CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111486_p7 (12520)

Formula C₁₃H₂₀N₅O

MW 262.33

InChIKey BVCHDQCZVNRHRV-MWEOSKFONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 0.3836

PSA 68.6

MR 78.5987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.39008

PM7_Total_Energy_ev -3086.29985

PM7_Electronic_Energy_ev -23020.31099

PM7_Dipole_Debye 8.45032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.707

PM7_LUMO_Energy_ev -4.722

PM7_COSMO_Area_square_ang 291.13

PM7_COSMO_Volue_cubic_ang 320.89

PM7_Electron_Affinity_ev 4.722

PM7_Ionization_Energy_ev 12.707

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -8.7145

PM7_Electronigativity_ev 8.7145

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 9.510646242955541

OPENEYE_Name 1,4-dipropyl-7,8-dihydroimidazo[2,1-f]purin-9-ium-5-one

SMILES c1nc2c(n1CCC)C3=[NH+]CCN3C(=O)N2CCC

Canonical_SMILES CCCn1cnc2c1c1=[NH]CCn1c(=O)n2CCC

InChI 1/C13H19N5O/c1-3-6-16-9-15-12-10(16)11-14-5-8-18(11)13(19)17(12)7-4-2/h9H,3-8H2,1-2H3/p+1/fC13H20N5O/h14H/q+1

InChI_3D 1S/C13H20N5O/c1-3-6-16-9-15-12-10(16)11-14-5-8-18(11)13(19)17(12)7-4-2/h9,14H,3-8H2,1-2H3

AuxInfo 1/1/N:8,9,10,11,6,12,13,7,1,2,4,3,5,15,14,16,17,18,19/F:m/rA:39nCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;s8;s9;s10;s11;d1s3;d4s6;s1s2s12;s3s5s13;s4s5s7;d5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;1.5812,.3442,0;1.077,1.2078,0;2.5895,.3345,0;2.5923,2.0818,0;4.1854,-.0047,0;4.0799,.9981,0;1.5537,-3.3336,0;.0867,4.6814,0;1.341,-2.3564,0;.5858,3.8149,0;1.1283,-1.3793,0;1.0849,2.9483,0;.0999,.9951,0;3.2641,-.4148,0;.9156,-.4022,0;1.584,2.0818,0;3.0937,1.2078,0;3.0935,2.9471,0;-.4318,-.2521,0;4.6745,.0993,0;4.3399,-.4802,0;4.1322,1.4954,0;4.5799,.9981,0;1.0651,-3.4399,0;2.0422,-3.2272,0;1.66,-3.8221,0;-.3466,4.4319,0;.5199,4.931,0;-.1629,5.1147,0;1.8295,-2.2501,0;.8524,-2.4628,0;1.019,4.0644,0;.1525,3.5653,0;1.6169,-1.273,0;.6397,-1.4857,0;1.5182,3.1979,0;.6516,2.6988,0;3.1601,-.9039,0;

Duplicates CHEMBL111486_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p7.sdf

Formula	C₁₃H₂₀N₅O
MW	262.33
InChIKey	BVCHDQCZVNRHRV-MWEOSKFONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	0.3836
PSA	68.6
MR	78.5987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.39008
PM7_Total_Energy_ev	-3086.29985
PM7_Electronic_Energy_ev	-23020.31099
PM7_Dipole_Debye	8.45032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.707
PM7_LUMO_Energy_ev	-4.722
PM7_COSMO_Area_square_ang	291.13
PM7_COSMO_Volue_cubic_ang	320.89
PM7_Electron_Affinity_ev	4.722
PM7_Ionization_Energy_ev	12.707
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-8.7145
PM7_Electronigativity_ev	8.7145
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	9.510646242955541
OPENEYE_Name	1,4-dipropyl-7,8-dihydroimidazo[2,1-f]purin-9-ium-5-one
SMILES	c1nc2c(n1CCC)C3=[NH+]CCN3C(=O)N2CCC
Canonical_SMILES	CCCn1cnc2c1c1=[NH]CCn1c(=O)n2CCC
InChI	1/C13H19N5O/c1-3-6-16-9-15-12-10(16)11-14-5-8-18(11)13(19)17(12)7-4-2/h9H,3-8H2,1-2H3/p+1/fC13H20N5O/h14H/q+1
InChI_3D	1S/C13H20N5O/c1-3-6-16-9-15-12-10(16)11-14-5-8-18(11)13(19)17(12)7-4-2/h9,14H,3-8H2,1-2H3
AuxInfo	1/1/N:8,9,10,11,6,12,13,7,1,2,4,3,5,15,14,16,17,18,19/F:m/rA:39nCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;s8;s9;s10;s11;d1s3;d4s6;s1s2s12;s3s5s13;s4s5s7;d5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;1.5812,.3442,0;1.077,1.2078,0;2.5895,.3345,0;2.5923,2.0818,0;4.1854,-.0047,0;4.0799,.9981,0;1.5537,-3.3336,0;.0867,4.6814,0;1.341,-2.3564,0;.5858,3.8149,0;1.1283,-1.3793,0;1.0849,2.9483,0;.0999,.9951,0;3.2641,-.4148,0;.9156,-.4022,0;1.584,2.0818,0;3.0937,1.2078,0;3.0935,2.9471,0;-.4318,-.2521,0;4.6745,.0993,0;4.3399,-.4802,0;4.1322,1.4954,0;4.5799,.9981,0;1.0651,-3.4399,0;2.0422,-3.2272,0;1.66,-3.8221,0;-.3466,4.4319,0;.5199,4.931,0;-.1629,5.1147,0;1.8295,-2.2501,0;.8524,-2.4628,0;1.019,4.0644,0;.1525,3.5653,0;1.6169,-1.273,0;.6397,-1.4857,0;1.5182,3.1979,0;.6516,2.6988,0;3.1601,-.9039,0;
Duplicates	CHEMBL111486_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p7.sdf