CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111158 (12117)

Formula C₁₃H₁₉N₅

MW 245.33

InChIKey FCCSUUQNUDOXKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.0825

PSA 46.84

MR 72.713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.25501

PM7_Total_Energy_ev -2782.79252

PM7_Electronic_Energy_ev -20060.78148

PM7_Dipole_Debye 2.27051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 282.53

PM7_COSMO_Volue_cubic_ang 312.5

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.2275

PM7_Electronigativity_ev 4.2275

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.159728851963746

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

SMILES c1nc2c(c(n1)N(CC)CC)ncn2CC3CC3

Canonical_SMILES CCN(c1ncnc2c1ncn2CC1CC1)CC

InChI 1/C13H19N5/c1-3-17(4-2)12-11-13(15-8-14-12)18(9-16-11)7-10-5-6-10/h8-10H,3-7H2,1-2H3

InChI_3D 1S/C13H19N5/c1-3-17(4-2)12-11-13(15-8-14-12)18(9-16-11)7-10-5-6-10/h8-10H,3-7H2,1-2H3

AuxInfo 1/0/N:9,10,12,13,6,7,11,1,2,8,3,5,4,15,14,16,18,17/E:(1,2)(3,4)(5,6)/rA:37nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s11;s5s12s13;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/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;-1.7321,2,0;1.7321,2,0;2.1348,-2.7774,0;-.866,1.5,0;.866,1.5,0;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;-1.9821,1.567,0;-1.4821,2.433,0;-2.1651,2.25,0;1.9821,1.567,0;2.1651,2.25,0;1.4821,2.433,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.616,1.933,0;-1.116,1.067,0;1.116,1.067,0;.616,1.933,0;

Duplicates CHEMBL111158

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111158.sdf

Formula	C₁₃H₁₉N₅
MW	245.33
InChIKey	FCCSUUQNUDOXKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.0825
PSA	46.84
MR	72.713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.25501
PM7_Total_Energy_ev	-2782.79252
PM7_Electronic_Energy_ev	-20060.78148
PM7_Dipole_Debye	2.27051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	282.53
PM7_COSMO_Volue_cubic_ang	312.5
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.2275
PM7_Electronigativity_ev	4.2275
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.159728851963746
OPENEYE_Name	9-(cyclopropylmethyl)-~{N},~{N}-diethyl-purin-6-amine
SMILES	c1nc2c(c(n1)N(CC)CC)ncn2CC3CC3
Canonical_SMILES	CCN(c1ncnc2c1ncn2CC1CC1)CC
InChI	1/C13H19N5/c1-3-17(4-2)12-11-13(15-8-14-12)18(9-16-11)7-10-5-6-10/h8-10H,3-7H2,1-2H3
InChI_3D	1S/C13H19N5/c1-3-17(4-2)12-11-13(15-8-14-12)18(9-16-11)7-10-5-6-10/h8-10H,3-7H2,1-2H3
AuxInfo	1/0/N:9,10,12,13,6,7,11,1,2,8,3,5,4,15,14,16,18,17/E:(1,2)(3,4)(5,6)/rA:37nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s11;s5s12s13;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/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;-1.7321,2,0;1.7321,2,0;2.1348,-2.7774,0;-.866,1.5,0;.866,1.5,0;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;-1.9821,1.567,0;-1.4821,2.433,0;-2.1651,2.25,0;1.9821,1.567,0;2.1651,2.25,0;1.4821,2.433,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.616,1.933,0;-1.116,1.067,0;1.116,1.067,0;.616,1.933,0;
Duplicates	CHEMBL111158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111158.sdf