CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04385 (4698)

Formula C₁₀H₁₄N₂O₅

MW 242.23

InChIKey OGADSZTVCUXSOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

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 -2.07

logP -1.3768

PSA 117.94

MR 58.0528

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.56709

PM7_Total_Energy_ev -3265.78694

PM7_Electronic_Energy_ev -20573.69407

PM7_Dipole_Debye 6.82431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 246.33

PM7_COSMO_Volue_cubic_ang 269.89

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -4.363

PM7_Electronigativity_ev 4.363

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.150448373248983

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

SMILES c1cn(c(=O)cc1N)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(cc1=O)N

InChI 1/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2

InChI_3D 1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9-,10-/m1/s1

AuxInfo 1/0/N:1,3,2,10,4,8,5,6,7,9,12,11,17,13,15,16,14/rA:31cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s6;s6;s7;s8;s3s5s9;s4;d5;s8s9;s6;s7;s10;s1;s2;s3;s6;s7;s8;s9;s10;s10;s12;s12;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;-.6599,4.492,0;.2069,3.9904,0;-1.4019,3.8218,0;0,3.0104,0;-2.9196,2.9506,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-.9992,2.9061,0;.369,5.9076,0;1.8716,3.4505,0;-3.7869,2.4527,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.0317,4.8263,0;.4104,4.4471,0;-1.6956,4.2264,0;.4973,2.9585,0;-3.1686,3.3842,0;-2.6707,2.5169,0;.433,-1.25,0;-.433,-1.25,0;.1657,6.3644,0;2.2429,3.7853,0;-4.2193,2.7038,0;

Duplicates DB04385

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04385.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04385.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04385.sdf

Formula	C₁₀H₁₄N₂O₅
MW	242.23
InChIKey	OGADSZTVCUXSOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
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	-2.07
logP	-1.3768
PSA	117.94
MR	58.0528
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.56709
PM7_Total_Energy_ev	-3265.78694
PM7_Electronic_Energy_ev	-20573.69407
PM7_Dipole_Debye	6.82431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	246.33
PM7_COSMO_Volue_cubic_ang	269.89
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-4.363
PM7_Electronigativity_ev	4.363
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.150448373248983
OPENEYE_Name	4-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridin-2-one
SMILES	c1cn(c(=O)cc1N)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(cc1=O)N
InChI	1/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2
InChI_3D	1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9-,10-/m1/s1
AuxInfo	1/0/N:1,3,2,10,4,8,5,6,7,9,12,11,17,13,15,16,14/rA:31cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s6;s6;s7;s8;s3s5s9;s4;d5;s8s9;s6;s7;s10;s1;s2;s3;s6;s7;s8;s9;s10;s10;s12;s12;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;-.6599,4.492,0;.2069,3.9904,0;-1.4019,3.8218,0;0,3.0104,0;-2.9196,2.9506,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-.9992,2.9061,0;.369,5.9076,0;1.8716,3.4505,0;-3.7869,2.4527,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.0317,4.8263,0;.4104,4.4471,0;-1.6956,4.2264,0;.4973,2.9585,0;-3.1686,3.3842,0;-2.6707,2.5169,0;.433,-1.25,0;-.433,-1.25,0;.1657,6.3644,0;2.2429,3.7853,0;-4.2193,2.7038,0;
Duplicates	DB04385
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04385.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04385.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04385.sdf