CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09047_p0 (8688)

Formula C₂₀H₁₉FN₄O₄

MW 398.39

InChIKey FYMHQCNFKNMJAV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

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 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.11

logP 1.61618

PSA 107.59

MR 108.546

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.09059

PM7_Total_Energy_ev -5101.65673

PM7_Electronic_Energy_ev -40735.09471

PM7_Dipole_Debye 5.50567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 375.41

PM7_COSMO_Volue_cubic_ang 445.96

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.6650770538984823

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

SMILES C(#N)c1c2c(cc(c1N3CC4C(C3)OCCN4)F)c(=O)c(cn2C5CC5)C(=O)O

Canonical_SMILES N#Cc1c(N2C[C@H]3[C@H](C2)NCCO3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1

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/h27H

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)/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:12,13,14,17,2,1,8,15,16,18,4,3,10,7,19,20,5,6,9,11,29,21,22,24,23,25,28,26,27/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/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;s28;/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;-2.2129,4.0203,0;5.6441,-.2695,0;

Duplicates DB09047_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p0.sdf

Formula	C₂₀H₁₉FN₄O₄
MW	398.39
InChIKey	FYMHQCNFKNMJAV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
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	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.11
logP	1.61618
PSA	107.59
MR	108.546
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.09059
PM7_Total_Energy_ev	-5101.65673
PM7_Electronic_Energy_ev	-40735.09471
PM7_Dipole_Debye	5.50567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	375.41
PM7_COSMO_Volue_cubic_ang	445.96
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.6650770538984823
OPENEYE_Name	7-[(4~{a}~{S},6~{R},7~{a}~{S})-3,4,4~{a},5,7,7~{a}-hexahydro-2~{H}-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	C(#N)c1c2c(cc(c1N3CC4C(C3)OCCN4)F)c(=O)c(cn2C5CC5)C(=O)O
Canonical_SMILES	N#Cc1c(N2C[C@H]3[C@H](C2)NCCO3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
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/h27H
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)/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:12,13,14,17,2,1,8,15,16,18,4,3,10,7,19,20,5,6,9,11,29,21,22,24,23,25,28,26,27/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/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;s28;/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;-2.2129,4.0203,0;5.6441,-.2695,0;
Duplicates	DB09047_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09047_p0.sdf