CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13119 (10885)

Formula C₁₉H₁₈FN₃O₄

MW 371.37

InChIKey QWLNINWUBHHOLU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.482

PSA 104.45

MR 97.664

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.88897

PM7_Total_Energy_ev -4781.84745

PM7_Electronic_Energy_ev -35259.67834

PM7_Dipole_Debye 7.37351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -1.563

PM7_COSMO_Area_square_ang 372.4

PM7_COSMO_Volue_cubic_ang 419.68

PM7_Electron_Affinity_ev 1.563

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -5.4055

PM7_Electronigativity_ev 5.4055

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 3.802137963565387

OPENEYE_Name 7-[(4-fluorophenyl)methyl]-4-hydroxy-~{N}-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide

SMILES c1cc(ccc1Cc2cc3c(c(c(c(=O)n3C)C(=O)NCCO)O)nc2)F

Canonical_SMILES OCCNC(=O)c1c(O)c2ncc(cc2n(c1=O)C)Cc1ccc(cc1)F

InChI 1/C19H18FN3O4/c1-23-14-9-12(8-11-2-4-13(20)5-3-11)10-22-16(14)17(25)15(19(23)27)18(26)21-6-7-24/h2-5,9-10,24-25H,6-8H2,1H3,(H,21,26)/f/h21H

InChI_3D 1S/C19H18FN3O4/c1-23-14-9-12(8-11-2-4-13(20)5-3-11)10-22-16(14)17(25)15(19(23)27)18(26)21-6-7-24/h2-5,9-10,24-25H,6-8H2,1H3,(H,21,26)

AuxInfo 1/1/N:16,1,2,3,4,18,19,17,5,6,7,8,10,9,13,11,12,15,14,27,22,20,21,26,25,24,23/E:(2,3)(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;s3d4;d9;s11;d12;s13;s13;;s7s8;;s18;d6s11;s9s14s16;s15s18;d14;d15;s12;s19;s10;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s25;s26;/rC:-2.5981,.4898,0;-1.7351,1.9949,0;-3.4701,.9898,0;-2.6071,2.4949,0;.8707,.5096,0;0,-1.0089,0;-1.735,.9949,0;;1.7414,0,0;-3.479,1.9949,0;1.7371,-1.0089,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;4.3437,-1.5211,0;2.6154,1.5036,0;-.8675,.4974,0;6.0757,-1.5308,0;6.9389,-2.0356,0;.8707,-1.5082,0;2.6125,.5036,0;5.2125,-1.0259,0;4.3535,.4879,0;4.3381,-2.521,0;2.5983,-2.5142,0;7.8021,-2.5405,0;-4.3465,2.4923,0;-2.5959,-.0102,0;-1.3024,2.2456,0;-3.9017,.7372,0;-2.6071,2.9949,0;.8707,1.0096,0;-.4326,-1.2595,0;2.1154,1.5051,0;3.1154,1.5021,0;2.6169,2.0036,0;-.6188,.9312,0;-1.1162,.0637,0;5.8233,-1.9624,0;6.3282,-1.0992,0;7.1914,-1.604,0;6.6865,-2.4672,0;5.2153,-.5259,0;3.0299,-2.7666,0;8.2365,-2.2929,0;

Duplicates DB13119

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13119.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13119.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13119.sdf

Formula	C₁₉H₁₈FN₃O₄
MW	371.37
InChIKey	QWLNINWUBHHOLU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.482
PSA	104.45
MR	97.664
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.88897
PM7_Total_Energy_ev	-4781.84745
PM7_Electronic_Energy_ev	-35259.67834
PM7_Dipole_Debye	7.37351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-1.563
PM7_COSMO_Area_square_ang	372.4
PM7_COSMO_Volue_cubic_ang	419.68
PM7_Electron_Affinity_ev	1.563
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-5.4055
PM7_Electronigativity_ev	5.4055
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	3.802137963565387
OPENEYE_Name	7-[(4-fluorophenyl)methyl]-4-hydroxy-~{N}-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
SMILES	c1cc(ccc1Cc2cc3c(c(c(c(=O)n3C)C(=O)NCCO)O)nc2)F
Canonical_SMILES	OCCNC(=O)c1c(O)c2ncc(cc2n(c1=O)C)Cc1ccc(cc1)F
InChI	1/C19H18FN3O4/c1-23-14-9-12(8-11-2-4-13(20)5-3-11)10-22-16(14)17(25)15(19(23)27)18(26)21-6-7-24/h2-5,9-10,24-25H,6-8H2,1H3,(H,21,26)/f/h21H
InChI_3D	1S/C19H18FN3O4/c1-23-14-9-12(8-11-2-4-13(20)5-3-11)10-22-16(14)17(25)15(19(23)27)18(26)21-6-7-24/h2-5,9-10,24-25H,6-8H2,1H3,(H,21,26)
AuxInfo	1/1/N:16,1,2,3,4,18,19,17,5,6,7,8,10,9,13,11,12,15,14,27,22,20,21,26,25,24,23/E:(2,3)(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;s3d4;d9;s11;d12;s13;s13;;s7s8;;s18;d6s11;s9s14s16;s15s18;d14;d15;s12;s19;s10;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s25;s26;/rC:-2.5981,.4898,0;-1.7351,1.9949,0;-3.4701,.9898,0;-2.6071,2.4949,0;.8707,.5096,0;0,-1.0089,0;-1.735,.9949,0;;1.7414,0,0;-3.479,1.9949,0;1.7371,-1.0089,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;4.3437,-1.5211,0;2.6154,1.5036,0;-.8675,.4974,0;6.0757,-1.5308,0;6.9389,-2.0356,0;.8707,-1.5082,0;2.6125,.5036,0;5.2125,-1.0259,0;4.3535,.4879,0;4.3381,-2.521,0;2.5983,-2.5142,0;7.8021,-2.5405,0;-4.3465,2.4923,0;-2.5959,-.0102,0;-1.3024,2.2456,0;-3.9017,.7372,0;-2.6071,2.9949,0;.8707,1.0096,0;-.4326,-1.2595,0;2.1154,1.5051,0;3.1154,1.5021,0;2.6169,2.0036,0;-.6188,.9312,0;-1.1162,.0637,0;5.8233,-1.9624,0;6.3282,-1.0992,0;7.1914,-1.604,0;6.6865,-2.4672,0;5.2153,-.5259,0;3.0299,-2.7666,0;8.2365,-2.2929,0;
Duplicates	DB13119
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13119.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13119.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13119.sdf