CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111466_p0_t0 (12493)

Formula C₁₀H₁₃N₅O

MW 219.25

InChIKey WXRBXWOIJFGGCJ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP -0.714

PSA 67.97

MR 63.1207

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.33694

PM7_Total_Energy_ev -2629.31861

PM7_Electronic_Energy_ev -17030.55934

PM7_Dipole_Debye 2.30454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 236.93

PM7_COSMO_Volue_cubic_ang 251.62

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.5223360317839645

OPENEYE_Name 4-propyl-7,8-dihydro-1~{H}-imidazo[2,1-f]purin-5-one

SMILES c1nc2c([nH]1)C3=NCCN3C(=O)N2CCC

Canonical_SMILES CCCn1c(=O)n2CCN=c2c2c1nc[nH]2

InChI 1/C10H13N5O/c1-2-4-14-9-7(12-6-13-9)8-11-3-5-15(8)10(14)16/h6H,2-5H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H13N5O/c1-2-4-14-9-7(12-6-13-9)8-11-3-5-15(8)10(14)16/h6H,2-5H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,9,6,10,7,1,2,4,3,5,12,13,11,14,15,16/F:m/rA:29nCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s9;d1s3;d4s6;s1s2;s3s5s10;s4s5s7;d5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s13;/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;.0867,4.6814,0;.5858,3.8149,0;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;-.3466,4.4319,0;.5199,4.931,0;-.1629,5.1147,0;1.019,4.0644,0;.1525,3.5653,0;1.5182,3.1979,0;.6516,2.6988,0;1.0219,-.8908,0;

Duplicates CHEMBL111466_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p0_t0.sdf

Formula	C₁₀H₁₃N₅O
MW	219.25
InChIKey	WXRBXWOIJFGGCJ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	-0.714
PSA	67.97
MR	63.1207
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.33694
PM7_Total_Energy_ev	-2629.31861
PM7_Electronic_Energy_ev	-17030.55934
PM7_Dipole_Debye	2.30454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	236.93
PM7_COSMO_Volue_cubic_ang	251.62
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.5223360317839645
OPENEYE_Name	4-propyl-7,8-dihydro-1~{H}-imidazo[2,1-f]purin-5-one
SMILES	c1nc2c([nH]1)C3=NCCN3C(=O)N2CCC
Canonical_SMILES	CCCn1c(=O)n2CCN=c2c2c1nc[nH]2
InChI	1/C10H13N5O/c1-2-4-14-9-7(12-6-13-9)8-11-3-5-15(8)10(14)16/h6H,2-5H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H13N5O/c1-2-4-14-9-7(12-6-13-9)8-11-3-5-15(8)10(14)16/h6H,2-5H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,9,6,10,7,1,2,4,3,5,12,13,11,14,15,16/F:m/rA:29nCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;s9;d1s3;d4s6;s1s2;s3s5s10;s4s5s7;d5;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s13;/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;.0867,4.6814,0;.5858,3.8149,0;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;-.3466,4.4319,0;.5199,4.931,0;-.1629,5.1147,0;1.019,4.0644,0;.1525,3.5653,0;1.5182,3.1979,0;.6516,2.6988,0;1.0219,-.8908,0;
Duplicates	CHEMBL111466_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111466_p0_t0.sdf