CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04944 (5281)

Formula C₉H₁₄N₄O₅

MW 258.23

InChIKey RTRQQBHATOEIAF-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -1.5428

PSA 156.85

MR 57.6727

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.89424

PM7_Total_Energy_ev -3515.04064

PM7_Electronic_Energy_ev -22613.27239

PM7_Dipole_Debye 6.33483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 254.51

PM7_COSMO_Volue_cubic_ang 280.08

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 9.075

PM7_Global_Hardness_ev 4.5375

PM7_Global_Softness_ev 0.22038567493112948

PM7_Chemical_Potential_ev -4.2295

PM7_Electronigativity_ev 4.2295

PM7_Back_Donation_Energy_ev -1.134375

PM7_Electrophilicity_ev 1.9712033333333334

OPENEYE_Name 5-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazole-4-carboxamide

SMILES c1nc(c(n1C2C(C(C(O2)CO)O)O)N)C(=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1N)C(=O)N

InChI 1/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/f/h11H2

InChI_3D 1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:9,1,7,2,5,6,3,4,8,12,13,10,11,18,16,17,14,15/F:m/rA:32cCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s2;s1s3s8;s3;s4;d4;s7s8;s5;s6;s9;s1;s5;s6;s7;s8;s9;s9;s12;s12;s13;s13;s16;s17;s18;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;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;-.1833,-1.7223,0;-1.5832,-.7024,0;1.4985,2.4398,0;.1257,5.4393,0;-1.3731,2.9798,0;4.2869,1.9907,0;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;.3139,-1.7752,0;-.4778,-2.1264,0;.3283,5.8964,0;-1.745,3.314,0;4.7189,2.2424,0;

Duplicates DB04944

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04944.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04944.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04944.sdf

Formula	C₉H₁₄N₄O₅
MW	258.23
InChIKey	RTRQQBHATOEIAF-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-1.5428
PSA	156.85
MR	57.6727
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.89424
PM7_Total_Energy_ev	-3515.04064
PM7_Electronic_Energy_ev	-22613.27239
PM7_Dipole_Debye	6.33483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	254.51
PM7_COSMO_Volue_cubic_ang	280.08
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	9.075
PM7_Global_Hardness_ev	4.5375
PM7_Global_Softness_ev	0.22038567493112948
PM7_Chemical_Potential_ev	-4.2295
PM7_Electronigativity_ev	4.2295
PM7_Back_Donation_Energy_ev	-1.134375
PM7_Electrophilicity_ev	1.9712033333333334
OPENEYE_Name	5-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazole-4-carboxamide
SMILES	c1nc(c(n1C2C(C(C(O2)CO)O)O)N)C(=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1N)C(=O)N
InChI	1/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/f/h11H2
InChI_3D	1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:9,1,7,2,5,6,3,4,8,12,13,10,11,18,16,17,14,15/F:m/rA:32cCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s2;s1s3s8;s3;s4;d4;s7s8;s5;s6;s9;s1;s5;s6;s7;s8;s9;s9;s12;s12;s13;s13;s16;s17;s18;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;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;-.1833,-1.7223,0;-1.5832,-.7024,0;1.4985,2.4398,0;.1257,5.4393,0;-1.3731,2.9798,0;4.2869,1.9907,0;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;.3139,-1.7752,0;-.4778,-2.1264,0;.3283,5.8964,0;-1.745,3.314,0;4.7189,2.2424,0;
Duplicates	DB04944
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04944.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04944.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04944.sdf