CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9976 (4578)

Formula C₁₀H₁₆N₄O₇

MW 304.26

InChIKey KGNGTSCIQCLKEH-SQHIMJRUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.66

logP -2.7246

PSA 197.17

MR 67.8117

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.18973

PM7_Total_Energy_ev -4255.83091

PM7_Electronic_Energy_ev -29700.5743

PM7_Dipole_Debye 4.68622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 283.41

PM7_COSMO_Volue_cubic_ang 318.52

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.3383669481654046

OPENEYE_Name 2,4-diamino-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1~{H}-pyrimidin-6-one

SMILES c1(c(nc([nH]c1=O)N)N)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(N)nc([nH]c2=O)N)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/f/h14H,11-12H2

InChI_3D 1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1

AuxInfo 1/1/N:10,8,6,5,7,1,2,3,9,4,13,14,11,12,20,18,17,19,15,16,21/F:m/rA:37cCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8;s2d4;s3s4;s2;s4;d3;s8s9;s5;s6;s7;s10;s1s9;s5;s6;s7;s8;s9;s10;s10;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-4.01,.2194,0;-4.3571,-.7185,0;-3.0252,.3934,0;-3.713,-1.4901,0;-2.381,-.3783,0;-3.1251,-3.1384,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8675,1.5026,0;-2.7217,-1.324,0;-4.0072,1.9694,0;-5.8687,.1633,0;-2.1584,.892,0;-2.7892,-4.0803,0;-1.5143,-.8771,0;-4.5021,.3079,0;-4.6799,-1.1004,0;-3.1959,.8633,0;-4.1471,-1.7382,0;-2.0594,.0045,0;-3.5961,-3.3064,0;-2.6542,-2.9705,0;.8674,2.0126,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.6037,2.0026,0;3.0346,1.2513,0;-4.4398,2.2201,0;-6.3029,-.0847,0;-2.1576,1.392,0;-3.1131,-4.4613,0;

Duplicates ChEBI9976

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9976.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9976.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9976.sdf

Formula	C₁₀H₁₆N₄O₇
MW	304.26
InChIKey	KGNGTSCIQCLKEH-SQHIMJRUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.66
logP	-2.7246
PSA	197.17
MR	67.8117
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.18973
PM7_Total_Energy_ev	-4255.83091
PM7_Electronic_Energy_ev	-29700.5743
PM7_Dipole_Debye	4.68622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	283.41
PM7_COSMO_Volue_cubic_ang	318.52
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.3383669481654046
OPENEYE_Name	2,4-diamino-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1~{H}-pyrimidin-6-one
SMILES	c1(c(nc([nH]c1=O)N)N)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(N)nc([nH]c2=O)N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/f/h14H,11-12H2
InChI_3D	1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1
AuxInfo	1/1/N:10,8,6,5,7,1,2,3,9,4,13,14,11,12,20,18,17,19,15,16,21/F:m/rA:37cCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8;s2d4;s3s4;s2;s4;d3;s8s9;s5;s6;s7;s10;s1s9;s5;s6;s7;s8;s9;s10;s10;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-4.01,.2194,0;-4.3571,-.7185,0;-3.0252,.3934,0;-3.713,-1.4901,0;-2.381,-.3783,0;-3.1251,-3.1384,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8675,1.5026,0;-2.7217,-1.324,0;-4.0072,1.9694,0;-5.8687,.1633,0;-2.1584,.892,0;-2.7892,-4.0803,0;-1.5143,-.8771,0;-4.5021,.3079,0;-4.6799,-1.1004,0;-3.1959,.8633,0;-4.1471,-1.7382,0;-2.0594,.0045,0;-3.5961,-3.3064,0;-2.6542,-2.9705,0;.8674,2.0126,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.6037,2.0026,0;3.0346,1.2513,0;-4.4398,2.2201,0;-6.3029,-.0847,0;-2.1576,1.392,0;-3.1131,-4.4613,0;
Duplicates	ChEBI9976
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9976.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9976.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9976.sdf