CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13772_p7 (11556)

Formula C₁₇H₁₈FN₃O₃S

MW 363.41

InChIKey NJCJBUHJQLFDSW-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.1

logP 1.9134

PSA 92.28

MR 103.217

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.07106

PM7_Total_Energy_ev -4414.00338

PM7_Electronic_Energy_ev -33348.30782

PM7_Dipole_Debye 46.94995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.789

PM7_LUMO_Energy_ev -2.328

PM7_COSMO_Area_square_ang 340.86

PM7_COSMO_Volue_cubic_ang 401.05

PM7_Electron_Affinity_ev 2.328

PM7_Ionization_Energy_ev 6.789

PM7_Energy_Gap_ev 4.461

PM7_Global_Hardness_ev 2.2305

PM7_Global_Softness_ev 0.4483299708585519

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -0.557625

PM7_Electrophilicity_ev 4.658130968392737

OPENEYE_Name 7-fluoro-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylate

SMILES c1c2c3c(c(c1F)N4CC[NH+](CC4)C)SCCn3cc(c2=O)C(=O)[O-]

Canonical_SMILES C[NH+]1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(c2=O)C(=O)O

InChI 1/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)/f/h19H

InChI_3D 1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)/p+1

AuxInfo 1/1/N:17,13,14,11,12,15,16,1,7,2,9,5,3,4,8,6,10,24,20,19,18,21,22,23,25/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNN+OOO-FSHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;;s11;s12;;s15;;s3s7s15;s4s11s12;s13s14s17;d8;d10;s10;s5;s6s16;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;/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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6262,2.5061,0;1.7576,3.0193,0;-4.3333,2.194,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.338,-1.5123,0;5.2125,-.0172,0;-.8653,-.5013,0;.8761,2.5245,0;.8712,-.9993,0;3.9176,1.2517,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.8024,2.974,0;3.1175,2.4134,0;1.4406,3.406,0;2.0831,3.3988,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;-2.7829,2.9759,0;

Duplicates DB13772_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13772_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13772_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13772_p7.sdf

Formula	C₁₇H₁₈FN₃O₃S
MW	363.41
InChIKey	NJCJBUHJQLFDSW-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.1
logP	1.9134
PSA	92.28
MR	103.217
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.07106
PM7_Total_Energy_ev	-4414.00338
PM7_Electronic_Energy_ev	-33348.30782
PM7_Dipole_Debye	46.94995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.789
PM7_LUMO_Energy_ev	-2.328
PM7_COSMO_Area_square_ang	340.86
PM7_COSMO_Volue_cubic_ang	401.05
PM7_Electron_Affinity_ev	2.328
PM7_Ionization_Energy_ev	6.789
PM7_Energy_Gap_ev	4.461
PM7_Global_Hardness_ev	2.2305
PM7_Global_Softness_ev	0.4483299708585519
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-0.557625
PM7_Electrophilicity_ev	4.658130968392737
OPENEYE_Name	7-fluoro-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILES	c1c2c3c(c(c1F)N4CC[NH+](CC4)C)SCCn3cc(c2=O)C(=O)[O-]
Canonical_SMILES	C[NH+]1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(c2=O)C(=O)O
InChI	1/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)/f/h19H
InChI_3D	1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)/p+1
AuxInfo	1/1/N:17,13,14,11,12,15,16,1,7,2,9,5,3,4,8,6,10,24,20,19,18,21,22,23,25/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNN+OOO-FSHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;;s11;s12;;s15;;s3s7s15;s4s11s12;s13s14s17;d8;d10;s10;s5;s6s16;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;/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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6262,2.5061,0;1.7576,3.0193,0;-4.3333,2.194,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.338,-1.5123,0;5.2125,-.0172,0;-.8653,-.5013,0;.8761,2.5245,0;.8712,-.9993,0;3.9176,1.2517,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.8024,2.974,0;3.1175,2.4134,0;1.4406,3.406,0;2.0831,3.3988,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;-2.7829,2.9759,0;
Duplicates	DB13772_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13772_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13772_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13772_p7.sdf