CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI479072_t0 (108749)

Formula C₅H₅N₅

MW 135.13

InChIKey MWBWWFOAEOYUST-KYDDBTJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.5163

PSA 80.48

MR 36.0881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.33633

PM7_Total_Energy_ev -1611.57249

PM7_Electronic_Energy_ev -7607.25554

PM7_Dipole_Debye 3.17573

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 153.34

PM7_COSMO_Volue_cubic_ang 145.56

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.9372452649244787

OPENEYE_Name 9~{H}-purin-2-amine

SMILES c1c2c(nc(n1)N)[nH]cn2

Canonical_SMILES Nc1nc2[nH]cnc2cn1

InChI 1/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)/f/h9H,6H2

InChI_3D 1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,10,6,7,9,8/F:m/rA:15nCCCCCNNNNNHHHHH/rB:;d1;s3;;s1d5;d2s3;d4s5;s2s4;s5;s1;s2;s9;s10;s10;/rC:;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,.5,0;2.9178,-1.0115,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates ChEBI479072_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000479000-0000479249/ChEBI479072_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000479000-0000479249/ChEBI479072_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000479000-0000479249/ChEBI479072_t0.sdf

Formula	C₅H₅N₅
MW	135.13
InChIKey	MWBWWFOAEOYUST-KYDDBTJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.5163
PSA	80.48
MR	36.0881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.33633
PM7_Total_Energy_ev	-1611.57249
PM7_Electronic_Energy_ev	-7607.25554
PM7_Dipole_Debye	3.17573
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	153.34
PM7_COSMO_Volue_cubic_ang	145.56
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.9372452649244787
OPENEYE_Name	9~{H}-purin-2-amine
SMILES	c1c2c(nc(n1)N)[nH]cn2
Canonical_SMILES	Nc1nc2[nH]cnc2cn1
InChI	1/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)/f/h9H,6H2
InChI_3D	1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,10,6,7,9,8/F:m/rA:15nCCCCCNNNNNHHHHH/rB:;d1;s3;;s1d5;d2s3;d4s5;s2s4;s5;s1;s2;s9;s10;s10;/rC:;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,.5,0;2.9178,-1.0115,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	ChEBI479072_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000479000-0000479249/ChEBI479072_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000479000-0000479249/ChEBI479072_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000479000-0000479249/ChEBI479072_t0.sdf