CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12617 (10390)

Formula C₉H₁₃N₃O₆

MW 259.22

InChIKey HZQDCMWJEBCWBR-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP -2.0006

PSA 151.06

MR 55.2913

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.49647

PM7_Total_Energy_ev -3610.57092

PM7_Electronic_Energy_ev -22787.20382

PM7_Dipole_Debye 5.25097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 250.9

PM7_COSMO_Volue_cubic_ang 273.79

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 9.571

PM7_Global_Hardness_ev 4.7855

PM7_Global_Softness_ev 0.20896458050360464

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.196375

PM7_Electrophilicity_ev 2.451101478424407

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

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

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1O)C(=O)N

InChI 1/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/f/h10H2

InChI_3D 1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:9,1,7,2,5,6,4,3,8,12,10,11,18,16,17,13,15,14/F:m/rA:31cCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s2;s1s3s8;s4;d4;s7s8;s3;s5;s6;s9;s1;s5;s6;s7;s8;s9;s9;s12;s12;s15;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;-.1833,-1.7223,0;-1.5832,-.7024,0;1.4985,2.4398,0;-1.2577,1.2606,0;.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;.3139,-1.7752,0;-.4778,-2.1264,0;-1.6291,.9258,0;.3283,5.8964,0;-1.745,3.314,0;4.7189,2.2424,0;

Duplicates DB12617

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12617.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12617.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12617.sdf

Formula	C₉H₁₃N₃O₆
MW	259.22
InChIKey	HZQDCMWJEBCWBR-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	-2.0006
PSA	151.06
MR	55.2913
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.49647
PM7_Total_Energy_ev	-3610.57092
PM7_Electronic_Energy_ev	-22787.20382
PM7_Dipole_Debye	5.25097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	250.9
PM7_COSMO_Volue_cubic_ang	273.79
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	9.571
PM7_Global_Hardness_ev	4.7855
PM7_Global_Softness_ev	0.20896458050360464
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.196375
PM7_Electrophilicity_ev	2.451101478424407
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-hydroxy-imidazole-4-carboxamide
SMILES	c1nc(c(n1C2C(C(C(O2)CO)O)O)O)C(=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1O)C(=O)N
InChI	1/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/f/h10H2
InChI_3D	1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:9,1,7,2,5,6,4,3,8,12,10,11,18,16,17,13,15,14/F:m/rA:31cCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s2;s1s3s8;s4;d4;s7s8;s3;s5;s6;s9;s1;s5;s6;s7;s8;s9;s9;s12;s12;s15;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;-.1833,-1.7223,0;-1.5832,-.7024,0;1.4985,2.4398,0;-1.2577,1.2606,0;.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;.3139,-1.7752,0;-.4778,-2.1264,0;-1.6291,.9258,0;.3283,5.8964,0;-1.745,3.314,0;4.7189,2.2424,0;
Duplicates	DB12617
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12617.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12617.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12617.sdf