CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11378 (9144)

Formula C₂₀H₂₇NO₅

MW 361.44

InChIKey LVVXOXRUTDAKFE-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.7744

PSA 77.62

MR 102.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.77422

PM7_Total_Energy_ev -4483.90267

PM7_Electronic_Energy_ev -35614.79585

PM7_Dipole_Debye 5.04333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 405.17

PM7_COSMO_Volue_cubic_ang 452.78

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.7955105918806122

OPENEYE_Name ethyl 6,7-diisobutoxy-4-oxo-1~{H}-quinoline-3-carboxylate

SMILES c1c2c(cc(c1OCC(C)C)OCC(C)C)[nH]cc(c2=O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c[nH]c2c(c1=O)cc(c(c2)OCC(C)C)OCC(C)C

InChI 1/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)

AuxInfo 1/1/N:11,12,13,14,15,16,1,2,7,17,18,19,20,3,9,4,5,6,8,10,21,22,23,26,24,25/E:(2,3)(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;;;;;s11;;;s12s13s17;s14s15s18;s4s7;d8;d10;s5s17;s6s18;s10s16;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;5.2238,1.9829,0;-1.8624,-2.5027,0;-.8609,-3.5013,0;.1266,3.5093,0;-.8764,4.5063,0;5.2181,.983,0;-.8638,-1.5013,0;-.8705,2.5063,0;-.8624,-2.5013,0;-.8734,3.5063,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8653,-.5013,0;-.8675,1.5063,0;5.2125,-.017,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;-1.8631,-2.0027,0;-1.8616,-3.0027,0;-2.3624,-2.5035,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-.8602,-4.0013,0;.1281,3.0093,0;.1251,4.0093,0;.6266,3.5108,0;-.3764,4.5078,0;-1.3764,4.5048,0;-.8779,5.0063,0;4.7181,.9858,0;5.7181,.9802,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.3624,-2.5005,0;-1.3734,3.5048,0;2.614,2.0125,0;

Duplicates DB11378

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11378.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11378.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11378.sdf

Formula	C₂₀H₂₇NO₅
MW	361.44
InChIKey	LVVXOXRUTDAKFE-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.7744
PSA	77.62
MR	102.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.77422
PM7_Total_Energy_ev	-4483.90267
PM7_Electronic_Energy_ev	-35614.79585
PM7_Dipole_Debye	5.04333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	405.17
PM7_COSMO_Volue_cubic_ang	452.78
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.7955105918806122
OPENEYE_Name	ethyl 6,7-diisobutoxy-4-oxo-1~{H}-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1OCC(C)C)OCC(C)C)[nH]cc(c2=O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c[nH]c2c(c1=O)cc(c(c2)OCC(C)C)OCC(C)C
InChI	1/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)
AuxInfo	1/1/N:11,12,13,14,15,16,1,2,7,17,18,19,20,3,9,4,5,6,8,10,21,22,23,26,24,25/E:(2,3)(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;;;;;s11;;;s12s13s17;s14s15s18;s4s7;d8;d10;s5s17;s6s18;s10s16;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;5.2238,1.9829,0;-1.8624,-2.5027,0;-.8609,-3.5013,0;.1266,3.5093,0;-.8764,4.5063,0;5.2181,.983,0;-.8638,-1.5013,0;-.8705,2.5063,0;-.8624,-2.5013,0;-.8734,3.5063,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8653,-.5013,0;-.8675,1.5063,0;5.2125,-.017,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;-1.8631,-2.0027,0;-1.8616,-3.0027,0;-2.3624,-2.5035,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-.8602,-4.0013,0;.1281,3.0093,0;.1251,4.0093,0;.6266,3.5108,0;-.3764,4.5078,0;-1.3764,4.5048,0;-.8779,5.0063,0;4.7181,.9858,0;5.7181,.9802,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.3624,-2.5005,0;-1.3734,3.5048,0;2.614,2.0125,0;
Duplicates	DB11378
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11378.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11378.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11378.sdf