CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28643_t0 (8320)

Formula C₆H₉N₅O₂

MW 183.17

InChIKey CGWDNAFNQOBSCK-MRDNKZBJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP 0.7375

PSA 118.36

MR 47.6598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.46141

PM7_Total_Energy_ev -2379.86069

PM7_Electronic_Energy_ev -12858.15274

PM7_Dipole_Debye 5.37707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 195.57

PM7_COSMO_Volue_cubic_ang 198.11

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.5891897857406723

OPENEYE_Name ~{N}-(2,4-diamino-6-hydroxy-pyrimidin-5-yl)-~{N}-methyl-formamide

SMILES c1(c(nc(nc1O)N)N)N(C=O)C

Canonical_SMILES O=CN(c1c(N)nc(nc1O)N)C

InChI 1/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)/f/h13H,7-8H2

InChI_3D 1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)

AuxInfo 1/1/N:6,5,1,2,3,4,9,10,7,8,11,12,13/F:m/rA:22nCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s2;s4;s1s5s6;d5;s3;s5;s6;s6;s6;s9;s9;s10;s10;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.513,-1.8771,0;-2.381,-.3783,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;3.2529,1.8757,0;-1.5143,-.8771,0;-.6462,-2.3759,0;.8674,-1.4976,0;-1.9456,-2.1277,0;-2.6305,-.8117,0;-2.8144,-.1289,0;-2.1316,.0551,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.2543,2.3757,0;3.6852,1.6245,0;1.3004,-1.7476,0;

Duplicates ChEBI28643_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t0.sdf

Formula	C₆H₉N₅O₂
MW	183.17
InChIKey	CGWDNAFNQOBSCK-MRDNKZBJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	0.7375
PSA	118.36
MR	47.6598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.46141
PM7_Total_Energy_ev	-2379.86069
PM7_Electronic_Energy_ev	-12858.15274
PM7_Dipole_Debye	5.37707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	195.57
PM7_COSMO_Volue_cubic_ang	198.11
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.5891897857406723
OPENEYE_Name	~{N}-(2,4-diamino-6-hydroxy-pyrimidin-5-yl)-~{N}-methyl-formamide
SMILES	c1(c(nc(nc1O)N)N)N(C=O)C
Canonical_SMILES	O=CN(c1c(N)nc(nc1O)N)C
InChI	1/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)/f/h13H,7-8H2
InChI_3D	1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)
AuxInfo	1/1/N:6,5,1,2,3,4,9,10,7,8,11,12,13/F:m/rA:22nCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s2;s4;s1s5s6;d5;s3;s5;s6;s6;s6;s9;s9;s10;s10;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.513,-1.8771,0;-2.381,-.3783,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;3.2529,1.8757,0;-1.5143,-.8771,0;-.6462,-2.3759,0;.8674,-1.4976,0;-1.9456,-2.1277,0;-2.6305,-.8117,0;-2.8144,-.1289,0;-2.1316,.0551,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.2543,2.3757,0;3.6852,1.6245,0;1.3004,-1.7476,0;
Duplicates	ChEBI28643_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t0.sdf