CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111486_p0 (12519)

Formula C₁₃H₁₉N₅O

MW 261.33

InChIKey BVCHDQCZVNRHRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 0.1694

PSA 57.11

MR 77.636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.76928

PM7_Total_Energy_ev -3079.12334

PM7_Electronic_Energy_ev -22622.84937

PM7_Dipole_Debye 3.4041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 288.92

PM7_COSMO_Volue_cubic_ang 318.92

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 2.3295528961225465

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

SMILES c1nc2c(n1CCC)C3=NCCN3C(=O)N2CCC

Canonical_SMILES CCCn1cnc2c1c1=NCCn1c(=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

InChI_3D 1S/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

AuxInfo 1/0/N:8,9,10,11,6,12,13,7,1,2,4,3,5,15,14,16,17,18,19/rA:38nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL111486_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p0.sdf

Formula	C₁₃H₁₉N₅O
MW	261.33
InChIKey	BVCHDQCZVNRHRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	0.1694
PSA	57.11
MR	77.636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.76928
PM7_Total_Energy_ev	-3079.12334
PM7_Electronic_Energy_ev	-22622.84937
PM7_Dipole_Debye	3.4041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	288.92
PM7_COSMO_Volue_cubic_ang	318.92
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	2.3295528961225465
OPENEYE_Name	1,4-dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
SMILES	c1nc2c(n1CCC)C3=NCCN3C(=O)N2CCC
Canonical_SMILES	CCCn1cnc2c1c1=NCCn1c(=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
InChI_3D	1S/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
AuxInfo	1/0/N:8,9,10,11,6,12,13,7,1,2,4,3,5,15,14,16,17,18,19/rA:38nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL111486_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111486_p0.sdf