CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109574 (10294)

Formula C₁₃H₁₇N₅O

MW 259.31

InChIKey OKVRUQNCBZQIQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.6657

PSA 57.12

MR 74.495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.03772

PM7_Total_Energy_ev -3051.79354

PM7_Electronic_Energy_ev -22106.47649

PM7_Dipole_Debye 3.19287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 279.07

PM7_COSMO_Volue_cubic_ang 311.17

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.5062134116937913

OPENEYE_Name 1,4-dipropylimidazo[2,1-f]purin-5-one

SMILES c1cn2c(n1)c3c(ncn3CCC)n(c2=O)CCC

Canonical_SMILES CCCn1cnc2c1c1nccn1c(=O)n2CCC

InChI 1/C13H17N5O/c1-3-6-16-9-15-12-10(16)11-14-5-8-18(11)13(19)17(12)7-4-2/h5,8-9H,3-4,6-7H2,1-2H3

InChI_3D 1S/C13H17N5O/c1-3-6-16-9-15-12-10(16)11-14-5-8-18(11)13(19)17(12)7-4-2/h5,8-9H,3-4,6-7H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,1,12,13,2,3,4,6,5,7,14,15,17,18,16,19/rA:36nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;;;s8;s9;s10;s11;s1d6;d3s5;s2s6s7;s3s4s12;s5s7s13;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;.0999,.9951,0;4.1854,-.0047,0;2.5895,.3345,0;3.0937,1.2078,0;1.5812,.3442,0;1.584,2.0818,0;2.6402,-3.3492,0;4.4718,5.3268,0;2.8481,-2.3711,0;3.9706,4.4615,0;3.0561,-1.3929,0;3.4694,3.5961,0;.9156,-.4022,0;4.0799,.9981,0;1.077,1.2078,0;3.2641,-.4148,0;2.5923,2.0818,0;1.0849,2.9483,0;-.4318,-.2521,0;-.2733,1.3279,0;4.6184,-.2547,0;3.1292,-3.4532,0;2.1511,-3.2452,0;2.5362,-3.8383,0;4.0391,5.5774,0;4.9044,5.0762,0;4.7224,5.7595,0;2.3591,-2.2671,0;3.3372,-2.4751,0;4.4032,4.2109,0;3.5379,4.7121,0;2.5671,-1.2889,0;3.5452,-1.4969,0;3.9021,3.3455,0;3.0367,3.8467,0;

Duplicates CHEMBL109574

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109574.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109574.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109574.sdf

Formula	C₁₃H₁₇N₅O
MW	259.31
InChIKey	OKVRUQNCBZQIQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.6657
PSA	57.12
MR	74.495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.03772
PM7_Total_Energy_ev	-3051.79354
PM7_Electronic_Energy_ev	-22106.47649
PM7_Dipole_Debye	3.19287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	279.07
PM7_COSMO_Volue_cubic_ang	311.17
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.5062134116937913
OPENEYE_Name	1,4-dipropylimidazo[2,1-f]purin-5-one
SMILES	c1cn2c(n1)c3c(ncn3CCC)n(c2=O)CCC
Canonical_SMILES	CCCn1cnc2c1c1nccn1c(=O)n2CCC
InChI	1/C13H17N5O/c1-3-6-16-9-15-12-10(16)11-14-5-8-18(11)13(19)17(12)7-4-2/h5,8-9H,3-4,6-7H2,1-2H3
InChI_3D	1S/C13H17N5O/c1-3-6-16-9-15-12-10(16)11-14-5-8-18(11)13(19)17(12)7-4-2/h5,8-9H,3-4,6-7H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,1,12,13,2,3,4,6,5,7,14,15,17,18,16,19/rA:36nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;;;s8;s9;s10;s11;s1d6;d3s5;s2s6s7;s3s4s12;s5s7s13;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;.0999,.9951,0;4.1854,-.0047,0;2.5895,.3345,0;3.0937,1.2078,0;1.5812,.3442,0;1.584,2.0818,0;2.6402,-3.3492,0;4.4718,5.3268,0;2.8481,-2.3711,0;3.9706,4.4615,0;3.0561,-1.3929,0;3.4694,3.5961,0;.9156,-.4022,0;4.0799,.9981,0;1.077,1.2078,0;3.2641,-.4148,0;2.5923,2.0818,0;1.0849,2.9483,0;-.4318,-.2521,0;-.2733,1.3279,0;4.6184,-.2547,0;3.1292,-3.4532,0;2.1511,-3.2452,0;2.5362,-3.8383,0;4.0391,5.5774,0;4.9044,5.0762,0;4.7224,5.7595,0;2.3591,-2.2671,0;3.3372,-2.4751,0;4.4032,4.2109,0;3.5379,4.7121,0;2.5671,-1.2889,0;3.5452,-1.4969,0;3.9021,3.3455,0;3.0367,3.8467,0;
Duplicates	CHEMBL109574
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109574.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109574.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109574.sdf