CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111071_p7_t0 (12010)

Formula C₁₁H₁₆N₅O

MW 234.28

InChIKey LIBCKYBPWNCEOY-UGGYVOCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

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 0.24

logP -0.1097

PSA 79.46

MR 68.8904

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.80787

PM7_Total_Energy_ev -2786.79082

PM7_Electronic_Energy_ev -19274.84024

PM7_Dipole_Debye 9.81418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.915

PM7_LUMO_Energy_ev -4.768

PM7_COSMO_Area_square_ang 252.35

PM7_COSMO_Volue_cubic_ang 272.72

PM7_Electron_Affinity_ev 4.768

PM7_Ionization_Energy_ev 12.915

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -8.8415

PM7_Electronigativity_ev 8.8415

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 9.595203418436235

OPENEYE_Name 4-propyl-1,7,8,9-tetrahydropyrimido[2,1-f]purin-10-ium-5-one

SMILES c1nc2c([nH]1)C3=[NH+]CCCN3C(=O)N2CCC

Canonical_SMILES CCCn1c(=O)n2CCC[NH]=c2c2c1nc[nH]2

InChI 1/C11H15N5O/c1-2-5-15-10-8(13-7-14-10)9-12-4-3-6-16(9)11(15)17/h7H,2-6H2,1H3,(H,13,14)/p+1/fC11H16N5O/h12-13H/q+1

InChI_3D 1S/C11H16N5O/c1-2-5-15-10-8(13-7-14-10)9-12-4-3-6-16(9)11(15)17/h7,12H,2-6H2,1H3,(H,13,14)

AuxInfo 1/1/N:9,10,6,7,11,8,1,2,4,3,5,13,14,12,15,16,17/F:m/rA:33nCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;;s9;s10;d1s3;d4s7;s1s2;s3s5s11;s4s5s8;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s13;/rC:3.817,2.5999,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6038,-.4989,0;;0,1.0056,0;.8679,-.4978,0;6.0734,-1.4969,0;5.2072,-.9972,0;4.341,-.4975,0;4.224,1.6775,0;.8679,1.5134,0;2.814,2.4976,0;3.4748,.0022,0;1.7371,0,0;2.6037,-1.4989,0;4.0684,3.0321,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8813,0;.5468,-.8811,0;6.3232,-1.0638,0;5.8235,-1.93,0;6.5065,-1.7468,0;4.9573,-1.4303,0;5.457,-.5641,0;4.0911,-.9306,0;4.5908,-.0644,0;2.4806,2.8702,0;.8679,2.0134,0;

Duplicates CHEMBL111071_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p7_t0.sdf

Formula	C₁₁H₁₆N₅O
MW	234.28
InChIKey	LIBCKYBPWNCEOY-UGGYVOCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
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	0.24
logP	-0.1097
PSA	79.46
MR	68.8904
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.80787
PM7_Total_Energy_ev	-2786.79082
PM7_Electronic_Energy_ev	-19274.84024
PM7_Dipole_Debye	9.81418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.915
PM7_LUMO_Energy_ev	-4.768
PM7_COSMO_Area_square_ang	252.35
PM7_COSMO_Volue_cubic_ang	272.72
PM7_Electron_Affinity_ev	4.768
PM7_Ionization_Energy_ev	12.915
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-8.8415
PM7_Electronigativity_ev	8.8415
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	9.595203418436235
OPENEYE_Name	4-propyl-1,7,8,9-tetrahydropyrimido[2,1-f]purin-10-ium-5-one
SMILES	c1nc2c([nH]1)C3=[NH+]CCCN3C(=O)N2CCC
Canonical_SMILES	CCCn1c(=O)n2CCC[NH]=c2c2c1nc[nH]2
InChI	1/C11H15N5O/c1-2-5-15-10-8(13-7-14-10)9-12-4-3-6-16(9)11(15)17/h7H,2-6H2,1H3,(H,13,14)/p+1/fC11H16N5O/h12-13H/q+1
InChI_3D	1S/C11H16N5O/c1-2-5-15-10-8(13-7-14-10)9-12-4-3-6-16(9)11(15)17/h7,12H,2-6H2,1H3,(H,13,14)
AuxInfo	1/1/N:9,10,6,7,11,8,1,2,4,3,5,13,14,12,15,16,17/F:m/rA:33nCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;;s9;s10;d1s3;d4s7;s1s2;s3s5s11;s4s5s8;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s13;/rC:3.817,2.5999,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6038,-.4989,0;;0,1.0056,0;.8679,-.4978,0;6.0734,-1.4969,0;5.2072,-.9972,0;4.341,-.4975,0;4.224,1.6775,0;.8679,1.5134,0;2.814,2.4976,0;3.4748,.0022,0;1.7371,0,0;2.6037,-1.4989,0;4.0684,3.0321,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8813,0;.5468,-.8811,0;6.3232,-1.0638,0;5.8235,-1.93,0;6.5065,-1.7468,0;4.9573,-1.4303,0;5.457,-.5641,0;4.0911,-.9306,0;4.5908,-.0644,0;2.4806,2.8702,0;.8679,2.0134,0;
Duplicates	CHEMBL111071_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111071_p7_t0.sdf