CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14701_s0_p7 (11975)

Formula C₁₇H₁₉N₂O₃

MW 299.35

InChIKey IQZXIKMXXCLFOK-JRNVPRDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 0.6112

PSA 76.03

MR 85.8874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.46612

PM7_Total_Energy_ev -3594.08092

PM7_Electronic_Energy_ev -26799.33233

PM7_Dipole_Debye 12.82629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.446

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 326.15

PM7_COSMO_Volue_cubic_ang 376.39

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 11.446

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -7.8335

PM7_Electronigativity_ev 7.8335

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 8.49324875432526

OPENEYE_Name [(1~{S})-2-ethoxy-1-[(8-hydroxy-5-quinolyl)methyl]-2-oxo-ethyl]-prop-2-ynyl-ammonium

SMILES C#CC[NH2+]C(C(=O)OCC)Cc1ccc(c2c1cccn2)O

Canonical_SMILES CCOC(=O)[C@H](Cc1ccc(c2c1cccn2)O)[NH2+]CC#C

InChI 1/C17H18N2O3/c1-3-9-18-14(17(21)22-4-2)11-12-7-8-15(20)16-13(12)6-5-10-19-16/h1,5-8,10,14,18,20H,4,9,11H2,2H3/p+1/fC17H19N2O3/h18H/q+1

InChI_3D 1S/C17H18N2O3/c1-3-9-18-14(17(21)22-4-2)11-12-7-8-15(20)16-13(12)6-5-10-19-16/h1,5-8,10,14,18,20H,4,9,11H2,2H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:1,13,2,16,3,4,5,6,14,7,15,9,8,17,11,10,12,19,18,21,20,22/F:m/rA:41cCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;s3;s4;s5d8;s8;s6d10;;;s2;s9;s13;s12s15;d7s10;s14s17;d12;s11;s12s16;s1;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s21;s19;/rC:.8771,-6.4993,0;.876,-5.4993,0;3.4805,-.0073,0;2.6039,-.5053,0;;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;-.1272,-2.5004,0;-2.6262,-3.3691,0;.875,-4.4993,0;.8718,-1.4993,0;-1.6262,-3.368,0;.8728,-2.4993,0;2.6125,1.5125,0;.8739,-3.4993,0;-.6281,-1.6349,0;.8707,2.5185,0;-.6262,-3.3669,0;.8777,-6.9993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;-2.6257,-3.8691,0;-2.6268,-2.8691,0;-3.1262,-3.3696,0;.375,-4.4998,0;1.375,-4.4988,0;1.3718,-1.4988,0;.3718,-1.4998,0;-1.6268,-2.868,0;-1.6257,-3.868,0;1.3728,-2.4988,0;.3739,-3.4998,0;.4377,2.7685,0;1.3739,-3.4988,0;

Duplicates DB14701_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p7.sdf

Formula	C₁₇H₁₉N₂O₃
MW	299.35
InChIKey	IQZXIKMXXCLFOK-JRNVPRDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	0.6112
PSA	76.03
MR	85.8874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.46612
PM7_Total_Energy_ev	-3594.08092
PM7_Electronic_Energy_ev	-26799.33233
PM7_Dipole_Debye	12.82629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.446
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	326.15
PM7_COSMO_Volue_cubic_ang	376.39
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	11.446
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-7.8335
PM7_Electronigativity_ev	7.8335
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	8.49324875432526
OPENEYE_Name	[(1~{S})-2-ethoxy-1-[(8-hydroxy-5-quinolyl)methyl]-2-oxo-ethyl]-prop-2-ynyl-ammonium
SMILES	C#CC[NH2+]C(C(=O)OCC)Cc1ccc(c2c1cccn2)O
Canonical_SMILES	CCOC(=O)[C@H](Cc1ccc(c2c1cccn2)O)[NH2+]CC#C
InChI	1/C17H18N2O3/c1-3-9-18-14(17(21)22-4-2)11-12-7-8-15(20)16-13(12)6-5-10-19-16/h1,5-8,10,14,18,20H,4,9,11H2,2H3/p+1/fC17H19N2O3/h18H/q+1
InChI_3D	1S/C17H18N2O3/c1-3-9-18-14(17(21)22-4-2)11-12-7-8-15(20)16-13(12)6-5-10-19-16/h1,5-8,10,14,18,20H,4,9,11H2,2H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:1,13,2,16,3,4,5,6,14,7,15,9,8,17,11,10,12,19,18,21,20,22/F:m/rA:41cCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;s3;s4;s5d8;s8;s6d10;;;s2;s9;s13;s12s15;d7s10;s14s17;d12;s11;s12s16;s1;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s21;s19;/rC:.8771,-6.4993,0;.876,-5.4993,0;3.4805,-.0073,0;2.6039,-.5053,0;;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;-.1272,-2.5004,0;-2.6262,-3.3691,0;.875,-4.4993,0;.8718,-1.4993,0;-1.6262,-3.368,0;.8728,-2.4993,0;2.6125,1.5125,0;.8739,-3.4993,0;-.6281,-1.6349,0;.8707,2.5185,0;-.6262,-3.3669,0;.8777,-6.9993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;-2.6257,-3.8691,0;-2.6268,-2.8691,0;-3.1262,-3.3696,0;.375,-4.4998,0;1.375,-4.4988,0;1.3718,-1.4988,0;.3718,-1.4998,0;-1.6268,-2.868,0;-1.6257,-3.868,0;1.3728,-2.4988,0;.3739,-3.4998,0;.4377,2.7685,0;1.3739,-3.4988,0;
Duplicates	DB14701_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p7.sdf