CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00721_p0 (802)

Formula C₁₃H₂₀N₂O₂

MW 236.31

InChIKey MFDFERRIHVXMIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.3486

PSA 55.56

MR 69.0569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.00437

PM7_Total_Energy_ev -2829.93354

PM7_Electronic_Energy_ev -18258.24696

PM7_Dipole_Debye 4.79749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 291.52

PM7_COSMO_Volue_cubic_ang 307.52

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.281624621123805

OPENEYE_Name 2-(diethylamino)ethyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCCN(CC)CC)N

Canonical_SMILES CCN(CCOC(=O)c1ccc(cc1)N)CC

InChI 1/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

InChI_3D 1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,12,13,5,6,7,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)/rA:37nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s6;s10s11s12;d7;s7s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.5981,-5.5,0;-.866,-5.5,0;1.7321,-5,0;0,-5,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;.866,-4.5,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-5.067,0;2.3481,-5.933,0;3.0311,-5.75,0;-1.116,-5.067,0;-.616,-5.933,0;-1.299,-5.75,0;1.4821,-5.433,0;1.9821,-4.567,0;.25,-5.433,0;-.25,-4.567,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB00721_p0;DB09320_m2_p0;DB09364_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p0.sdf

Formula	C₁₃H₂₀N₂O₂
MW	236.31
InChIKey	MFDFERRIHVXMIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.3486
PSA	55.56
MR	69.0569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.00437
PM7_Total_Energy_ev	-2829.93354
PM7_Electronic_Energy_ev	-18258.24696
PM7_Dipole_Debye	4.79749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	291.52
PM7_COSMO_Volue_cubic_ang	307.52
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.281624621123805
OPENEYE_Name	2-(diethylamino)ethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCCN(CC)CC)N
Canonical_SMILES	CCN(CCOC(=O)c1ccc(cc1)N)CC
InChI	1/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
InChI_3D	1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,12,13,5,6,7,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)/rA:37nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s6;s10s11s12;d7;s7s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.5981,-5.5,0;-.866,-5.5,0;1.7321,-5,0;0,-5,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;.866,-4.5,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-5.067,0;2.3481,-5.933,0;3.0311,-5.75,0;-1.116,-5.067,0;-.616,-5.933,0;-1.299,-5.75,0;1.4821,-5.433,0;1.9821,-4.567,0;.25,-5.433,0;-.25,-4.567,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB00721_p0;DB09320_m2_p0;DB09364_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p0.sdf