CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108834 (9461)

Formula C₁₁H₁₅N₅

MW 217.27

InChIKey WSTFZGULZBWWHA-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

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 1.6

logP 2.0545

PSA 55.63

MR 63.0047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.61849

PM7_Total_Energy_ev -2483.16646

PM7_Electronic_Energy_ev -16186.78537

PM7_Dipole_Debye 2.65539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 256.2

PM7_COSMO_Volue_cubic_ang 271.74

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.427639034408858

OPENEYE_Name ~{N}-cyclopropyl-9-isopropyl-purin-6-amine

SMILES c1nc2c(c(n1)NC3CC3)ncn2C(C)C

Canonical_SMILES CC(n1cnc2c1ncnc2NC1CC1)C

InChI 1/C11H15N5/c1-7(2)16-6-14-9-10(15-8-3-4-8)12-5-13-11(9)16/h5-8H,3-4H2,1-2H3,(H,12,13,15)/f/h15H

InChI_3D 1S/C11H15N5/c1-7(2)16-6-14-9-10(15-8-3-4-8)12-5-13-11(9)16/h5-8H,3-4H2,1-2H3,(H,12,13,15)

AuxInfo 1/1/N:9,10,6,7,1,2,11,8,3,5,4,13,12,14,16,15/E:(1,2)(3,4)/F:m/E:m/rA:31nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;s9s10;d1s4;s1d5;d2s3;s2s4s11;s5s8;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;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;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;2.521,-3.9662,0;.433,1.25,0;

Duplicates CHEMBL108834

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108834.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108834.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108834.sdf

Formula	C₁₁H₁₅N₅
MW	217.27
InChIKey	WSTFZGULZBWWHA-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
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	1.6
logP	2.0545
PSA	55.63
MR	63.0047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.61849
PM7_Total_Energy_ev	-2483.16646
PM7_Electronic_Energy_ev	-16186.78537
PM7_Dipole_Debye	2.65539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	256.2
PM7_COSMO_Volue_cubic_ang	271.74
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.427639034408858
OPENEYE_Name	~{N}-cyclopropyl-9-isopropyl-purin-6-amine
SMILES	c1nc2c(c(n1)NC3CC3)ncn2C(C)C
Canonical_SMILES	CC(n1cnc2c1ncnc2NC1CC1)C
InChI	1/C11H15N5/c1-7(2)16-6-14-9-10(15-8-3-4-8)12-5-13-11(9)16/h5-8H,3-4H2,1-2H3,(H,12,13,15)/f/h15H
InChI_3D	1S/C11H15N5/c1-7(2)16-6-14-9-10(15-8-3-4-8)12-5-13-11(9)16/h5-8H,3-4H2,1-2H3,(H,12,13,15)
AuxInfo	1/1/N:9,10,6,7,1,2,11,8,3,5,4,13,12,14,16,15/E:(1,2)(3,4)/F:m/E:m/rA:31nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;s9s10;d1s4;s1d5;d2s3;s2s4s11;s5s8;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;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;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;2.521,-3.9662,0;.433,1.25,0;
Duplicates	CHEMBL108834
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108834.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108834.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108834.sdf