CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11433 (9186)

Formula C₂₂H₂₃NO₄

MW 365.43

InChIKey NNOPDLNHPOLRRE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.2363

PSA 68.39

MR 106.214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.03352

PM7_Total_Energy_ev -4379.88928

PM7_Electronic_Energy_ev -34353.31162

PM7_Dipole_Debye 6.78766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 397.19

PM7_COSMO_Volue_cubic_ang 448.22

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.8674679879916676

OPENEYE_Name methyl 7-benzyloxy-6-butyl-4-oxo-1~{H}-quinoline-3-carboxylate

SMILES c1ccc(cc1)COc2cc3c(cc2CCCC)c(=O)c(c[nH]3)C(=O)OC

Canonical_SMILES CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(c2=O)C(=O)OC

InChI 1/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:17,18,21,22,1,2,3,4,5,19,6,7,13,20,9,10,8,15,11,12,14,16,23,24,25,27,26/E:(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;;s8;d13s14;s15;;;s10;s9;s17;s19s21;s11s13;d14;d16;s12s20;s16s18;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-.8794,5.5167,0;-1.7454,5.0166,0;-.0104,5.0218,0;-1.7424,4.0115,0;-.0074,4.0166,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-.8734,3.5063,0;;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;-3.4612,-2.0051,0;5.2181,.983,0;-.8653,-.5013,0;-.8705,2.5063,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8675,1.5063,0;5.2125,-.017,0;-.8809,6.0167,0;-2.1788,5.266,0;.4215,5.2737,0;-2.1754,3.7614,0;.4271,3.7692,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-3.2105,-2.4377,0;-3.7118,-1.5724,0;-3.8938,-2.2557,0;5.7181,.9802,0;4.7181,.9858,0;5.2209,1.483,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.3705,2.5048,0;-.3705,2.5078,0;-2.8465,-1.0712,0;-2.3452,-1.9365,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;2.614,2.0125,0;

Duplicates DB11433

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11433.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11433.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11433.sdf

Formula	C₂₂H₂₃NO₄
MW	365.43
InChIKey	NNOPDLNHPOLRRE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.2363
PSA	68.39
MR	106.214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.03352
PM7_Total_Energy_ev	-4379.88928
PM7_Electronic_Energy_ev	-34353.31162
PM7_Dipole_Debye	6.78766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	397.19
PM7_COSMO_Volue_cubic_ang	448.22
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.8674679879916676
OPENEYE_Name	methyl 7-benzyloxy-6-butyl-4-oxo-1~{H}-quinoline-3-carboxylate
SMILES	c1ccc(cc1)COc2cc3c(cc2CCCC)c(=O)c(c[nH]3)C(=O)OC
Canonical_SMILES	CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(c2=O)C(=O)OC
InChI	1/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:17,18,21,22,1,2,3,4,5,19,6,7,13,20,9,10,8,15,11,12,14,16,23,24,25,27,26/E:(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;;s8;d13s14;s15;;;s10;s9;s17;s19s21;s11s13;d14;d16;s12s20;s16s18;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-.8794,5.5167,0;-1.7454,5.0166,0;-.0104,5.0218,0;-1.7424,4.0115,0;-.0074,4.0166,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-.8734,3.5063,0;;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;-3.4612,-2.0051,0;5.2181,.983,0;-.8653,-.5013,0;-.8705,2.5063,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8675,1.5063,0;5.2125,-.017,0;-.8809,6.0167,0;-2.1788,5.266,0;.4215,5.2737,0;-2.1754,3.7614,0;.4271,3.7692,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-3.2105,-2.4377,0;-3.7118,-1.5724,0;-3.8938,-2.2557,0;5.7181,.9802,0;4.7181,.9858,0;5.2209,1.483,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.3705,2.5048,0;-.3705,2.5078,0;-2.8465,-1.0712,0;-2.3452,-1.9365,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;2.614,2.0125,0;
Duplicates	DB11433
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11433.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11433.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11433.sdf