CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40235_t0 (12872)

Formula C₅H₆N₆

MW 150.14

InChIKey MSSXOMSJDRHRMC-WZTWZVOPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 0.6797

PSA 106.5

MR 40.4925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.70137

PM7_Total_Energy_ev -1811.8241

PM7_Electronic_Energy_ev -9074.71048

PM7_Dipole_Debye 0.61808

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 165.78

PM7_COSMO_Volue_cubic_ang 159.91

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.272350781067848

OPENEYE_Name 9~{H}-purine-2,6-diamine

SMILES c1nc2c([nH]1)nc(nc2N)N

Canonical_SMILES Nc1nc(N)c2c(n1)[nH]cn2

InChI 1/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)/f/h9H,6-7H2

InChI_3D 1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)

AuxInfo 1/1/N:1,2,4,3,5,10,11,6,9,8,7/F:m/rA:17nCCCCCNNNNNNHHHHHH/rB:;d2;s2;;d1s2;s3d5;d4s5;s1s3;s4;s5;s1;s9;s10;s10;s11;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates ChEBI40235_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40235_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40235_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40235_t0.sdf

Formula	C₅H₆N₆
MW	150.14
InChIKey	MSSXOMSJDRHRMC-WZTWZVOPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	0.6797
PSA	106.5
MR	40.4925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.70137
PM7_Total_Energy_ev	-1811.8241
PM7_Electronic_Energy_ev	-9074.71048
PM7_Dipole_Debye	0.61808
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	165.78
PM7_COSMO_Volue_cubic_ang	159.91
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.272350781067848
OPENEYE_Name	9~{H}-purine-2,6-diamine
SMILES	c1nc2c([nH]1)nc(nc2N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)[nH]cn2
InChI	1/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)/f/h9H,6-7H2
InChI_3D	1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)
AuxInfo	1/1/N:1,2,4,3,5,10,11,6,9,8,7/F:m/rA:17nCCCCCNNNNNNHHHHHH/rB:;d2;s2;;d1s2;s3d5;d4s5;s1s3;s4;s5;s1;s9;s10;s10;s11;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	ChEBI40235_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40235_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40235_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40235_t0.sdf