CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14701_s0_p0 (11974)

Formula C₁₇H₁₈N₂O₃

MW 298.34

InChIKey IQZXIKMXXCLFOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.0283

PSA 71.45

MR 84.6297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.58566

PM7_Total_Energy_ev -3587.05089

PM7_Electronic_Energy_ev -26122.35409

PM7_Dipole_Debye 2.44075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 330.48

PM7_COSMO_Volue_cubic_ang 368.51

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 3.1662560625814864

OPENEYE_Name ethyl (2~{S})-3-(8-hydroxy-5-quinolyl)-2-(prop-2-ynylamino)propanoate

SMILES C#CCNC(C(=O)OCC)Cc1ccc(c2c1cccn2)O

Canonical_SMILES CCOC(=O)[C@H](Cc1ccc(c2c1cccn2)O)NCC#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

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/t14-/m0/s1

AuxInfo 1/0/N:1,13,2,16,3,4,5,6,14,7,15,9,8,17,11,10,12,19,18,21,20,22/rA:40cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/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;/rC:3.3756,-5.0947,0;2.8747,-4.2292,0;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;2.3738,-3.3637,0;.8718,-1.4993,0;-1.6262,-3.368,0;.8728,-2.4993,0;2.6125,1.5125,0;1.8728,-2.4982,0;-.6281,-1.6349,0;.8707,2.5185,0;-.6262,-3.3669,0;3.6261,-5.5274,0;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;-3.1262,-3.3696,0;-2.6268,-2.8691,0;1.941,-3.6142,0;2.8065,-3.1133,0;1.3718,-1.4988,0;.3718,-1.4998,0;-1.6268,-2.868,0;-1.6257,-3.868,0;.8734,-2.9993,0;2.1224,-2.0649,0;.4377,2.7685,0;

Duplicates DB14701_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p0.sdf

Formula	C₁₇H₁₈N₂O₃
MW	298.34
InChIKey	IQZXIKMXXCLFOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.0283
PSA	71.45
MR	84.6297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.58566
PM7_Total_Energy_ev	-3587.05089
PM7_Electronic_Energy_ev	-26122.35409
PM7_Dipole_Debye	2.44075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	330.48
PM7_COSMO_Volue_cubic_ang	368.51
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	3.1662560625814864
OPENEYE_Name	ethyl (2~{S})-3-(8-hydroxy-5-quinolyl)-2-(prop-2-ynylamino)propanoate
SMILES	C#CCNC(C(=O)OCC)Cc1ccc(c2c1cccn2)O
Canonical_SMILES	CCOC(=O)[C@H](Cc1ccc(c2c1cccn2)O)NCC#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
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/t14-/m0/s1
AuxInfo	1/0/N:1,13,2,16,3,4,5,6,14,7,15,9,8,17,11,10,12,19,18,21,20,22/rA:40cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/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;/rC:3.3756,-5.0947,0;2.8747,-4.2292,0;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;2.3738,-3.3637,0;.8718,-1.4993,0;-1.6262,-3.368,0;.8728,-2.4993,0;2.6125,1.5125,0;1.8728,-2.4982,0;-.6281,-1.6349,0;.8707,2.5185,0;-.6262,-3.3669,0;3.6261,-5.5274,0;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;-3.1262,-3.3696,0;-2.6268,-2.8691,0;1.941,-3.6142,0;2.8065,-3.1133,0;1.3718,-1.4988,0;.3718,-1.4998,0;-1.6268,-2.868,0;-1.6257,-3.868,0;.8734,-2.9993,0;2.1224,-2.0649,0;.4377,2.7685,0;
Duplicates	DB14701_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14701_s0_p0.sdf