CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16172 (12884)

Formula C₁₆H₁₃FNO₆P

MW 365.26

InChIKey ZDWFMAHQGDEALT-FMKOGKGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.8143

PSA 118.66

MR 89.1268

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.08797

PM7_Total_Energy_ev -4742.05579

PM7_Electronic_Energy_ev -32419.67898

PM7_Dipole_Debye 7.16455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 332.16

PM7_COSMO_Volue_cubic_ang 376.8

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 3.084517775304439

OPENEYE_Name [2-(3-fluorophenyl)-6-methoxy-4-oxo-1~{H}-quinolin-5-yl] dihydrogen phosphate

SMILES c1cc(cc(c1)F)c2cc(=O)c3c([nH]2)ccc(c3OP(=O)(O)O)OC

Canonical_SMILES COc1ccc2c(c1OP(=O)(O)O)c(=O)cc([nH]2)c1cccc(c1)F

InChI 1/C16H13FNO6P/c1-23-14-6-5-11-15(16(14)24-25(20,21)22)13(19)8-12(18-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,19)(H2,20,21,22)/f/h18,20-21H

InChI_3D 1S/C16H13FNO6P/c1-23-14-6-5-11-15(16(14)24-25(20,21)22)13(19)8-12(18-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,19)(H2,20,21,22)

AuxInfo 1/1/N:16,1,2,5,3,4,6,13,7,12,9,14,15,10,8,11,24,17,18,19,20,21,22,23,25/E:(20,21,22)/F:16,1,2,5,3,4,6,13,7,12,9,14,15,10,8,11,24,17,18,20,21,19,22,23,25/E:(20,21)/rA:38nCCCCCCCCCCCCCCCCNOOOOOOFPHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;;s3d8;s4;s8d10;d5s6;;s7d13;s8s13;;s9s14;d15;;;;s10s16;s11;s12;d19s20s21s23;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s20;s21;/rC:5.2268,2.9959,0;4.3603,2.4968,0;.8707,1.5185,0;0,1.0089,0;6.0954,2.49,0;5.2221,.9908,0;4.3535,1.4968,0;1.7371,0,0;1.7414,1.0089,0;;.8707,-.4993,0;6.0974,1.4848,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;-2.381,-.3785,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4946,-1.1347,0;-.8592,-2.5012,0;.5072,-2.8657,0;-1.5143,-.8772,0;.8718,-1.4993,0;6.9615,.9815,0;.0063,-2.0002,0;5.228,3.4959,0;3.9282,2.7485,0;.8707,2.0185,0;-.4338,1.2576,0;6.5286,2.7396,0;5.2186,.4908,0;3.9121,-.2597,0;-2.6304,-.8119,0;-2.8144,-.1291,0;-2.1317,.0549,0;2.614,2.0125,0;-1.2925,-2.2516,0;1.0072,-2.8652,0;

Duplicates DB16172

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16172.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16172.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16172.sdf

Formula	C₁₆H₁₃FNO₆P
MW	365.26
InChIKey	ZDWFMAHQGDEALT-FMKOGKGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.8143
PSA	118.66
MR	89.1268
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.08797
PM7_Total_Energy_ev	-4742.05579
PM7_Electronic_Energy_ev	-32419.67898
PM7_Dipole_Debye	7.16455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	332.16
PM7_COSMO_Volue_cubic_ang	376.8
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	3.084517775304439
OPENEYE_Name	[2-(3-fluorophenyl)-6-methoxy-4-oxo-1~{H}-quinolin-5-yl] dihydrogen phosphate
SMILES	c1cc(cc(c1)F)c2cc(=O)c3c([nH]2)ccc(c3OP(=O)(O)O)OC
Canonical_SMILES	COc1ccc2c(c1OP(=O)(O)O)c(=O)cc([nH]2)c1cccc(c1)F
InChI	1/C16H13FNO6P/c1-23-14-6-5-11-15(16(14)24-25(20,21)22)13(19)8-12(18-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,19)(H2,20,21,22)/f/h18,20-21H
InChI_3D	1S/C16H13FNO6P/c1-23-14-6-5-11-15(16(14)24-25(20,21)22)13(19)8-12(18-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,19)(H2,20,21,22)
AuxInfo	1/1/N:16,1,2,5,3,4,6,13,7,12,9,14,15,10,8,11,24,17,18,19,20,21,22,23,25/E:(20,21,22)/F:16,1,2,5,3,4,6,13,7,12,9,14,15,10,8,11,24,17,18,20,21,19,22,23,25/E:(20,21)/rA:38nCCCCCCCCCCCCCCCCNOOOOOOFPHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;;s3d8;s4;s8d10;d5s6;;s7d13;s8s13;;s9s14;d15;;;;s10s16;s11;s12;d19s20s21s23;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s20;s21;/rC:5.2268,2.9959,0;4.3603,2.4968,0;.8707,1.5185,0;0,1.0089,0;6.0954,2.49,0;5.2221,.9908,0;4.3535,1.4968,0;1.7371,0,0;1.7414,1.0089,0;;.8707,-.4993,0;6.0974,1.4848,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;-2.381,-.3785,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4946,-1.1347,0;-.8592,-2.5012,0;.5072,-2.8657,0;-1.5143,-.8772,0;.8718,-1.4993,0;6.9615,.9815,0;.0063,-2.0002,0;5.228,3.4959,0;3.9282,2.7485,0;.8707,2.0185,0;-.4338,1.2576,0;6.5286,2.7396,0;5.2186,.4908,0;3.9121,-.2597,0;-2.6304,-.8119,0;-2.8144,-.1291,0;-2.1317,.0549,0;2.614,2.0125,0;-1.2925,-2.2516,0;1.0072,-2.8652,0;
Duplicates	DB16172
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16172.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16172.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16172.sdf