CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110709_p0 (11583)

Formula C₂₀H₂₂FN₃O₃

MW 371.41

InChIKey WLIYUISORGCVCB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 2.7557

PSA 74.57

MR 107.553

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.20693

PM7_Total_Energy_ev -4662.42762

PM7_Electronic_Energy_ev -36941.57614

PM7_Dipole_Debye 11.61891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 369.76

PM7_COSMO_Volue_cubic_ang 427.66

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 2.5333930972078593

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

SMILES c1c2c(cc(c1F)N3CC4CCCNC4C3)n(cc(c2=O)C(=O)O)C5CC5

Canonical_SMILES Fc1cc2c(=O)c(cn(c2cc1N1C[C@H]2[C@@H](C1)CCCN2)C1CC1)C(=O)O

InChI 1/C20H22FN3O3/c21-15-6-13-17(24(12-3-4-12)9-14(19(13)25)20(26)27)7-18(15)23-8-11-2-1-5-22-16(11)10-23/h6-7,9,11-12,16,22H,1-5,8,10H2,(H,26,27)/f/h26H

InChI_3D 1S/C20H22FN3O3/c21-15-6-13-17(24(12-3-4-12)9-14(19(13)25)20(26)27)7-18(15)23-8-11-2-1-5-22-16(11)10-23/h6-7,9,11-12,16,22H,1-5,8,10H2,(H,26,27)/t11-,16+/m1/s1

AuxInfo 1/1/N:11,12,13,14,15,1,2,16,7,17,18,19,3,9,6,20,4,5,8,10,27,21,23,22,24,25,26/E:(3,4)(26,27)/F:11,12,13,14,15,1,2,16,7,17,18,19,3,9,6,20,4,5,8,10,27,21,23,22,24,26,25/E:(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;s13;s11;;;s12s16;s13s14;s17s18;s15s20;s4s7s19;s5s16s17;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;/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;3.6046,3.4343,0;2.9644,4.2025,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;-1.9614,2.7142,0;2.6176,3.2625,0;-2.4624,1.8406,0;-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;.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;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-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;2.1255,3.3511,0;-2.6654,1.3836,0;-3.7114,1.408,0;5.6441,-.2695,0;

Duplicates CHEMBL110709_p0;CHEMBL321922_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110709_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110709_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110709_p0.sdf

Formula	C₂₀H₂₂FN₃O₃
MW	371.41
InChIKey	WLIYUISORGCVCB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	2.7557
PSA	74.57
MR	107.553
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.20693
PM7_Total_Energy_ev	-4662.42762
PM7_Electronic_Energy_ev	-36941.57614
PM7_Dipole_Debye	11.61891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	369.76
PM7_COSMO_Volue_cubic_ang	427.66
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	2.5333930972078593
OPENEYE_Name	7-[(4~{a}~{R},7~{a}~{R})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CC4CCCNC4C3)n(cc(c2=O)C(=O)O)C5CC5
Canonical_SMILES	Fc1cc2c(=O)c(cn(c2cc1N1C[C@H]2[C@@H](C1)CCCN2)C1CC1)C(=O)O
InChI	1/C20H22FN3O3/c21-15-6-13-17(24(12-3-4-12)9-14(19(13)25)20(26)27)7-18(15)23-8-11-2-1-5-22-16(11)10-23/h6-7,9,11-12,16,22H,1-5,8,10H2,(H,26,27)/f/h26H
InChI_3D	1S/C20H22FN3O3/c21-15-6-13-17(24(12-3-4-12)9-14(19(13)25)20(26)27)7-18(15)23-8-11-2-1-5-22-16(11)10-23/h6-7,9,11-12,16,22H,1-5,8,10H2,(H,26,27)/t11-,16+/m1/s1
AuxInfo	1/1/N:11,12,13,14,15,1,2,16,7,17,18,19,3,9,6,20,4,5,8,10,27,21,23,22,24,25,26/E:(3,4)(26,27)/F:11,12,13,14,15,1,2,16,7,17,18,19,3,9,6,20,4,5,8,10,27,21,23,22,24,26,25/E:(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;s13;s11;;;s12s16;s13s14;s17s18;s15s20;s4s7s19;s5s16s17;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;/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;3.6046,3.4343,0;2.9644,4.2025,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;-1.9614,2.7142,0;2.6176,3.2625,0;-2.4624,1.8406,0;-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;.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;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-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;2.1255,3.3511,0;-2.6654,1.3836,0;-3.7114,1.408,0;5.6441,-.2695,0;
Duplicates	CHEMBL110709_p0;CHEMBL321922_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110709_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110709_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110709_p0.sdf