CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02608_t0 (2886)

Formula C₁₁H₁₄N₂O₅

MW 254.24

InChIKey PIVQDUYOEIAFDM-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP 0.9307

PSA 119.22

MR 63.2028

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.09443

PM7_Total_Energy_ev -3386.41394

PM7_Electronic_Energy_ev -20772.2445

PM7_Dipole_Debye 7.35303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.315

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 269.54

PM7_COSMO_Volue_cubic_ang 293.68

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 10.315

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -5.863

PM7_Electronigativity_ev 5.863

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 3.860598495058401

OPENEYE_Name ~{N}-[(1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide

SMILES c1cc(ccc1C(C(CO)NC(=O)C)O)[N+](=O)[O-]

Canonical_SMILES OC[C@H]([C@@H](c1ccc(cc1)[N](=O)O)O)NC(=O)C

InChI 1/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)/f/h12H

InChI_3D 1S/C11H15N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)(H,17,18)/t10-,11-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,9,7,5,6,11,10,12,13,17,15,18,14,16/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:13.5/rA:32cCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5;s9s10;s7s11;s6;s13;d7;d13;s9;s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s12;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-2.5,-2.866,0;0,-3,0;0,-1,0;0,-2,0;-1,-2,0;0,3.0104,0;-.866,3.5104,0;-1,-3.7321,0;.866,3.5104,0;0,-4,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-3,0;-.5,-3,0;-.5,-1,0;.5,-2,0;-1.25,-1.567,0;.433,-4.25,0;1.25,-1.433,0;

Duplicates DB02608_t0;DB02608_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02608_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02608_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02608_t0.sdf

Formula	C₁₁H₁₄N₂O₅
MW	254.24
InChIKey	PIVQDUYOEIAFDM-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	0.9307
PSA	119.22
MR	63.2028
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.09443
PM7_Total_Energy_ev	-3386.41394
PM7_Electronic_Energy_ev	-20772.2445
PM7_Dipole_Debye	7.35303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.315
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	269.54
PM7_COSMO_Volue_cubic_ang	293.68
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	10.315
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-5.863
PM7_Electronigativity_ev	5.863
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	3.860598495058401
OPENEYE_Name	~{N}-[(1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide
SMILES	c1cc(ccc1C(C(CO)NC(=O)C)O)[N+](=O)[O-]
Canonical_SMILES	OC[C@H]([C@@H](c1ccc(cc1)[N](=O)O)O)NC(=O)C
InChI	1/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)/f/h12H
InChI_3D	1S/C11H15N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)(H,17,18)/t10-,11-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,9,7,5,6,11,10,12,13,17,15,18,14,16/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:13.5/rA:32cCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5;s9s10;s7s11;s6;s13;d7;d13;s9;s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s12;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-2.5,-2.866,0;0,-3,0;0,-1,0;0,-2,0;-1,-2,0;0,3.0104,0;-.866,3.5104,0;-1,-3.7321,0;.866,3.5104,0;0,-4,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-3,0;-.5,-3,0;-.5,-1,0;.5,-2,0;-1.25,-1.567,0;.433,-4.25,0;1.25,-1.433,0;
Duplicates	DB02608_t0;DB02608_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02608_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02608_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02608_t0.sdf