CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09047_p7 (8689)

Formula C₂₀H₁₉FN₄O₄

MW 398.39

InChIKey FYMHQCNFKNMJAV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 1.83038

PSA 112.17

MR 109.509

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.93817

PM7_Total_Energy_ev -5098.08962

PM7_Electronic_Energy_ev -40921.37224

PM7_Dipole_Debye 49.87793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.81

PM7_LUMO_Energy_ev -2.576

PM7_COSMO_Area_square_ang 374.55

PM7_COSMO_Volue_cubic_ang 447.45

PM7_Electron_Affinity_ev 2.576

PM7_Ionization_Energy_ev 6.81

PM7_Energy_Gap_ev 4.234

PM7_Global_Hardness_ev 2.117

PM7_Global_Softness_ev 0.4723665564478035

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -0.52925

PM7_Electrophilicity_ev 5.20175932923949

OPENEYE_Name 7-[(4~{a}~{S},7~{a}~{S})-3,4,4~{a},5,7,7~{a}-hexahydro-2~{H}-pyrrolo[3,4-b][1,4]oxazin-4-ium-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylate

SMILES C(#N)c1c2c(cc(c1N3CC4C(C3)OCC[NH2+]4)F)c(=O)c(cn2C5CC5)C(=O)[O-]

Canonical_SMILES N#Cc1c(c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)N1C[C@H]2[C@H](C1)OCC[NH2+]2

InChI 1/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/f/h23H

InChI_3D 1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/p+1/t15-,16-/m0/s1

AuxInfo 1/1/N:12,13,14,17,2,1,8,15,16,18,4,3,10,7,19,20,5,6,9,11,29,21,22,24,23,25,26,28,27/E:(1,2)(27,28)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNN+NNOOOO-FHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d3s4;s3;s2d6;;s4;d8s9;s10;;s12;;;;s14;s12s13;s15;s16s19;t1;s14s19;s5s8s18;s6s15s16;d9;d11;s17s20;s11;s7;s2;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;/rC:.8707,2.5185,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.4673,3.5778,0;-.9758,2.5075,0;-1.7864,1.094,0;-3.9677,2.7053,0;2.6176,3.2625,0;-1.9614,2.7142,0;-2.4624,1.8406,0;.8707,3.5185,0;-2.4617,3.5866,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-3.4624,1.8416,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.938,3.7466,0;-3.3838,4.0708,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;-4.3492,2.3821,0;-4.3519,3.0252,0;2.1255,3.3511,0;-2.4614,2.7142,0;-2.6654,1.3836,0;-2.5509,4.0786,0;-1.992,3.7581,0;

Duplicates DB09047_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p7.sdf

Formula	C₂₀H₁₉FN₄O₄
MW	398.39
InChIKey	FYMHQCNFKNMJAV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	1.83038
PSA	112.17
MR	109.509
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.93817
PM7_Total_Energy_ev	-5098.08962
PM7_Electronic_Energy_ev	-40921.37224
PM7_Dipole_Debye	49.87793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.81
PM7_LUMO_Energy_ev	-2.576
PM7_COSMO_Area_square_ang	374.55
PM7_COSMO_Volue_cubic_ang	447.45
PM7_Electron_Affinity_ev	2.576
PM7_Ionization_Energy_ev	6.81
PM7_Energy_Gap_ev	4.234
PM7_Global_Hardness_ev	2.117
PM7_Global_Softness_ev	0.4723665564478035
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-0.52925
PM7_Electrophilicity_ev	5.20175932923949
OPENEYE_Name	7-[(4~{a}~{S},7~{a}~{S})-3,4,4~{a},5,7,7~{a}-hexahydro-2~{H}-pyrrolo[3,4-b][1,4]oxazin-4-ium-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylate
SMILES	C(#N)c1c2c(cc(c1N3CC4C(C3)OCC[NH2+]4)F)c(=O)c(cn2C5CC5)C(=O)[O-]
Canonical_SMILES	N#Cc1c(c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)N1C[C@H]2[C@H](C1)OCC[NH2+]2
InChI	1/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/f/h23H
InChI_3D	1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/p+1/t15-,16-/m0/s1
AuxInfo	1/1/N:12,13,14,17,2,1,8,15,16,18,4,3,10,7,19,20,5,6,9,11,29,21,22,24,23,25,26,28,27/E:(1,2)(27,28)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNN+NNOOOO-FHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d3s4;s3;s2d6;;s4;d8s9;s10;;s12;;;;s14;s12s13;s15;s16s19;t1;s14s19;s5s8s18;s6s15s16;d9;d11;s17s20;s11;s7;s2;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;/rC:.8707,2.5185,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.4673,3.5778,0;-.9758,2.5075,0;-1.7864,1.094,0;-3.9677,2.7053,0;2.6176,3.2625,0;-1.9614,2.7142,0;-2.4624,1.8406,0;.8707,3.5185,0;-2.4617,3.5866,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-3.4624,1.8416,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.938,3.7466,0;-3.3838,4.0708,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;-4.3492,2.3821,0;-4.3519,3.0252,0;2.1255,3.3511,0;-2.4614,2.7142,0;-2.6654,1.3836,0;-2.5509,4.0786,0;-1.992,3.7581,0;
Duplicates	DB09047_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p7.sdf