMILES	CCOC(=O)COCCCn1cnc2c1ncnc2N
InChI	1/C12H17N5O3/c1-2-20-9(18)6-19-5-3-4-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,2-6H2,1H3,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C12H17N5O3/c1-2-20-9(18)6-19-5-3-4-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,2-6H2,1H3,(H2,13,14,15)
AuxInfo	1/1/N:7,11,9,10,12,8,1,2,6,3,5,4,17,14,13,15,16,18,20,19/F:m/rA:37nCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;;s9;s7;s9;d1s4;s1d5;d2s3;s2s4s10;s5;d6;s6s11;s8s12;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6796,-7.5327,0;5.9961,-6.2545,0;3.3707,-6.5817,0;2.4437,-3.7284,0;2.1348,-2.7774,0;5.3269,-6.9976,0;2.7527,-4.6795,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0105,-8.2758,0;4.6578,-7.7407,0;3.0617,-5.6306,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;6.3677,-6.589,0;5.6245,-5.9199,0;6.3307,-5.8829,0;2.8951,-6.7361,0;3.8462,-6.4272,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.9554,-6.663,0;5.6985,-7.3322,0;3.2282,-4.525,0;2.2772,-4.834,0;-.433,1.25,0;.433,1.25,0;
Duplicates	CHEMBL104972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104972.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104972.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104972.sdf