CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03196_t0 (3467)

Formula C₁₁H₁₃NO₇

MW 271.23

InChIKey DUYYBTBDYZXISX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP -0.1728

PSA 128.81

MR 61.8599

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.35002

PM7_Total_Energy_ev -3776.18346

PM7_Electronic_Energy_ev -23286.9605

PM7_Dipole_Debye 8.43344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.89

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 275.06

PM7_COSMO_Volue_cubic_ang 291.75

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.89

PM7_Energy_Gap_ev 8.845

PM7_Global_Hardness_ev 4.4225

PM7_Global_Softness_ev 0.22611644997173544

PM7_Chemical_Potential_ev -5.4675

PM7_Electronigativity_ev 5.4675

PM7_Back_Donation_Energy_ev -1.105625

PM7_Electrophilicity_ev 3.3797124081401924

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

SMILES c1cc(ccc1[N+](=O)[O-])OC2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)[N](=O)O

InChI 1/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2

InChI_3D 1S/C11H14NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)/t8-,9-,10+,11+/m0/s1

AuxInfo 1/0/N:1,2,3,4,11,5,6,9,7,8,10,12,18,16,17,13,14,19,15/E:(1,2)(3,4)(16,17)/CRV:12.5/rA:32cCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5;s12;d12;s9s10;s7;s8;s11;s6s10;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s16;s17;s18;/rC:4.3262,.9471,0;4.328,2.6821,0;3.321,.9482,0;3.3228,2.6832,0;4.8246,1.8141,0;2.8142,1.8162,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;5.8246,1.813,0;6.3255,2.6785,0;6.3237,.9465,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;1.8142,1.8173,0;4.5764,.5142,0;4.5791,3.1145,0;3.0718,.5147,0;3.0746,3.1172,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;

Duplicates DB03196_t0;DB03196_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03196_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03196_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03196_t0.sdf

Formula	C₁₁H₁₃NO₇
MW	271.23
InChIKey	DUYYBTBDYZXISX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	-0.1728
PSA	128.81
MR	61.8599
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.35002
PM7_Total_Energy_ev	-3776.18346
PM7_Electronic_Energy_ev	-23286.9605
PM7_Dipole_Debye	8.43344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.89
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	275.06
PM7_COSMO_Volue_cubic_ang	291.75
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.89
PM7_Energy_Gap_ev	8.845
PM7_Global_Hardness_ev	4.4225
PM7_Global_Softness_ev	0.22611644997173544
PM7_Chemical_Potential_ev	-5.4675
PM7_Electronigativity_ev	5.4675
PM7_Back_Donation_Energy_ev	-1.105625
PM7_Electrophilicity_ev	3.3797124081401924
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-5-(4-nitrophenoxy)tetrahydrofuran-3,4-diol
SMILES	c1cc(ccc1[N+](=O)[O-])OC2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)[N](=O)O
InChI	1/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2
InChI_3D	1S/C11H14NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)/t8-,9-,10+,11+/m0/s1
AuxInfo	1/0/N:1,2,3,4,11,5,6,9,7,8,10,12,18,16,17,13,14,19,15/E:(1,2)(3,4)(16,17)/CRV:12.5/rA:32cCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5;s12;d12;s9s10;s7;s8;s11;s6s10;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s16;s17;s18;/rC:4.3262,.9471,0;4.328,2.6821,0;3.321,.9482,0;3.3228,2.6832,0;4.8246,1.8141,0;2.8142,1.8162,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;5.8246,1.813,0;6.3255,2.6785,0;6.3237,.9465,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;1.8142,1.8173,0;4.5764,.5142,0;4.5791,3.1145,0;3.0718,.5147,0;3.0746,3.1172,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;
Duplicates	DB03196_t0;DB03196_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03196_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03196_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03196_t0.sdf