CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108355_p7 (8921)

Formula C₂₀H₂₂F₃N₃O₃

MW 409.41

InChIKey LHMUVESDFKNEQT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 3.1151

PSA 79.15

MR 110.732

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.03461

PM7_Total_Energy_ev -5590.83536

PM7_Electronic_Energy_ev -44044.98363

PM7_Dipole_Debye 47.33367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.732

PM7_LUMO_Energy_ev -1.996

PM7_COSMO_Area_square_ang 382.05

PM7_COSMO_Volue_cubic_ang 454.27

PM7_Electron_Affinity_ev 1.996

PM7_Ionization_Energy_ev 6.732

PM7_Energy_Gap_ev 4.736

PM7_Global_Hardness_ev 2.368

PM7_Global_Softness_ev 0.4222972972972973

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -0.592

PM7_Electrophilicity_ev 4.021219594594594

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

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

Canonical_SMILES FCC(n1cc(C(=O)O)c(=O)c2c1cc(c(c2)F)N1C[C@@H]2[C@H](C1)CCC[NH2+]2)CF

InChI 1/C20H22F3N3O3/c21-6-12(7-22)26-9-14(20(28)29)19(27)13-4-15(23)18(5-17(13)26)25-8-11-2-1-3-24-16(11)10-25/h4-5,9,11-12,16,24H,1-3,6-8,10H2,(H,28,29)/f/h24H

InChI_3D 1S/C20H22F3N3O3/c21-6-12(7-22)26-9-14(20(28)29)19(27)13-4-15(23)18(5-17(13)26)25-8-11-2-1-3-24-16(11)10-25/h4-5,9,11-12,16,24H,1-3,6-8,10H2,(H,28,29)/p+1/t11-,16+/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,18,19,14,7,15,16,20,3,9,6,17,4,5,8,10,28,29,27,21,23,22,24,25,26/E:(6,7)(21,22)(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+NNOOO-FFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;s11;;;s12s14;s15s16;;;s18s19;s13s17;s4s7s20;s5s14s15;d8;d10;s10;s6;s18;s19;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;/rC:.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;-3.4673,3.5778,0;-2.4617,3.5866,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;-1.9614,2.7142,0;-2.4624,1.8406,0;2.6205,4.2625,0;3.6176,3.2596,0;2.6176,3.2625,0;-3.4624,1.8416,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.6234,5.2625,0;4.6176,3.2567,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-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;-2.4614,2.7142,0;-1.9653,1.8942,0;3.1205,4.261,0;2.1205,4.2639,0;3.6191,3.7596,0;3.6161,2.7596,0;2.1176,3.2639,0;-3.375,1.3493,0;-3.9317,1.669,0;

Duplicates CHEMBL108355_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108355_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108355_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108355_p7.sdf

Formula	C₂₀H₂₂F₃N₃O₃
MW	409.41
InChIKey	LHMUVESDFKNEQT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	3.1151
PSA	79.15
MR	110.732
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.03461
PM7_Total_Energy_ev	-5590.83536
PM7_Electronic_Energy_ev	-44044.98363
PM7_Dipole_Debye	47.33367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.732
PM7_LUMO_Energy_ev	-1.996
PM7_COSMO_Area_square_ang	382.05
PM7_COSMO_Volue_cubic_ang	454.27
PM7_Electron_Affinity_ev	1.996
PM7_Ionization_Energy_ev	6.732
PM7_Energy_Gap_ev	4.736
PM7_Global_Hardness_ev	2.368
PM7_Global_Softness_ev	0.4222972972972973
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-0.592
PM7_Electrophilicity_ev	4.021219594594594
OPENEYE_Name	7-[(4~{a}~{S},6~{S},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-6-fluoro-1-[2-fluoro-1-(fluoromethyl)ethyl]-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1F)N3CC4CCC[NH2+]C4C3)n(cc(c2=O)C(=O)[O-])C(CF)CF
Canonical_SMILES	FCC(n1cc(C(=O)O)c(=O)c2c1cc(c(c2)F)N1C[C@@H]2[C@H](C1)CCC[NH2+]2)CF
InChI	1/C20H22F3N3O3/c21-6-12(7-22)26-9-14(20(28)29)19(27)13-4-15(23)18(5-17(13)26)25-8-11-2-1-3-24-16(11)10-25/h4-5,9,11-12,16,24H,1-3,6-8,10H2,(H,28,29)/f/h24H
InChI_3D	1S/C20H22F3N3O3/c21-6-12(7-22)26-9-14(20(28)29)19(27)13-4-15(23)18(5-17(13)26)25-8-11-2-1-3-24-16(11)10-25/h4-5,9,11-12,16,24H,1-3,6-8,10H2,(H,28,29)/p+1/t11-,16+/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,18,19,14,7,15,16,20,3,9,6,17,4,5,8,10,28,29,27,21,23,22,24,25,26/E:(6,7)(21,22)(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+NNOOO-FFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;s11;;;s12s14;s15s16;;;s18s19;s13s17;s4s7s20;s5s14s15;d8;d10;s10;s6;s18;s19;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;/rC:.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;-3.4673,3.5778,0;-2.4617,3.5866,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;-1.9614,2.7142,0;-2.4624,1.8406,0;2.6205,4.2625,0;3.6176,3.2596,0;2.6176,3.2625,0;-3.4624,1.8416,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.6234,5.2625,0;4.6176,3.2567,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-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;-2.4614,2.7142,0;-1.9653,1.8942,0;3.1205,4.261,0;2.1205,4.2639,0;3.6191,3.7596,0;3.6161,2.7596,0;2.1176,3.2639,0;-3.375,1.3493,0;-3.9317,1.669,0;
Duplicates	CHEMBL108355_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108355_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108355_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108355_p7.sdf