CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110304_s0_p7 (11137)

Formula C₁₂H₂₁N₄O₂

MW 253.32

InChIKey AGPCTXLRRJTGBX-UVSUZTJGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.6413

PSA 76.5

MR 84.6714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.60458

PM7_Total_Energy_ev -3085.83278

PM7_Electronic_Energy_ev -22250.95149

PM7_Dipole_Debye 13.75325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.337

PM7_LUMO_Energy_ev -5.298

PM7_COSMO_Area_square_ang 285.92

PM7_COSMO_Volue_cubic_ang 316.4

PM7_Electron_Affinity_ev 5.298

PM7_Ionization_Energy_ev 13.337

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -9.3175

PM7_Electronigativity_ev 9.3175

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 10.79932905212091

OPENEYE_Name (4~{R},5~{S})-1-butyl-3-propyl-5,9-dihydro-4~{H}-purin-7-ium-2,6-dione

SMILES C1=[NH+]C2C(=O)N(C(=O)N(C2N1)CCC)CCCC

Canonical_SMILES CCCCN1C(=O)N(CCC)[C@@H]2[C@@H](C1=O)[NH]=CN2

InChI 1/C12H20N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8-10H,3-7H2,1-2H3,(H,13,14)/p+1/fC12H21N4O2/h13-14H/q+1

InChI_3D 1S/C12H21N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8-10,13-14H,3-7H2,1-2H3/t9-,10+/m0/s1

AuxInfo 1/1/N:6,7,8,9,10,11,12,1,4,5,2,3,13,14,16,15,17,18/F:m/rA:39cCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;;s6;s7;s8;s9;s10;d1s4;s1s5;s2s3s12;s3s5s11;d2;d3;s1;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s13;/rC:2.4178,-1.0115,0;;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;-4.3379,1.482,0;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;.9218,-.0108,0;.9193,-2.0124,0;-4.5866,1.0483,0;-4.0892,1.9157,0;-4.7716,1.7307,0;-.5017,-5.0113,0;.4983,-5.0119,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.3542,.9208,0;-2.8517,.0533,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.4867,.4233,0;-1.9842,-.4442,0;1.9803,-2.3018,0;1.9803,.2786,0;

Duplicates CHEMBL110304_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p7.sdf

Formula	C₁₂H₂₁N₄O₂
MW	253.32
InChIKey	AGPCTXLRRJTGBX-UVSUZTJGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.6413
PSA	76.5
MR	84.6714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.60458
PM7_Total_Energy_ev	-3085.83278
PM7_Electronic_Energy_ev	-22250.95149
PM7_Dipole_Debye	13.75325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.337
PM7_LUMO_Energy_ev	-5.298
PM7_COSMO_Area_square_ang	285.92
PM7_COSMO_Volue_cubic_ang	316.4
PM7_Electron_Affinity_ev	5.298
PM7_Ionization_Energy_ev	13.337
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-9.3175
PM7_Electronigativity_ev	9.3175
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	10.79932905212091
OPENEYE_Name	(4~{R},5~{S})-1-butyl-3-propyl-5,9-dihydro-4~{H}-purin-7-ium-2,6-dione
SMILES	C1=[NH+]C2C(=O)N(C(=O)N(C2N1)CCC)CCCC
Canonical_SMILES	CCCCN1C(=O)N(CCC)[C@@H]2[C@@H](C1=O)[NH]=CN2
InChI	1/C12H20N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8-10H,3-7H2,1-2H3,(H,13,14)/p+1/fC12H21N4O2/h13-14H/q+1
InChI_3D	1S/C12H21N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8-10,13-14H,3-7H2,1-2H3/t9-,10+/m0/s1
AuxInfo	1/1/N:6,7,8,9,10,11,12,1,4,5,2,3,13,14,16,15,17,18/F:m/rA:39cCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;;s6;s7;s8;s9;s10;d1s4;s1s5;s2s3s12;s3s5s11;d2;d3;s1;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s13;/rC:2.4178,-1.0115,0;;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;-4.3379,1.482,0;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;.9218,-.0108,0;.9193,-2.0124,0;-4.5866,1.0483,0;-4.0892,1.9157,0;-4.7716,1.7307,0;-.5017,-5.0113,0;.4983,-5.0119,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.3542,.9208,0;-2.8517,.0533,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.4867,.4233,0;-1.9842,-.4442,0;1.9803,-2.3018,0;1.9803,.2786,0;
Duplicates	CHEMBL110304_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110304_s0_p7.sdf