CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29145_s0_p0_t0 (8602)

Formula C₅H₇N₅O₂

MW 169.14

InChIKey GIMRVVLNBSNCLO-ZKALUANQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.63

logP -1.3883

PSA 122.93

MR 47.0625

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.42944

PM7_Total_Energy_ev -2230.02815

PM7_Electronic_Energy_ev -11280.70905

PM7_Dipole_Debye 3.85506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 178.06

PM7_COSMO_Volue_cubic_ang 176.93

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -5.3915

PM7_Electronigativity_ev 5.3915

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 3.212318736877003

OPENEYE_Name ~{N}-[(5~{S})-2,4-diamino-6-oxo-5~{H}-pyrimidin-5-yl]formamide

SMILES C1(=NC(=NC(=O)C1NC=O)N)N

Canonical_SMILES O=CN[C@H]1C(=NC(=NC1=O)N)N

InChI 1/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)/f/h8H,6-7H2

InChI_3D 1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)/t2-/m0/s1

AuxInfo 1/1/N:4,5,1,2,3,8,9,10,6,7,12,11/F:m/rA:19cCCCCCNNNNNOOHHHHHHH/rB:;;;s1s2;d1s3;s2d3;s1;s3;s4s5;d2;d4;s4;s5;s8;s8;s9;s9;s10;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.58,-1.821,0;;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;3.2529,1.8757,0;-.5955,-1.6456,0;.8674,-1.4976,0;-2.2242,-1.0562,0;-1.7501,-2.2912,0;-.4925,.0864,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.2543,2.3757,0;3.6852,1.6245,0;-.2734,-2.028,0;

Duplicates ChEBI29145_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t0.sdf

Formula	C₅H₇N₅O₂
MW	169.14
InChIKey	GIMRVVLNBSNCLO-ZKALUANQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.63
logP	-1.3883
PSA	122.93
MR	47.0625
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.42944
PM7_Total_Energy_ev	-2230.02815
PM7_Electronic_Energy_ev	-11280.70905
PM7_Dipole_Debye	3.85506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	178.06
PM7_COSMO_Volue_cubic_ang	176.93
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-5.3915
PM7_Electronigativity_ev	5.3915
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	3.212318736877003
OPENEYE_Name	~{N}-[(5~{S})-2,4-diamino-6-oxo-5~{H}-pyrimidin-5-yl]formamide
SMILES	C1(=NC(=NC(=O)C1NC=O)N)N
Canonical_SMILES	O=CN[C@H]1C(=NC(=NC1=O)N)N
InChI	1/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)/f/h8H,6-7H2
InChI_3D	1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)/t2-/m0/s1
AuxInfo	1/1/N:4,5,1,2,3,8,9,10,6,7,12,11/F:m/rA:19cCCCCCNNNNNOOHHHHHHH/rB:;;;s1s2;d1s3;s2d3;s1;s3;s4s5;d2;d4;s4;s5;s8;s8;s9;s9;s10;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.58,-1.821,0;;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;3.2529,1.8757,0;-.5955,-1.6456,0;.8674,-1.4976,0;-2.2242,-1.0562,0;-1.7501,-2.2912,0;-.4925,.0864,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.2543,2.3757,0;3.6852,1.6245,0;-.2734,-2.028,0;
Duplicates	ChEBI29145_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t0.sdf