CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08497 (8103)

Formula C₁₉H₁₄N₂O₆

MW 366.33

InChIKey NKBDSMREMMRFSI-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.784

PSA 118.64

MR 96.5254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.25142

PM7_Total_Energy_ev -4666.90402

PM7_Electronic_Energy_ev -35065.65704

PM7_Dipole_Debye 3.02589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -2.085

PM7_COSMO_Area_square_ang 357.34

PM7_COSMO_Volue_cubic_ang 403.21

PM7_Electron_Affinity_ev 2.085

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -5.86

PM7_Electronigativity_ev 5.86

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 4.548291390728477

OPENEYE_Name [(1~{S})-2-oxo-1-phenyl-2-[(1,3,4-trioxo-5-isoquinolyl)amino]ethyl] acetate

SMILES c1ccc(cc1)C(C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)OC(=O)C

Canonical_SMILES CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1

InChI 1/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/f/h20-21H

InChI_3D 1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,6,7,5,8,17,11,9,12,10,13,19,14,15,16,21,20,26,22,23,24,25,27/E:(3,4)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s10;s9;s13;;;s17;s11s16;s14s15;s12s16;d13;d14;d15;d16;d17;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s20;s21;/rC:-3.753,-3.0042,0;-3.2546,-3.8712,0;-3.2565,-2.1362,0;0,1.0089,0;.8707,1.5185,0;-2.2494,-3.8701,0;-2.2513,-2.1351,0;;1.7414,1.0089,0;1.7371,0,0;-1.7427,-3.0021,0;.8707,-.4993,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.0063,-2.0002,0;1.5083,-3.8646,0;2.5083,-3.8636,0;.0073,-3.0002,0;3.4848,1.0014,0;.8718,-1.4993,0;2.5983,-1.5053,0;2.6154,2.5125,0;4.3437,-.5122,0;-.8603,-1.5012,0;1.0092,-4.7312,0;1.0073,-2.9992,0;-4.253,-3.0048,0;-3.5048,-4.3041,0;-3.5076,-1.7038,0;-.4338,1.2576,0;.8707,2.0185,0;-2.0002,-4.3036,0;-2.003,-1.7011,0;-.4326,-.2506,0;2.5088,-4.3636,0;2.5077,-3.3636,0;3.0083,-3.863,0;.0079,-3.5002,0;3.9191,1.2491,0;1.305,-1.7488,0;

Duplicates DB08497

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08497.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08497.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08497.sdf

Formula	C₁₉H₁₄N₂O₆
MW	366.33
InChIKey	NKBDSMREMMRFSI-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.784
PSA	118.64
MR	96.5254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.25142
PM7_Total_Energy_ev	-4666.90402
PM7_Electronic_Energy_ev	-35065.65704
PM7_Dipole_Debye	3.02589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-2.085
PM7_COSMO_Area_square_ang	357.34
PM7_COSMO_Volue_cubic_ang	403.21
PM7_Electron_Affinity_ev	2.085
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-5.86
PM7_Electronigativity_ev	5.86
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	4.548291390728477
OPENEYE_Name	[(1~{S})-2-oxo-1-phenyl-2-[(1,3,4-trioxo-5-isoquinolyl)amino]ethyl] acetate
SMILES	c1ccc(cc1)C(C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
InChI	1/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/f/h20-21H
InChI_3D	1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,6,7,5,8,17,11,9,12,10,13,19,14,15,16,21,20,26,22,23,24,25,27/E:(3,4)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s10;s9;s13;;;s17;s11s16;s14s15;s12s16;d13;d14;d15;d16;d17;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s20;s21;/rC:-3.753,-3.0042,0;-3.2546,-3.8712,0;-3.2565,-2.1362,0;0,1.0089,0;.8707,1.5185,0;-2.2494,-3.8701,0;-2.2513,-2.1351,0;;1.7414,1.0089,0;1.7371,0,0;-1.7427,-3.0021,0;.8707,-.4993,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.0063,-2.0002,0;1.5083,-3.8646,0;2.5083,-3.8636,0;.0073,-3.0002,0;3.4848,1.0014,0;.8718,-1.4993,0;2.5983,-1.5053,0;2.6154,2.5125,0;4.3437,-.5122,0;-.8603,-1.5012,0;1.0092,-4.7312,0;1.0073,-2.9992,0;-4.253,-3.0048,0;-3.5048,-4.3041,0;-3.5076,-1.7038,0;-.4338,1.2576,0;.8707,2.0185,0;-2.0002,-4.3036,0;-2.003,-1.7011,0;-.4326,-.2506,0;2.5088,-4.3636,0;2.5077,-3.3636,0;3.0083,-3.863,0;.0079,-3.5002,0;3.9191,1.2491,0;1.305,-1.7488,0;
Duplicates	DB08497
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08497.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08497.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08497.sdf