CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107997 (8560)

Formula C₉H₁₁N₅

MW 189.22

InChIKey WBOQGKYOKXNUTB-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.3997

PSA 69.62

MR 53.2964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.26417

PM7_Total_Energy_ev -2183.4174

PM7_Electronic_Energy_ev -12981.05123

PM7_Dipole_Debye 2.64459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 218.14

PM7_COSMO_Volue_cubic_ang 227.76

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.547782891678289

OPENEYE_Name 9-(cyclopropylmethyl)purin-6-amine

SMILES c1nc2c(c(n1)N)ncn2CC3CC3

Canonical_SMILES Nc1ncnc2c1ncn2CC1CC1

InChI 1/C9H11N5/c10-8-7-9(12-4-11-8)14(5-13-7)3-6-1-2-6/h4-6H,1-3H2,(H2,10,11,12)/f/h10H2

InChI_3D 1S/C9H11N5/c10-8-7-9(12-4-11-8)14(5-13-7)3-6-1-2-6/h4-6H,1-3H2,(H2,10,11,12)

AuxInfo 1/1/N:6,7,9,1,2,8,3,5,4,14,11,10,12,13/E:(1,2)/F:m/E:m/rA:25nCCCCCCCCCNNNNNHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s1;s2;s6;s6;s7;s7;s8;s9;s9;s14;s14;/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;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;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;

Duplicates CHEMBL107997

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107997.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107997.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107997.sdf

Formula	C₉H₁₁N₅
MW	189.22
InChIKey	WBOQGKYOKXNUTB-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.3997
PSA	69.62
MR	53.2964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.26417
PM7_Total_Energy_ev	-2183.4174
PM7_Electronic_Energy_ev	-12981.05123
PM7_Dipole_Debye	2.64459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	218.14
PM7_COSMO_Volue_cubic_ang	227.76
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.547782891678289
OPENEYE_Name	9-(cyclopropylmethyl)purin-6-amine
SMILES	c1nc2c(c(n1)N)ncn2CC3CC3
Canonical_SMILES	Nc1ncnc2c1ncn2CC1CC1
InChI	1/C9H11N5/c10-8-7-9(12-4-11-8)14(5-13-7)3-6-1-2-6/h4-6H,1-3H2,(H2,10,11,12)/f/h10H2
InChI_3D	1S/C9H11N5/c10-8-7-9(12-4-11-8)14(5-13-7)3-6-1-2-6/h4-6H,1-3H2,(H2,10,11,12)
AuxInfo	1/1/N:6,7,9,1,2,8,3,5,4,14,11,10,12,13/E:(1,2)/F:m/E:m/rA:25nCCCCCCCCCNNNNNHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s1;s2;s6;s6;s7;s7;s8;s9;s9;s14;s14;/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;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;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;
Duplicates	CHEMBL107997
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107997.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107997.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107997.sdf