CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08295_t0 (7872)

Formula C₁₄H₁₇N₂O₆

MW 309.3

InChIKey XAYGJFACOIKJCT-ULPGGXQCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 2.4096

PSA 136.29

MR 79.095

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.34321

PM7_Total_Energy_ev -4092.96138

PM7_Electronic_Energy_ev -26067.34044

PM7_Dipole_Debye 33.76918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.553

PM7_LUMO_Energy_ev 0.263

PM7_COSMO_Area_square_ang 343.13

PM7_COSMO_Volue_cubic_ang 364.46

PM7_Electron_Affinity_ev -0.263

PM7_Ionization_Energy_ev 4.553

PM7_Energy_Gap_ev 4.816

PM7_Global_Hardness_ev 2.408

PM7_Global_Softness_ev 0.4152823920265781

PM7_Chemical_Potential_ev -2.145

PM7_Electronigativity_ev 2.145

PM7_Back_Donation_Energy_ev -0.602

PM7_Electrophilicity_ev 0.9553623338870432

OPENEYE_Name 6-[[2-(4-hydroxy-3-nitro-phenyl)acetyl]amino]hexanoate

SMILES c1cc(c(cc1CC(=O)NCCCCCC(=O)[O-])[N+](=O)[O-])O

Canonical_SMILES O=C(Cc1ccc(c(c1)[N](=O)O)O)NCCCCCC(=O)O

InChI 1/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1/fC14H17N2O6/h15H/q-1

InChI_3D 1S/C14H19N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)(H,21,22)

AuxInfo 1/1/N:12,11,13,10,1,2,14,3,9,4,5,6,7,8,15,16,22,19,17,20,18,21/E:(19,20)(21,22)/F:m/E:m/CRV:16.5/rA:39nCCCCCCCCCCCCCCNN+O-O-OOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4s7;s8;s10;s11;s12;s13;s7s14;s5;s8;s16;d7;d8;d16;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-2,0;.866,-8.5,0;0,-1,0;.866,-7.5,0;.866,-6.5,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;1.735,2.0001,0;1.7321,-9,0;1.7379,3.0001,0;-.866,-2.5,0;0,-9,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;.366,-7.5,0;1.366,-7.5,0;.366,-6.5,0;1.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;1.299,-2.25,0;-.433,3.2604,0;

Duplicates DB08295_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08295_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08295_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08295_t0.sdf

Formula	C₁₄H₁₇N₂O₆
MW	309.3
InChIKey	XAYGJFACOIKJCT-ULPGGXQCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	2.4096
PSA	136.29
MR	79.095
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.34321
PM7_Total_Energy_ev	-4092.96138
PM7_Electronic_Energy_ev	-26067.34044
PM7_Dipole_Debye	33.76918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.553
PM7_LUMO_Energy_ev	0.263
PM7_COSMO_Area_square_ang	343.13
PM7_COSMO_Volue_cubic_ang	364.46
PM7_Electron_Affinity_ev	-0.263
PM7_Ionization_Energy_ev	4.553
PM7_Energy_Gap_ev	4.816
PM7_Global_Hardness_ev	2.408
PM7_Global_Softness_ev	0.4152823920265781
PM7_Chemical_Potential_ev	-2.145
PM7_Electronigativity_ev	2.145
PM7_Back_Donation_Energy_ev	-0.602
PM7_Electrophilicity_ev	0.9553623338870432
OPENEYE_Name	6-[[2-(4-hydroxy-3-nitro-phenyl)acetyl]amino]hexanoate
SMILES	c1cc(c(cc1CC(=O)NCCCCCC(=O)[O-])[N+](=O)[O-])O
Canonical_SMILES	O=C(Cc1ccc(c(c1)[N](=O)O)O)NCCCCCC(=O)O
InChI	1/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1/fC14H17N2O6/h15H/q-1
InChI_3D	1S/C14H19N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)(H,21,22)
AuxInfo	1/1/N:12,11,13,10,1,2,14,3,9,4,5,6,7,8,15,16,22,19,17,20,18,21/E:(19,20)(21,22)/F:m/E:m/CRV:16.5/rA:39nCCCCCCCCCCCCCCNN+O-O-OOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4s7;s8;s10;s11;s12;s13;s7s14;s5;s8;s16;d7;d8;d16;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-2,0;.866,-8.5,0;0,-1,0;.866,-7.5,0;.866,-6.5,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;1.735,2.0001,0;1.7321,-9,0;1.7379,3.0001,0;-.866,-2.5,0;0,-9,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;.366,-7.5,0;1.366,-7.5,0;.366,-6.5,0;1.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;1.299,-2.25,0;-.433,3.2604,0;
Duplicates	DB08295_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08295_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08295_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08295_t0.sdf