CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11774_p7 (9480)

Formula C₁₆H₁₅FN₂O₄

MW 318.31

InChIKey XAGMUUZPGZWTRP-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 1.0232

PSA 96.17

MR 81.8864

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.18625

PM7_Total_Energy_ev -4182.79313

PM7_Electronic_Energy_ev -29921.21716

PM7_Dipole_Debye 37.31124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.161

PM7_LUMO_Energy_ev -1.855

PM7_COSMO_Area_square_ang 306.38

PM7_COSMO_Volue_cubic_ang 353.46

PM7_Electron_Affinity_ev 1.855

PM7_Ionization_Energy_ev 7.161

PM7_Energy_Gap_ev 5.306

PM7_Global_Hardness_ev 2.653

PM7_Global_Softness_ev 0.3769317753486619

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -0.66325

PM7_Electrophilicity_ev 3.8300158311345647

OPENEYE_Name (2~{S})-6-(1-azaniumylcyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylate

SMILES c1c2c3c(c(c1F)C4(CC4)[NH3+])OCC(n3cc(c2=O)C(=O)[O-])C

Canonical_SMILES OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1([NH3+])CC1)F

InChI 1/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/f/h18H

InChI_3D 1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/p+1/t7-/m0/s1

AuxInfo 1/1/N:16,11,12,1,7,13,14,2,9,6,3,4,8,5,10,15,23,18,17,19,20,22,21/E:(2,3)(21,22)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNN+OOOO-FHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;;s2;d7s8;s9;;s11;;s13;s3s11s12;s14;s4s7s14;s15;d8;d10;s5s13;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s18;s18;s18;/rC:.8707,-.4993,0;1.7371,0,0;0,1.0089,0;1.7393,1.0052,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.3437,-.5123,0;-1.1789,2.8221,0;-2.1633,2.6459,0;1.7576,3.0193,0;2.6262,2.5061,0;-1.5181,1.8794,0;3.2428,4.1439,0;2.6132,1.498,0;-2.64,.5363,0;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;-1.1804,3.3221,0;-.6862,2.7369,0;-2.5958,2.3951,0;-2.3354,3.1154,0;1.4406,3.406,0;2.0831,3.3988,0;3.1175,2.4134,0;2.7749,4.32,0;3.7107,3.9677,0;3.419,4.6118,0;-2.2563,.2158,0;-3.0237,.8569,0;-2.9605,.1526,0;

Duplicates DB11774_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11774_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11774_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11774_p7.sdf

Formula	C₁₆H₁₅FN₂O₄
MW	318.31
InChIKey	XAGMUUZPGZWTRP-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	1.0232
PSA	96.17
MR	81.8864
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.18625
PM7_Total_Energy_ev	-4182.79313
PM7_Electronic_Energy_ev	-29921.21716
PM7_Dipole_Debye	37.31124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.161
PM7_LUMO_Energy_ev	-1.855
PM7_COSMO_Area_square_ang	306.38
PM7_COSMO_Volue_cubic_ang	353.46
PM7_Electron_Affinity_ev	1.855
PM7_Ionization_Energy_ev	7.161
PM7_Energy_Gap_ev	5.306
PM7_Global_Hardness_ev	2.653
PM7_Global_Softness_ev	0.3769317753486619
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-0.66325
PM7_Electrophilicity_ev	3.8300158311345647
OPENEYE_Name	(2~{S})-6-(1-azaniumylcyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILES	c1c2c3c(c(c1F)C4(CC4)[NH3+])OCC(n3cc(c2=O)C(=O)[O-])C
Canonical_SMILES	OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1([NH3+])CC1)F
InChI	1/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/f/h18H
InChI_3D	1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/p+1/t7-/m0/s1
AuxInfo	1/1/N:16,11,12,1,7,13,14,2,9,6,3,4,8,5,10,15,23,18,17,19,20,22,21/E:(2,3)(21,22)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNN+OOOO-FHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;;s2;d7s8;s9;;s11;;s13;s3s11s12;s14;s4s7s14;s15;d8;d10;s5s13;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s18;s18;s18;/rC:.8707,-.4993,0;1.7371,0,0;0,1.0089,0;1.7393,1.0052,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.3437,-.5123,0;-1.1789,2.8221,0;-2.1633,2.6459,0;1.7576,3.0193,0;2.6262,2.5061,0;-1.5181,1.8794,0;3.2428,4.1439,0;2.6132,1.498,0;-2.64,.5363,0;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;-1.1804,3.3221,0;-.6862,2.7369,0;-2.5958,2.3951,0;-2.3354,3.1154,0;1.4406,3.406,0;2.0831,3.3988,0;3.1175,2.4134,0;2.7749,4.32,0;3.7107,3.9677,0;3.419,4.6118,0;-2.2563,.2158,0;-3.0237,.8569,0;-2.9605,.1526,0;
Duplicates	DB11774_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11774_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11774_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11774_p7.sdf