CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108828_p0 (9456)

Formula C₂₀H₂₂FN₃O₄

MW 387.41

InChIKey SIZJCSXJGWUWFD-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP 2.3742

PSA 83.8

MR 109.238

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.3968

PM7_Total_Energy_ev -4958.37256

PM7_Electronic_Energy_ev -40524.64776

PM7_Dipole_Debye 10.87329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.054

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 367.71

PM7_COSMO_Volue_cubic_ang 429.07

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 8.054

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 2.533905921938089

OPENEYE_Name (2~{S})-6-[(4~{a}~{R},7~{a}~{R})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-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-carboxylic acid

SMILES c1c2c3c(c(c1F)N4CC5CCCNC5C4)OCC(n3cc(c2=O)C(=O)O)C

Canonical_SMILES Fc1cc2c(=O)c(cn3c2c(c1N1C[C@H]2[C@@H](C1)CCCN2)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/h26H

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)/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:20,11,12,13,1,14,7,15,16,19,17,2,9,6,18,3,4,8,5,10,28,21,23,22,24,27,25,26/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-2.6654,1.3836,0;3.1175,2.4134,0;2.7749,4.32,0;3.7107,3.9677,0;3.419,4.6118,0;-3.7114,1.408,0;5.6441,-.2696,0;

Duplicates CHEMBL108828_p0;CHEMBL320517_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p0.sdf

Formula	C₂₀H₂₂FN₃O₄
MW	387.41
InChIKey	SIZJCSXJGWUWFD-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	2.3742
PSA	83.8
MR	109.238
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.3968
PM7_Total_Energy_ev	-4958.37256
PM7_Electronic_Energy_ev	-40524.64776
PM7_Dipole_Debye	10.87329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.054
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	367.71
PM7_COSMO_Volue_cubic_ang	429.07
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	8.054
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	2.533905921938089
OPENEYE_Name	(2~{S})-6-[(4~{a}~{R},7~{a}~{R})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-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-carboxylic acid
SMILES	c1c2c3c(c(c1F)N4CC5CCCNC5C4)OCC(n3cc(c2=O)C(=O)O)C
Canonical_SMILES	Fc1cc2c(=O)c(cn3c2c(c1N1C[C@H]2[C@@H](C1)CCCN2)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/h26H
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)/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:20,11,12,13,1,14,7,15,16,19,17,2,9,6,18,3,4,8,5,10,28,21,23,22,24,27,25,26/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-2.6654,1.3836,0;3.1175,2.4134,0;2.7749,4.32,0;3.7107,3.9677,0;3.419,4.6118,0;-3.7114,1.408,0;5.6441,-.2696,0;
Duplicates	CHEMBL108828_p0;CHEMBL320517_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108828_p0.sdf