CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192357_p0 (105995)

Formula C₁₂H₁₅N₅O

MW 245.28

InChIKey QTBYUXWWYMDZJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

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 0.91

logP 1.0431

PSA 57.12

MR 69.847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.99452

PM7_Total_Energy_ev -2901.35278

PM7_Electronic_Energy_ev -19973.31922

PM7_Dipole_Debye 7.67886

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 269.41

PM7_COSMO_Volue_cubic_ang 291.12

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 2.6328695745201123

OPENEYE_Name 7-isopropyl-1,5-dimethyl-imidazo[2,1-b]purin-4-one

SMILES c1c(nc2n1c3c(c(=O)n2C)ncn3C)C(C)C

Canonical_SMILES CC(c1cn2c(n1)n(C)c(=O)c1c2n(C)cn1)C

InChI 1/C12H15N5O/c1-7(2)8-5-17-10-9(13-6-15(10)3)11(18)16(4)12(17)14-8/h5-7H,1-4H3

InChI_3D 1S/C12H15N5O/c1-7(2)8-5-17-10-9(13-6-15(10)3)11(18)16(4)12(17)14-8/h5-7H,1-4H3

AuxInfo 1/0/N:8,9,10,11,1,2,12,4,3,5,7,6,13,14,16,17,15,18/E:(1,2)/rA:33nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;d1;d3;;s3;;;;;s4s8s9;d2s3;s4d6;s1s5s6;s2s5s10;s6s7s11;d7;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:3.2641,-.4148,0;;1.077,1.2078,0;4.1854,-.0047,0;1.5812,.3442,0;3.0937,1.2078,0;1.584,2.0818,0;6.2009,-.0137,0;5.201,-1.7457,0;1.1283,-1.3793,0;3.0935,2.9471,0;5.701,-.8797,0;.0999,.9951,0;4.0799,.9981,0;2.5895,.3345,0;.9156,-.4022,0;2.5923,2.0818,0;1.0849,2.9483,0;3.1601,-.9039,0;-.4318,-.2521,0;5.7679,.2363,0;6.634,-.2637,0;6.4509,.4194,0;5.634,-1.9957,0;4.7679,-1.4957,0;4.951,-2.1787,0;1.6169,-1.273,0;.6397,-1.4857,0;1.2346,-1.8679,0;2.6608,3.1977,0;3.5262,2.6965,0;3.3441,3.3798,0;6.134,-1.1297,0;

Duplicates ChEBI192357_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p0.sdf

Formula	C₁₂H₁₅N₅O
MW	245.28
InChIKey	QTBYUXWWYMDZJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
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	0.91
logP	1.0431
PSA	57.12
MR	69.847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.99452
PM7_Total_Energy_ev	-2901.35278
PM7_Electronic_Energy_ev	-19973.31922
PM7_Dipole_Debye	7.67886
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	269.41
PM7_COSMO_Volue_cubic_ang	291.12
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	2.6328695745201123
OPENEYE_Name	7-isopropyl-1,5-dimethyl-imidazo[2,1-b]purin-4-one
SMILES	c1c(nc2n1c3c(c(=O)n2C)ncn3C)C(C)C
Canonical_SMILES	CC(c1cn2c(n1)n(C)c(=O)c1c2n(C)cn1)C
InChI	1/C12H15N5O/c1-7(2)8-5-17-10-9(13-6-15(10)3)11(18)16(4)12(17)14-8/h5-7H,1-4H3
InChI_3D	1S/C12H15N5O/c1-7(2)8-5-17-10-9(13-6-15(10)3)11(18)16(4)12(17)14-8/h5-7H,1-4H3
AuxInfo	1/0/N:8,9,10,11,1,2,12,4,3,5,7,6,13,14,16,17,15,18/E:(1,2)/rA:33nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;d1;d3;;s3;;;;;s4s8s9;d2s3;s4d6;s1s5s6;s2s5s10;s6s7s11;d7;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:3.2641,-.4148,0;;1.077,1.2078,0;4.1854,-.0047,0;1.5812,.3442,0;3.0937,1.2078,0;1.584,2.0818,0;6.2009,-.0137,0;5.201,-1.7457,0;1.1283,-1.3793,0;3.0935,2.9471,0;5.701,-.8797,0;.0999,.9951,0;4.0799,.9981,0;2.5895,.3345,0;.9156,-.4022,0;2.5923,2.0818,0;1.0849,2.9483,0;3.1601,-.9039,0;-.4318,-.2521,0;5.7679,.2363,0;6.634,-.2637,0;6.4509,.4194,0;5.634,-1.9957,0;4.7679,-1.4957,0;4.951,-2.1787,0;1.6169,-1.273,0;.6397,-1.4857,0;1.2346,-1.8679,0;2.6608,3.1977,0;3.5262,2.6965,0;3.3441,3.3798,0;6.134,-1.1297,0;
Duplicates	ChEBI192357_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p0.sdf