CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108290 (8852)

Formula C₁₃H₁₅N₅O

MW 257.29

InChIKey SJUAGEBOYONAMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.9974

PSA 63.91

MR 71.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.02912

PM7_Total_Energy_ev -3022.451

PM7_Electronic_Energy_ev -20905.25451

PM7_Dipole_Debye 6.12369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 281.55

PM7_COSMO_Volue_cubic_ang 309.46

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 2.9287619047619047

OPENEYE_Name ~{N}-cyclopropyl-~{N}-[9-(cyclopropylmethyl)purin-6-yl]formamide

SMILES c1nc2c(c(n1)N(C=O)C3CC3)ncn2CC4CC4

Canonical_SMILES O=CN(c1ncnc2c1ncn2CC1CC1)C1CC1

InChI 1/C13H15N5O/c19-8-18(10-3-4-10)13-11-12(14-6-15-13)17(7-16-11)5-9-1-2-9/h6-10H,1-5H2

InChI_3D 1S/C13H15N5O/c19-8-18(10-3-4-10)13-11-12(14-6-15-13)17(7-16-11)5-9-1-2-9/h6-10H,1-5H2

AuxInfo 1/0/N:7,8,9,10,13,1,2,6,11,12,3,4,5,14,15,16,17,18,19/E:(1,2)(3,4)/rA:34nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;;s9;s7s8;s9s10;s11;d1s4;s1d5;d2s3;s2s4s13;s5s6s12;d6;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;1.7912,-4.9127,0;2.639,-5.443,0;-1.1736,2.8167,0;-2.1584,2.6434,0;2.6755,-4.4417,0;-1.5155,1.875,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.7321,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.866,2,0;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;-1.1736,3.3167,0;-.6811,2.7301,0;-2.5917,2.3939,0;-2.3291,3.1134,0;3.1707,-4.3725,0;-1.8372,1.4922,0;1.6592,-2.9319,0;2.6103,-2.6229,0;

Duplicates CHEMBL108290

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108290.sdf

Formula	C₁₃H₁₅N₅O
MW	257.29
InChIKey	SJUAGEBOYONAMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.9974
PSA	63.91
MR	71.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.02912
PM7_Total_Energy_ev	-3022.451
PM7_Electronic_Energy_ev	-20905.25451
PM7_Dipole_Debye	6.12369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	281.55
PM7_COSMO_Volue_cubic_ang	309.46
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	2.9287619047619047
OPENEYE_Name	~{N}-cyclopropyl-~{N}-[9-(cyclopropylmethyl)purin-6-yl]formamide
SMILES	c1nc2c(c(n1)N(C=O)C3CC3)ncn2CC4CC4
Canonical_SMILES	O=CN(c1ncnc2c1ncn2CC1CC1)C1CC1
InChI	1/C13H15N5O/c19-8-18(10-3-4-10)13-11-12(14-6-15-13)17(7-16-11)5-9-1-2-9/h6-10H,1-5H2
InChI_3D	1S/C13H15N5O/c19-8-18(10-3-4-10)13-11-12(14-6-15-13)17(7-16-11)5-9-1-2-9/h6-10H,1-5H2
AuxInfo	1/0/N:7,8,9,10,13,1,2,6,11,12,3,4,5,14,15,16,17,18,19/E:(1,2)(3,4)/rA:34nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;;s9;s7s8;s9s10;s11;d1s4;s1d5;d2s3;s2s4s13;s5s6s12;d6;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;1.7912,-4.9127,0;2.639,-5.443,0;-1.1736,2.8167,0;-2.1584,2.6434,0;2.6755,-4.4417,0;-1.5155,1.875,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.7321,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.866,2,0;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;-1.1736,3.3167,0;-.6811,2.7301,0;-2.5917,2.3939,0;-2.3291,3.1134,0;3.1707,-4.3725,0;-1.8372,1.4922,0;1.6592,-2.9319,0;2.6103,-2.6229,0;
Duplicates	CHEMBL108290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108290.sdf