CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108828_p7 (9457)

Formula C₂₀H₂₂FN₃O₄

MW 387.41

InChIKey SIZJCSXJGWUWFD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

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 -0.78

logP 2.5884

PSA 88.38

MR 110.201

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.21956

PM7_Total_Energy_ev -4955.14132

PM7_Electronic_Energy_ev -40898.51834

PM7_Dipole_Debye 47.19909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.684

PM7_LUMO_Energy_ev -1.886

PM7_COSMO_Area_square_ang 364.78

PM7_COSMO_Volue_cubic_ang 432.1

PM7_Electron_Affinity_ev 1.886

PM7_Ionization_Energy_ev 6.684

PM7_Energy_Gap_ev 4.798

PM7_Global_Hardness_ev 2.399

PM7_Global_Softness_ev 0.4168403501458941

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -0.59975

PM7_Electrophilicity_ev 3.826849729053772

OPENEYE_Name (2~{S})-6-[(4~{a}~{R},6~{R},7~{a}~{R})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-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)N4CC5CCC[NH2+]C5C4)OCC(n3cc(c2=O)C(=O)[O-])C

Canonical_SMILES Fc1cc2c(=O)c(cn3c2c(c1N1C[C@H]2[C@@H](C1)CCC[NH2+]2)OC[C@@H]3C)C(=O)O

InChI 1/C20H22FN3O4/c1-10-9-28-19-16-12(18(25)13(20(26)27)7-24(10)16)5-14(21)17(19)23-6-11-3-2-4-22-15(11)8-23/h5,7,10-11,15,22H,2-4,6,8-9H2,1H3,(H,26,27)/f/h22H

InChI_3D 1S/C20H22FN3O4/c1-10-9-28-19-16-12(18(25)13(20(26)27)7-24(10)16)5-14(21)17(19)23-6-11-3-2-4-22-15(11)8-23/h5,7,10-11,15,22H,2-4,6,8-9H2,1H3,(H,26,27)/p+1/t10-,11+,15-/m0/s1

AuxInfo 1/1/N:20,11,12,13,1,14,7,15,16,19,17,2,9,6,18,3,4,8,5,10,28,21,23,22,24,25,27,26/E:(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+NNOOOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;s11;;;;s12s14;s15s17;s16;s19;s13s18;s3s7s19;s4s14s15;d8;d10;s5s16;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;/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;-3.4673,3.5778,0;-2.4617,3.5866,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;1.7576,3.0193,0;-1.9614,2.7142,0;-2.4624,1.8406,0;2.6262,2.5061,0;3.2428,4.1439,0;-3.4624,1.8416,0;2.6132,1.498,0;-.8675,1.5063,0;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;-3.938,3.7466,0;-3.3838,4.0708,0;-2.5509,4.0786,0;-1.992,3.7581,0;-4.3492,2.3821,0;-4.3519,3.0252,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;1.4406,3.406,0;2.0831,3.3988,0;-2.4614,2.7142,0;-1.9653,1.8942,0;3.1175,2.4134,0;2.7749,4.32,0;3.7107,3.9677,0;3.419,4.6118,0;-3.375,1.3493,0;-3.9317,1.669,0;

Duplicates CHEMBL108828_p7;CHEMBL320517_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p7.sdf

Formula	C₂₀H₂₂FN₃O₄
MW	387.41
InChIKey	SIZJCSXJGWUWFD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
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	-0.78
logP	2.5884
PSA	88.38
MR	110.201
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.21956
PM7_Total_Energy_ev	-4955.14132
PM7_Electronic_Energy_ev	-40898.51834
PM7_Dipole_Debye	47.19909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.684
PM7_LUMO_Energy_ev	-1.886
PM7_COSMO_Area_square_ang	364.78
PM7_COSMO_Volue_cubic_ang	432.1
PM7_Electron_Affinity_ev	1.886
PM7_Ionization_Energy_ev	6.684
PM7_Energy_Gap_ev	4.798
PM7_Global_Hardness_ev	2.399
PM7_Global_Softness_ev	0.4168403501458941
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-0.59975
PM7_Electrophilicity_ev	3.826849729053772
OPENEYE_Name	(2~{S})-6-[(4~{a}~{R},6~{R},7~{a}~{R})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-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)N4CC5CCC[NH2+]C5C4)OCC(n3cc(c2=O)C(=O)[O-])C
Canonical_SMILES	Fc1cc2c(=O)c(cn3c2c(c1N1C[C@H]2[C@@H](C1)CCC[NH2+]2)OC[C@@H]3C)C(=O)O
InChI	1/C20H22FN3O4/c1-10-9-28-19-16-12(18(25)13(20(26)27)7-24(10)16)5-14(21)17(19)23-6-11-3-2-4-22-15(11)8-23/h5,7,10-11,15,22H,2-4,6,8-9H2,1H3,(H,26,27)/f/h22H
InChI_3D	1S/C20H22FN3O4/c1-10-9-28-19-16-12(18(25)13(20(26)27)7-24(10)16)5-14(21)17(19)23-6-11-3-2-4-22-15(11)8-23/h5,7,10-11,15,22H,2-4,6,8-9H2,1H3,(H,26,27)/p+1/t10-,11+,15-/m0/s1
AuxInfo	1/1/N:20,11,12,13,1,14,7,15,16,19,17,2,9,6,18,3,4,8,5,10,28,21,23,22,24,25,27,26/E:(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+NNOOOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;s11;;;;s12s14;s15s17;s16;s19;s13s18;s3s7s19;s4s14s15;d8;d10;s5s16;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;/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;-3.4673,3.5778,0;-2.4617,3.5866,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;1.7576,3.0193,0;-1.9614,2.7142,0;-2.4624,1.8406,0;2.6262,2.5061,0;3.2428,4.1439,0;-3.4624,1.8416,0;2.6132,1.498,0;-.8675,1.5063,0;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;-3.938,3.7466,0;-3.3838,4.0708,0;-2.5509,4.0786,0;-1.992,3.7581,0;-4.3492,2.3821,0;-4.3519,3.0252,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;1.4406,3.406,0;2.0831,3.3988,0;-2.4614,2.7142,0;-1.9653,1.8942,0;3.1175,2.4134,0;2.7749,4.32,0;3.7107,3.9677,0;3.419,4.6118,0;-3.375,1.3493,0;-3.9317,1.669,0;
Duplicates	CHEMBL108828_p7;CHEMBL320517_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p7.sdf