CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08498 (8104)

Formula C₁₉H₁₃ClN₂O₆

MW 400.77

InChIKey OVSAMUIBGQSLDC-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

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 1.97

logP 2.4374

PSA 118.64

MR 101.535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.69818

PM7_Total_Energy_ev -4920.40917

PM7_Electronic_Energy_ev -37275.90942

PM7_Dipole_Debye 4.09507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev -2.121

PM7_COSMO_Area_square_ang 375.68

PM7_COSMO_Volue_cubic_ang 426.58

PM7_Electron_Affinity_ev 2.121

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.913

PM7_Electronigativity_ev 5.913

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 4.610175237341772

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

SMILES c1cc2c(c(c1)NC(=O)C(c3cccc(c3)Cl)OC(=O)C)C(=O)C(=O)NC2=O

Canonical_SMILES CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(c1)Cl

InChI 1/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/f/h21-22H

InChI_3D 1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1

AuxInfo 1/1/N:18,2,1,4,6,3,5,7,17,10,12,8,11,9,13,19,14,15,16,28,21,20,26,22,23,24,25,27/F:m/rA:41cCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;d8;s4d7;d5s9;d6s7;s9;s8;s13;;;s17;s10s16;s14s15;s11s16;d13;d14;d15;d16;d17;s17s19;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s20;s21;/rC:0,1.0089,0;-3.2449,-2.134,0;.8707,1.5185,0;-2.2448,-2.1373,0;;-3.7478,-3.0044,0;-2.2456,-3.8724,0;1.7414,1.0089,0;1.7371,0,0;-1.7427,-3.0021,0;.8707,-.4993,0;-3.2507,-3.878,0;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;-3.751,-4.7438,0;-.4338,1.2576,0;-3.4941,-1.7006,0;.8707,2.0185,0;-1.9947,-1.7044,0;-.4326,-.2506,0;-4.2478,-3.0027,0;-1.9945,-4.3048,0;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 DB08498

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08498.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08498.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08498.sdf

Formula	C₁₉H₁₃ClN₂O₆
MW	400.77
InChIKey	OVSAMUIBGQSLDC-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
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	1.97
logP	2.4374
PSA	118.64
MR	101.535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.69818
PM7_Total_Energy_ev	-4920.40917
PM7_Electronic_Energy_ev	-37275.90942
PM7_Dipole_Debye	4.09507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	-2.121
PM7_COSMO_Area_square_ang	375.68
PM7_COSMO_Volue_cubic_ang	426.58
PM7_Electron_Affinity_ev	2.121
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.913
PM7_Electronigativity_ev	5.913
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	4.610175237341772
OPENEYE_Name	[(1~{S})-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-5-isoquinolyl)amino]ethyl] acetate
SMILES	c1cc2c(c(c1)NC(=O)C(c3cccc(c3)Cl)OC(=O)C)C(=O)C(=O)NC2=O
Canonical_SMILES	CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(c1)Cl
InChI	1/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/f/h21-22H
InChI_3D	1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1
AuxInfo	1/1/N:18,2,1,4,6,3,5,7,17,10,12,8,11,9,13,19,14,15,16,28,21,20,26,22,23,24,25,27/F:m/rA:41cCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;d8;s4d7;d5s9;d6s7;s9;s8;s13;;;s17;s10s16;s14s15;s11s16;d13;d14;d15;d16;d17;s17s19;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s20;s21;/rC:0,1.0089,0;-3.2449,-2.134,0;.8707,1.5185,0;-2.2448,-2.1373,0;;-3.7478,-3.0044,0;-2.2456,-3.8724,0;1.7414,1.0089,0;1.7371,0,0;-1.7427,-3.0021,0;.8707,-.4993,0;-3.2507,-3.878,0;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;-3.751,-4.7438,0;-.4338,1.2576,0;-3.4941,-1.7006,0;.8707,2.0185,0;-1.9947,-1.7044,0;-.4326,-.2506,0;-4.2478,-3.0027,0;-1.9945,-4.3048,0;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	DB08498
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08498.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08498.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08498.sdf