CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00173 (91)

Formula C₅H₅N₅

MW 135.13

InChIKey GFFGJBXGBJISGV-KOOMONESNA-N

Entry_Date 2023-09-01

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 -0.54

logP 0.5163

PSA 80.48

MR 36.0881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.53764

PM7_Total_Energy_ev -1611.34186

PM7_Electronic_Energy_ev -7662.70947

PM7_Dipole_Debye 8.16179

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 151.61

PM7_COSMO_Volue_cubic_ang 145.14

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.862738671829846

OPENEYE_Name 7~{H}-purin-6-amine

SMILES c1nc2c(c(n1)N)[nH]cn2

Canonical_SMILES Nc1ncnc2c1[nH]cn2

InChI 1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/f/h7H,6H2

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

AuxInfo 1/1/N:2,1,3,5,4,10,9,7,8,6/F:m/rA:15nCCCCCNNNNNHHHHH/rB:;;d3;s3;d1s4;s1d5;d2s4;s2s3;s5;s1;s2;s9;s10;s10;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB00173

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00173.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00173.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00173.sdf

Formula	C₅H₅N₅
MW	135.13
InChIKey	GFFGJBXGBJISGV-KOOMONESNA-N
Entry_Date	2023-09-01
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	-0.54
logP	0.5163
PSA	80.48
MR	36.0881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.53764
PM7_Total_Energy_ev	-1611.34186
PM7_Electronic_Energy_ev	-7662.70947
PM7_Dipole_Debye	8.16179
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	151.61
PM7_COSMO_Volue_cubic_ang	145.14
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.862738671829846
OPENEYE_Name	7~{H}-purin-6-amine
SMILES	c1nc2c(c(n1)N)[nH]cn2
Canonical_SMILES	Nc1ncnc2c1[nH]cn2
InChI	1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/f/h7H,6H2
InChI_3D	1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
AuxInfo	1/1/N:2,1,3,5,4,10,9,7,8,6/F:m/rA:15nCCCCCNNNNNHHHHH/rB:;;d3;s3;d1s4;s1d5;d2s4;s2s3;s5;s1;s2;s9;s10;s10;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB00173
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00173.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00173.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00173.sdf