CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28643_t1 (8321)

Formula C₆H₉N₅O₂

MW 183.17

InChIKey CGWDNAFNQOBSCK-NSLTUWIUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP 0.3252

PSA 118.1

MR 48.4625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.60225

PM7_Total_Energy_ev -2379.99774

PM7_Electronic_Energy_ev -12878.2005

PM7_Dipole_Debye 8.45729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.214

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 191.61

PM7_COSMO_Volue_cubic_ang 196.2

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 8.214

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 2.4450470770822554

OPENEYE_Name ~{N}-(2,4-diamino-6-oxo-1~{H}-pyrimidin-5-yl)-~{N}-methyl-formamide

SMILES c1(c(nc([nH]c1=O)N)N)N(C=O)C

Canonical_SMILES O=CN(c1c(N)nc([nH]c1=O)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/h10H,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;s3s4;s2;s4;s1s5s6;d5;d3;s5;s6;s6;s6;s8;s9;s9;s10;s10;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-2.381,-.3783,0;-1.513,-1.8771,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.5143,-.8771,0;-2.3824,.6217,0;-.8675,1.5026,0;-2.8137,-.6289,0;-2.0129,-1.8778,0;-1.013,-1.8764,0;-1.5123,-2.3771,0;.8674,2.0126,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.6037,2.0026,0;3.0346,1.2513,0;

Duplicates ChEBI28643_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t1.sdf

Formula	C₆H₉N₅O₂
MW	183.17
InChIKey	CGWDNAFNQOBSCK-NSLTUWIUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	0.3252
PSA	118.1
MR	48.4625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.60225
PM7_Total_Energy_ev	-2379.99774
PM7_Electronic_Energy_ev	-12878.2005
PM7_Dipole_Debye	8.45729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.214
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	191.61
PM7_COSMO_Volue_cubic_ang	196.2
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	8.214
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	2.4450470770822554
OPENEYE_Name	~{N}-(2,4-diamino-6-oxo-1~{H}-pyrimidin-5-yl)-~{N}-methyl-formamide
SMILES	c1(c(nc([nH]c1=O)N)N)N(C=O)C
Canonical_SMILES	O=CN(c1c(N)nc([nH]c1=O)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/h10H,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;s3s4;s2;s4;s1s5s6;d5;d3;s5;s6;s6;s6;s8;s9;s9;s10;s10;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-2.381,-.3783,0;-1.513,-1.8771,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.5143,-.8771,0;-2.3824,.6217,0;-.8675,1.5026,0;-2.8137,-.6289,0;-2.0129,-1.8778,0;-1.013,-1.8764,0;-1.5123,-2.3771,0;.8674,2.0126,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.6037,2.0026,0;3.0346,1.2513,0;
Duplicates	ChEBI28643_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28643_t1.sdf