CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04568 (4873)

Formula C₈H₁₃N₃O₄

MW 215.21

InChIKey NKYAAYKKNSYIIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP -1.342

PSA 113.76

MR 49.5778

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.24269

PM7_Total_Energy_ev -2896.41612

PM7_Electronic_Energy_ev -17571.44097

PM7_Dipole_Debye 5.44665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev 0.697

PM7_COSMO_Area_square_ang 221.04

PM7_COSMO_Volue_cubic_ang 241.5

PM7_Electron_Affinity_ev -0.697

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -3.8475

PM7_Electronigativity_ev 3.8475

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 1.6287002145450544

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1c(n(cn1)C2C(C(C(O2)CO)O)O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cncc1N

InChI 1/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2

InChI_3D 1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7-,8-/m1/s1

AuxInfo 1/0/N:1,8,2,6,3,4,5,7,11,9,10,15,13,14,12/rA:28cCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;d1;;s4;s4;s5;s6;s1d2;s2s3s7;s3;s6s7;s4;s5;s8;s1;s2;s4;s5;s6;s7;s8;s8;s11;s11;s13;s14;s15;/rC:;1.3131,.9519,0;-.3065,.9519,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;3.4189,2.4872,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;1.4985,2.4398,0;.1257,5.4393,0;-1.3731,2.9798,0;4.2869,1.9907,0;-.2944,-.4041,0;1.7888,1.1058,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;3.6672,2.9212,0;3.1706,2.0532,0;-1.6291,.9258,0;-1.3618,1.7496,0;.3283,5.8964,0;-1.745,3.314,0;4.7189,2.2424,0;

Duplicates DB04568

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04568.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04568.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04568.sdf

Formula	C₈H₁₃N₃O₄
MW	215.21
InChIKey	NKYAAYKKNSYIIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	-1.342
PSA	113.76
MR	49.5778
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.24269
PM7_Total_Energy_ev	-2896.41612
PM7_Electronic_Energy_ev	-17571.44097
PM7_Dipole_Debye	5.44665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	0.697
PM7_COSMO_Area_square_ang	221.04
PM7_COSMO_Volue_cubic_ang	241.5
PM7_Electron_Affinity_ev	-0.697
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-3.8475
PM7_Electronigativity_ev	3.8475
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	1.6287002145450544
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1c(n(cn1)C2C(C(C(O2)CO)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cncc1N
InChI	1/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2
InChI_3D	1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7-,8-/m1/s1
AuxInfo	1/0/N:1,8,2,6,3,4,5,7,11,9,10,15,13,14,12/rA:28cCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;d1;;s4;s4;s5;s6;s1d2;s2s3s7;s3;s6s7;s4;s5;s8;s1;s2;s4;s5;s6;s7;s8;s8;s11;s11;s13;s14;s15;/rC:;1.3131,.9519,0;-.3065,.9519,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;3.4189,2.4872,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;1.4985,2.4398,0;.1257,5.4393,0;-1.3731,2.9798,0;4.2869,1.9907,0;-.2944,-.4041,0;1.7888,1.1058,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;3.6672,2.9212,0;3.1706,2.0532,0;-1.6291,.9258,0;-1.3618,1.7496,0;.3283,5.8964,0;-1.745,3.314,0;4.7189,2.2424,0;
Duplicates	DB04568
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04568.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04568.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04568.sdf