CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14933 (12122)

Formula C₁₁H₁₅N₂O₅

MW 255.25

InChIKey JLEBZPBDRKPWTD-YMNOWOEZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

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 -1.72

logP -1.6152

PSA 116.89

MR 59.8123

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.14268

PM7_Total_Energy_ev -3395.48418

PM7_Electronic_Energy_ev -22164.15684

PM7_Dipole_Debye 3.20417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.573

PM7_LUMO_Energy_ev -5.392

PM7_COSMO_Area_square_ang 257.72

PM7_COSMO_Volue_cubic_ang 287.67

PM7_Electron_Affinity_ev 5.392

PM7_Ionization_Energy_ev 13.573

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -9.4825

PM7_Electronigativity_ev 9.4825

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 10.991053202542476

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

SMILES c1cc(c[n+](c1)C2C(C(C(O2)CO)O)O)C(=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)C(=O)N

InChI 1/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/fC11H15N2O5/h12H2/q+1

InChI_3D 1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1

AuxInfo 1/5/N:1,2,3,4,11,5,9,7,8,6,10,13,12,18,16,17,14,15/F:m/CRV:13+1,17-1/rA:33cCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;d3s4s10;s6;d6;s9s10;s7;s8;s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s13;s13;s16;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.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;1.7313,-1.0038,0;2.5995,.495,0;.9992,2.9061,0;-.369,5.9076,0;-1.8716,3.4505,0;3.7869,2.4527,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;1.298,-1.2531,0;2.164,-1.2544,0;-.1657,6.3644,0;-2.243,3.7853,0;4.2193,2.7038,0;

Duplicates DB14933

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14933.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14933.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14933.sdf

Formula	C₁₁H₁₅N₂O₅
MW	255.25
InChIKey	JLEBZPBDRKPWTD-YMNOWOEZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
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	-1.72
logP	-1.6152
PSA	116.89
MR	59.8123
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.14268
PM7_Total_Energy_ev	-3395.48418
PM7_Electronic_Energy_ev	-22164.15684
PM7_Dipole_Debye	3.20417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.573
PM7_LUMO_Energy_ev	-5.392
PM7_COSMO_Area_square_ang	257.72
PM7_COSMO_Volue_cubic_ang	287.67
PM7_Electron_Affinity_ev	5.392
PM7_Ionization_Energy_ev	13.573
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-9.4825
PM7_Electronigativity_ev	9.4825
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	10.991053202542476
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxamide
SMILES	c1cc(c[n+](c1)C2C(C(C(O2)CO)O)O)C(=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)C(=O)N
InChI	1/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/fC11H15N2O5/h12H2/q+1
InChI_3D	1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1
AuxInfo	1/5/N:1,2,3,4,11,5,9,7,8,6,10,13,12,18,16,17,14,15/F:m/CRV:13+1,17-1/rA:33cCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;d3s4s10;s6;d6;s9s10;s7;s8;s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s13;s13;s16;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.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;1.7313,-1.0038,0;2.5995,.495,0;.9992,2.9061,0;-.369,5.9076,0;-1.8716,3.4505,0;3.7869,2.4527,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;1.298,-1.2531,0;2.164,-1.2544,0;-.1657,6.3644,0;-2.243,3.7853,0;4.2193,2.7038,0;
Duplicates	DB14933
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14933.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14933.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14933.sdf