CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11426_p0 (9179)

Formula C₁₇H₁₉FN₄O₄

MW 362.36

InChIKey BPFYOAJNDMUVBL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP 0.5762

PSA 78.25

MR 103.836

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.83986

PM7_Total_Energy_ev -4734.35542

PM7_Electronic_Energy_ev -36635.69327

PM7_Dipole_Debye 11.78208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 342.32

PM7_COSMO_Volue_cubic_ang 395.28

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 3.2116564643799475

OPENEYE_Name (2~{R})-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

SMILES c1c2c3c(c(c1F)N4CCN(CC4)C)OCN(n3cc(c2=O)C(=O)O)C

Canonical_SMILES CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C

InChI 1/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:16,17,13,14,11,12,1,7,15,2,9,6,3,4,8,5,10,26,20,21,19,18,22,23,25,24/E:(3,4)(5,6)(24,25)/F:16,17,13,14,11,12,1,7,15,2,9,6,3,4,8,5,10,26,20,21,19,18,22,25,23,24/E:(3,4)(5,6)/rA:45cCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;;s11;s12;;;;s3s7;s4s11s12;s13s14s16;s15s17s18;d8;d10;s5s15;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s25;/rC:.8707,-.4993,0;1.7371,0,0;1.7393,1.0052,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.3437,-.5123,0;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;1.7576,3.0193,0;-3.4789,3.0037,0;3.4979,2.9961,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.6262,2.5061,0;2.5983,-1.5053,0;4.338,-1.5123,0;.8761,2.5245,0;5.2125,-.0172,0;-.8653,-.5013,0;.8712,-.9993,0;3.9176,1.2517,0;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;1.4406,3.406,0;2.0831,3.3988,0;-3.2301,3.4375,0;-3.7276,2.57,0;-3.9126,3.2524,0;3.2529,3.432,0;3.7429,2.5603,0;3.9338,3.2411,0;5.6441,-.2696,0;

Duplicates DB11426_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11426_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11426_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11426_p0.sdf

Formula	C₁₇H₁₉FN₄O₄
MW	362.36
InChIKey	BPFYOAJNDMUVBL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	0.5762
PSA	78.25
MR	103.836
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.83986
PM7_Total_Energy_ev	-4734.35542
PM7_Electronic_Energy_ev	-36635.69327
PM7_Dipole_Debye	11.78208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	342.32
PM7_COSMO_Volue_cubic_ang	395.28
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	3.2116564643799475
OPENEYE_Name	(2~{R})-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILES	c1c2c3c(c(c1F)N4CCN(CC4)C)OCN(n3cc(c2=O)C(=O)O)C
Canonical_SMILES	CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C
InChI	1/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:16,17,13,14,11,12,1,7,15,2,9,6,3,4,8,5,10,26,20,21,19,18,22,23,25,24/E:(3,4)(5,6)(24,25)/F:16,17,13,14,11,12,1,7,15,2,9,6,3,4,8,5,10,26,20,21,19,18,22,25,23,24/E:(3,4)(5,6)/rA:45cCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;;s11;s12;;;;s3s7;s4s11s12;s13s14s16;s15s17s18;d8;d10;s5s15;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s25;/rC:.8707,-.4993,0;1.7371,0,0;1.7393,1.0052,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.3437,-.5123,0;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;1.7576,3.0193,0;-3.4789,3.0037,0;3.4979,2.9961,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.6262,2.5061,0;2.5983,-1.5053,0;4.338,-1.5123,0;.8761,2.5245,0;5.2125,-.0172,0;-.8653,-.5013,0;.8712,-.9993,0;3.9176,1.2517,0;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;1.4406,3.406,0;2.0831,3.3988,0;-3.2301,3.4375,0;-3.7276,2.57,0;-3.9126,3.2524,0;3.2529,3.432,0;3.7429,2.5603,0;3.9338,3.2411,0;5.6441,-.2696,0;
Duplicates	DB11426_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11426_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11426_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11426_p0.sdf