CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00218_p7 (154)

Formula C₂₁H₂₄FN₃O₄

MW 401.44

InChIKey FABPRXSRWADJSP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 2.9785

PSA 88.38

MR 115.008

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.72156

PM7_Total_Energy_ev -5103.53066

PM7_Electronic_Energy_ev -43458.40363

PM7_Dipole_Debye 46.94489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.649

PM7_LUMO_Energy_ev -1.922

PM7_COSMO_Area_square_ang 381.65

PM7_COSMO_Volue_cubic_ang 464.49

PM7_Electron_Affinity_ev 1.922

PM7_Ionization_Energy_ev 6.649

PM7_Energy_Gap_ev 4.727

PM7_Global_Hardness_ev 2.3635

PM7_Global_Softness_ev 0.4231013327691982

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -0.590875

PM7_Electrophilicity_ev 3.8852359318806853

OPENEYE_Name 7-[(4~{a}~{S},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CC4CCC[NH2+]C4C3)OC)n(cc(c2=O)C(=O)[O-])C5CC5

Canonical_SMILES COc1c(c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)N1C[C@@H]2[C@H](C1)CCC[NH2+]2

InChI 1/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/f/h23H

InChI_3D 1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/p+1/t11-,16+/m0/s1

AuxInfo 1/1/N:21,11,12,13,14,15,1,16,7,17,18,19,2,9,6,20,3,4,8,5,10,29,22,24,23,25,26,27,28/E:(4,5)(27,28)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NNOOO-OFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;s13;s11;;;s12s16;s13s14;s17s18;;s15s20;s3s7s19;s4s16s17;d8;d10;s10;s5s21;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-4.1179,3.9509,0;-3.1123,3.9597,0;3.6046,3.4343,0;2.9644,4.2025,0;-4.6183,3.0784,0;-1.6264,2.8806,0;-2.437,1.4671,0;-2.612,3.0873,0;2.6176,3.2625,0;-3.113,2.2136,0;.0047,3.7685,0;-4.113,2.2147,0;2.6125,1.5125,0;-1.5181,1.8794,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-4.5886,4.1196,0;-4.0345,4.4439,0;-3.2015,4.4517,0;-2.6426,4.1311,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.9998,2.7552,0;-5.0026,3.3983,0;-1.5756,3.378,0;-1.1264,2.882,0;-2.1858,1.0348,0;-2.8407,1.1721,0;-3.112,3.0873,0;2.1255,3.3511,0;-2.6159,2.2673,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-4.0256,1.7224,0;-4.5823,2.042,0;

Duplicates DB00218_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00218_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00218_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00218_p7.sdf

Formula	C₂₁H₂₄FN₃O₄
MW	401.44
InChIKey	FABPRXSRWADJSP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	2.9785
PSA	88.38
MR	115.008
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.72156
PM7_Total_Energy_ev	-5103.53066
PM7_Electronic_Energy_ev	-43458.40363
PM7_Dipole_Debye	46.94489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.649
PM7_LUMO_Energy_ev	-1.922
PM7_COSMO_Area_square_ang	381.65
PM7_COSMO_Volue_cubic_ang	464.49
PM7_Electron_Affinity_ev	1.922
PM7_Ionization_Energy_ev	6.649
PM7_Energy_Gap_ev	4.727
PM7_Global_Hardness_ev	2.3635
PM7_Global_Softness_ev	0.4231013327691982
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-0.590875
PM7_Electrophilicity_ev	3.8852359318806853
OPENEYE_Name	7-[(4~{a}~{S},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CC4CCC[NH2+]C4C3)OC)n(cc(c2=O)C(=O)[O-])C5CC5
Canonical_SMILES	COc1c(c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)N1C[C@@H]2[C@H](C1)CCC[NH2+]2
InChI	1/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/f/h23H
InChI_3D	1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/p+1/t11-,16+/m0/s1
AuxInfo	1/1/N:21,11,12,13,14,15,1,16,7,17,18,19,2,9,6,20,3,4,8,5,10,29,22,24,23,25,26,27,28/E:(4,5)(27,28)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NNOOO-OFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;s13;s11;;;s12s16;s13s14;s17s18;;s15s20;s3s7s19;s4s16s17;d8;d10;s10;s5s21;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-4.1179,3.9509,0;-3.1123,3.9597,0;3.6046,3.4343,0;2.9644,4.2025,0;-4.6183,3.0784,0;-1.6264,2.8806,0;-2.437,1.4671,0;-2.612,3.0873,0;2.6176,3.2625,0;-3.113,2.2136,0;.0047,3.7685,0;-4.113,2.2147,0;2.6125,1.5125,0;-1.5181,1.8794,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-4.5886,4.1196,0;-4.0345,4.4439,0;-3.2015,4.4517,0;-2.6426,4.1311,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.9998,2.7552,0;-5.0026,3.3983,0;-1.5756,3.378,0;-1.1264,2.882,0;-2.1858,1.0348,0;-2.8407,1.1721,0;-3.112,3.0873,0;2.1255,3.3511,0;-2.6159,2.2673,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-4.0256,1.7224,0;-4.5823,2.042,0;
Duplicates	DB00218_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00218_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00218_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00218_p7.sdf