CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102432_t1 (2586)

Formula C₁₄H₁₇N₇O₂

MW 315.33

InChIKey LCKXCYYLUZCCMT-MREPJBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 2.382

PSA 136.99

MR 87.2692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.20025

PM7_Total_Energy_ev -3841.13917

PM7_Electronic_Energy_ev -27392.38009

PM7_Dipole_Debye 5.51649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.056

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 337.89

PM7_COSMO_Volue_cubic_ang 355.3

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.056

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 2.325486663623321

OPENEYE_Name 8-[(2,5-dimethoxyanilino)methyl]-7~{H}-purine-2,6-diamine

SMILES c1cc(c(cc1OC)NCc2[nH]c3c(n2)nc(nc3N)N)OC

Canonical_SMILES COc1ccc(cc1NCc1nc2c([nH]1)c(N)nc(n2)N)OC

InChI 1/C14H17N7O2/c1-22-7-3-4-9(23-2)8(5-7)17-6-10-18-11-12(15)20-14(16)21-13(11)19-10/h3-5,17H,6H2,1-2H3,(H5,15,16,18,19,20,21)/f/h18H,15-16H2

InChI_3D 1S/C14H17N7O2/c1-22-7-3-4-9(23-2)8(5-7)17-6-10-18-11-12(15)20-14(16)21-13(11)19-10/h3-5,17H,6H2,1-2H3,(H5,15,16,18,19,20,21)

AuxInfo 1/1/N:12,13,1,2,3,14,6,5,7,10,4,9,8,11,19,20,21,15,18,17,16,22,23/F:m/rA:40nCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;s4;;;;;s10;s4s10;s8d11;d9s11;s8d10;s9;s11;s5s14;s6s12;s7s13;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s19;s20;s20;s21;/rC:5.9128,-3.6183,0;6.4179,-2.7492,0;4.4127,-2.7465,0;.868,-.5079,0;4.9179,-1.8774,0;4.9128,-3.6125,0;5.923,-1.8744,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;3.4103,-4.4742,0;7.4255,-1.0127,0;3.4178,-1.0114,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;4.4178,-1.0114,0;4.4103,-4.4771,0;6.4255,-1.0098,0;6.1609,-4.0524,0;6.9179,-2.7521,0;3.9127,-2.7457,0;3.4117,-3.9742,0;3.4088,-4.9742,0;2.9103,-4.4727,0;7.424,-1.5127,0;7.4269,-.5127,0;7.9255,-1.0141,0;3.4178,-.5114,0;3.4178,-1.5114,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.6678,-.5784,0;

Duplicates CHEMBL102432_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102432_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102432_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102432_t1.sdf

Formula	C₁₄H₁₇N₇O₂
MW	315.33
InChIKey	LCKXCYYLUZCCMT-MREPJBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	2.382
PSA	136.99
MR	87.2692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.20025
PM7_Total_Energy_ev	-3841.13917
PM7_Electronic_Energy_ev	-27392.38009
PM7_Dipole_Debye	5.51649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.056
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	337.89
PM7_COSMO_Volue_cubic_ang	355.3
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.056
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	2.325486663623321
OPENEYE_Name	8-[(2,5-dimethoxyanilino)methyl]-7~{H}-purine-2,6-diamine
SMILES	c1cc(c(cc1OC)NCc2[nH]c3c(n2)nc(nc3N)N)OC
Canonical_SMILES	COc1ccc(cc1NCc1nc2c([nH]1)c(N)nc(n2)N)OC
InChI	1/C14H17N7O2/c1-22-7-3-4-9(23-2)8(5-7)17-6-10-18-11-12(15)20-14(16)21-13(11)19-10/h3-5,17H,6H2,1-2H3,(H5,15,16,18,19,20,21)/f/h18H,15-16H2
InChI_3D	1S/C14H17N7O2/c1-22-7-3-4-9(23-2)8(5-7)17-6-10-18-11-12(15)20-14(16)21-13(11)19-10/h3-5,17H,6H2,1-2H3,(H5,15,16,18,19,20,21)
AuxInfo	1/1/N:12,13,1,2,3,14,6,5,7,10,4,9,8,11,19,20,21,15,18,17,16,22,23/F:m/rA:40nCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;s4;;;;;s10;s4s10;s8d11;d9s11;s8d10;s9;s11;s5s14;s6s12;s7s13;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s19;s20;s20;s21;/rC:5.9128,-3.6183,0;6.4179,-2.7492,0;4.4127,-2.7465,0;.868,-.5079,0;4.9179,-1.8774,0;4.9128,-3.6125,0;5.923,-1.8744,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;3.4103,-4.4742,0;7.4255,-1.0127,0;3.4178,-1.0114,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;4.4178,-1.0114,0;4.4103,-4.4771,0;6.4255,-1.0098,0;6.1609,-4.0524,0;6.9179,-2.7521,0;3.9127,-2.7457,0;3.4117,-3.9742,0;3.4088,-4.9742,0;2.9103,-4.4727,0;7.424,-1.5127,0;7.4269,-.5127,0;7.9255,-1.0141,0;3.4178,-.5114,0;3.4178,-1.5114,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.6678,-.5784,0;
Duplicates	CHEMBL102432_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102432_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102432_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102432_t1.sdf