CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110883 (11787)

Formula C₁₀H₁₃N₅

MW 203.25

InChIKey YVZPJYXLQVBFHH-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.351

PSA 55.63

MR 58.1977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.84063

PM7_Total_Energy_ev -2333.12449

PM7_Electronic_Energy_ev -14539.56103

PM7_Dipole_Debye 2.08499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 237.65

PM7_COSMO_Volue_cubic_ang 249.31

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.359931203275187

OPENEYE_Name 9-(cyclopropylmethyl)-~{N}-methyl-purin-6-amine

SMILES c1nc2c(c(n1)NC)ncn2CC3CC3

Canonical_SMILES CNc1ncnc2c1ncn2CC1CC1

InChI 1/C10H13N5/c1-11-9-8-10(13-5-12-9)15(6-14-8)4-7-2-3-7/h5-7H,2-4H2,1H3,(H,11,12,13)/f/h11H

InChI_3D 1S/C10H13N5/c1-11-9-8-10(13-5-12-9)15(6-14-8)4-7-2-3-7/h5-7H,2-4H2,1H3,(H,11,12,13)

AuxInfo 1/1/N:9,6,7,10,1,2,8,3,5,4,15,12,11,13,14/E:(2,3)/F:m/E:m/rA:28nCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;s8;d1s4;s1d5;d2s3;s2s4s10;s5s9;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s15;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7912,-4.9127,0;2.639,-5.443,0;2.6755,-4.4417,0;.866,1.5,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;3.1707,-4.3725,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;

Duplicates CHEMBL110883

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110883.sdf

Formula	C₁₀H₁₃N₅
MW	203.25
InChIKey	YVZPJYXLQVBFHH-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.351
PSA	55.63
MR	58.1977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.84063
PM7_Total_Energy_ev	-2333.12449
PM7_Electronic_Energy_ev	-14539.56103
PM7_Dipole_Debye	2.08499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	237.65
PM7_COSMO_Volue_cubic_ang	249.31
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.359931203275187
OPENEYE_Name	9-(cyclopropylmethyl)-~{N}-methyl-purin-6-amine
SMILES	c1nc2c(c(n1)NC)ncn2CC3CC3
Canonical_SMILES	CNc1ncnc2c1ncn2CC1CC1
InChI	1/C10H13N5/c1-11-9-8-10(13-5-12-9)15(6-14-8)4-7-2-3-7/h5-7H,2-4H2,1H3,(H,11,12,13)/f/h11H
InChI_3D	1S/C10H13N5/c1-11-9-8-10(13-5-12-9)15(6-14-8)4-7-2-3-7/h5-7H,2-4H2,1H3,(H,11,12,13)
AuxInfo	1/1/N:9,6,7,10,1,2,8,3,5,4,15,12,11,13,14/E:(2,3)/F:m/E:m/rA:28nCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;s8;d1s4;s1d5;d2s3;s2s4s10;s5s9;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s15;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7912,-4.9127,0;2.639,-5.443,0;2.6755,-4.4417,0;.866,1.5,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;3.1707,-4.3725,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;
Duplicates	CHEMBL110883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110883.sdf