CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29146 (8604)

Formula C₇H₅N₅

MW 159.15

InChIKey OGVOXGPIHFKUGM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 3

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.6056

PSA 58.87

MR 42.6387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.96311

PM7_Total_Energy_ev -1856.14847

PM7_Electronic_Energy_ev -9682.07009

PM7_Dipole_Debye 3.01944

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 171.06

PM7_COSMO_Volue_cubic_ang 169.34

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 3.0955221467549054

OPENEYE_Name 1~{H}-imidazo[2,1-f]purine

SMILES c1cn2c(n1)c3c(nc[nH]3)nc2

Canonical_SMILES c1nc2c([nH]1)c1nccn1cn2

InChI 1/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)/f/h9H

InChI_3D 1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,11,9,10,12/F:m/rA:17nCCCCCCCNNNNNHHHHH/rB:d1;;;d4;s4;;s1d6;d3s5;s5d7;s3s4;s2s6s7;s1;s2;s3;s7;s11;/rC:;-.1055,1.0028,0;-4.1854,.0047,0;-2.6042,.3489,0;-3.1084,1.2125,0;-1.5959,.3392,0;-1.5931,2.0865,0;-.9213,-.4101,0;-4.0855,.9998,0;-2.6014,2.0865,0;-3.2698,-.3975,0;-1.0917,1.2125,0;.433,-.25,0;.2661,1.3374,0;-4.6172,-.2474,0;-1.3425,2.5192,0;-3.1635,-.8861,0;

Duplicates ChEBI29146;ChEBI42173_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29146.sdf

Formula	C₇H₅N₅
MW	159.15
InChIKey	OGVOXGPIHFKUGM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	3
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.6056
PSA	58.87
MR	42.6387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.96311
PM7_Total_Energy_ev	-1856.14847
PM7_Electronic_Energy_ev	-9682.07009
PM7_Dipole_Debye	3.01944
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	171.06
PM7_COSMO_Volue_cubic_ang	169.34
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	3.0955221467549054
OPENEYE_Name	1~{H}-imidazo[2,1-f]purine
SMILES	c1cn2c(n1)c3c(nc[nH]3)nc2
Canonical_SMILES	c1nc2c([nH]1)c1nccn1cn2
InChI	1/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)/f/h9H
InChI_3D	1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,11,9,10,12/F:m/rA:17nCCCCCCCNNNNNHHHHH/rB:d1;;;d4;s4;;s1d6;d3s5;s5d7;s3s4;s2s6s7;s1;s2;s3;s7;s11;/rC:;-.1055,1.0028,0;-4.1854,.0047,0;-2.6042,.3489,0;-3.1084,1.2125,0;-1.5959,.3392,0;-1.5931,2.0865,0;-.9213,-.4101,0;-4.0855,.9998,0;-2.6014,2.0865,0;-3.2698,-.3975,0;-1.0917,1.2125,0;.433,-.25,0;.2661,1.3374,0;-4.6172,-.2474,0;-1.3425,2.5192,0;-3.1635,-.8861,0;
Duplicates	ChEBI29146;ChEBI42173_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29146.sdf