CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00721_p7 (803)

Formula C₁₃H₂₁N₂O₂

MW 237.32

InChIKey MFDFERRIHVXMIY-YBTQIYCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 0.9315

PSA 56.76

MR 70.3146

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.23629

PM7_Total_Energy_ev -2837.08748

PM7_Electronic_Energy_ev -18577.96889

PM7_Dipole_Debye 13.881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.827

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 293.48

PM7_COSMO_Volue_cubic_ang 311.15

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 10.827

PM7_Energy_Gap_ev 6.838

PM7_Global_Hardness_ev 3.419

PM7_Global_Softness_ev 0.2924831822170225

PM7_Chemical_Potential_ev -7.408

PM7_Electronigativity_ev 7.408

PM7_Back_Donation_Energy_ev -0.85475

PM7_Electrophilicity_ev 8.025513892951155

OPENEYE_Name 2-(4-aminobenzoyl)oxyethyl-diethyl-ammonium

SMILES c1cc(ccc1C(=O)OCC[NH+](CC)CC)N

Canonical_SMILES CC[NH+](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/p+1/fC13H21N2O2/h15H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:38nCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.866,-4.5,0;.866,-6.5,0;1.866,-4.5,0;.866,-5.5,0;.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;2.866,-4,0;2.866,-5,0;3.366,-4.5,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;1.866,-5,0;1.866,-4,0;.366,-5.5,0;1.366,-5.5,0;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;.366,-4.5,0;

Duplicates DB00721_p7;DB09320_m2_p7;DB09364_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p7.sdf

Formula	C₁₃H₂₁N₂O₂
MW	237.32
InChIKey	MFDFERRIHVXMIY-YBTQIYCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	0.9315
PSA	56.76
MR	70.3146
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.23629
PM7_Total_Energy_ev	-2837.08748
PM7_Electronic_Energy_ev	-18577.96889
PM7_Dipole_Debye	13.881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.827
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	293.48
PM7_COSMO_Volue_cubic_ang	311.15
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	10.827
PM7_Energy_Gap_ev	6.838
PM7_Global_Hardness_ev	3.419
PM7_Global_Softness_ev	0.2924831822170225
PM7_Chemical_Potential_ev	-7.408
PM7_Electronigativity_ev	7.408
PM7_Back_Donation_Energy_ev	-0.85475
PM7_Electrophilicity_ev	8.025513892951155
OPENEYE_Name	2-(4-aminobenzoyl)oxyethyl-diethyl-ammonium
SMILES	c1cc(ccc1C(=O)OCC[NH+](CC)CC)N
Canonical_SMILES	CC[NH+](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/p+1/fC13H21N2O2/h15H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:38nCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.866,-4.5,0;.866,-6.5,0;1.866,-4.5,0;.866,-5.5,0;.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;2.866,-4,0;2.866,-5,0;3.366,-4.5,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;1.866,-5,0;1.866,-4,0;.366,-5.5,0;1.366,-5.5,0;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;.366,-4.5,0;
Duplicates	DB00721_p7;DB09320_m2_p7;DB09364_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00721_p7.sdf