CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105366_p7 (5565)

Formula C₁₉H₂₀FN₃O₃

MW 357.39

InChIKey XUZDDRQKYFTJTG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 1.0641

PSA 89.66

MR 99.3164

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.56735

PM7_Total_Energy_ev -4507.07905

PM7_Electronic_Energy_ev -35106.35493

PM7_Dipole_Debye 53.95939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.608

PM7_LUMO_Energy_ev -2.443

PM7_COSMO_Area_square_ang 350.35

PM7_COSMO_Volue_cubic_ang 406.89

PM7_Electron_Affinity_ev 2.443

PM7_Ionization_Energy_ev 6.608

PM7_Energy_Gap_ev 4.165

PM7_Global_Hardness_ev 2.0825

PM7_Global_Softness_ev 0.4801920768307323

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -0.520625

PM7_Electrophilicity_ev 4.917202941176471

OPENEYE_Name 8-[(1~{S},5~{R})-6-azaniumyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5C(C4)C5[NH3+])F)C(=O)[O-]

Canonical_SMILES Fc1cn2c(c(c1N1C[C@@H]3[C@H](C1)[C@H]3[NH3+])C)c(cc(c2=O)C(=O)O)C1CC1

InChI 1/C19H20FN3O3/c1-8-16-10(9-2-3-9)4-11(19(25)26)18(24)23(16)7-14(20)17(8)22-5-12-13(6-22)15(12)21/h4,7,9,12-13,15H,2-3,5-6,21H2,1H3,(H,25,26)/f/h21H

InChI_3D 1S/C19H20FN3O3/c1-8-16-10(9-2-3-9)4-11(19(25)26)18(24)23(16)7-14(20)17(8)22-5-12-13(6-22)15(12)21/h4,7,9,12-13,15H,2-3,5-6,21H2,1H3,(H,25,26)/p+1/t12-,13+,15+

AuxInfo 1/1/N:19,11,12,1,13,14,2,5,15,4,3,16,17,8,18,6,7,9,10,26,22,21,20,23,24,25/E:(2,3)(5,6)(12,13)(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13;s14s16;s16s17;s5;s2s6s9;s7s13s14;s18;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s22;s22;s22;/rC:;2.5959,-1.5215,0;-.0051,-1.0055,0;.8685,.5011,0;2.6077,.4925,0;1.7375,-.0088,0;3.4775,-.0189,0;3.4717,-1.026,0;.8584,-1.5098,0;-.8736,-1.5011,0;-.111,2.4294,0;.5343,3.1933,0;5.9098,.4328,0;5.1104,1.8395,0;.8749,2.2511,0;6.584,1.1713,0;6.0899,2.0407,0;7.0899,2.034,0;2.6121,1.4925,0;1.7315,-1.0158,0;4.999,.8457,0;8.0273,1.6857,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;4.3341,-1.5323,0;-.4323,.2512,0;2.5923,-2.0215,0;-.5431,2.681,0;-.2839,1.9602,0;.968,3.4422,0;.2141,3.5773,0;5.6569,.0015,0;6.3123,.1362,0;5.0616,2.3372,0;4.6104,1.843,0;1.3676,2.3365,0;6.9865,.8747,0;6.041,2.5384,0;7.18,2.5258,0;2.1121,1.4947,0;3.1121,1.4903,0;2.6144,1.9925,0;7.8531,1.217,0;8.2014,2.1543,0;8.4959,1.5115,0;

Duplicates CHEMBL105366_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p7.sdf

Formula	C₁₉H₂₀FN₃O₃
MW	357.39
InChIKey	XUZDDRQKYFTJTG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	1.0641
PSA	89.66
MR	99.3164
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.56735
PM7_Total_Energy_ev	-4507.07905
PM7_Electronic_Energy_ev	-35106.35493
PM7_Dipole_Debye	53.95939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.608
PM7_LUMO_Energy_ev	-2.443
PM7_COSMO_Area_square_ang	350.35
PM7_COSMO_Volue_cubic_ang	406.89
PM7_Electron_Affinity_ev	2.443
PM7_Ionization_Energy_ev	6.608
PM7_Energy_Gap_ev	4.165
PM7_Global_Hardness_ev	2.0825
PM7_Global_Softness_ev	0.4801920768307323
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-0.520625
PM7_Electrophilicity_ev	4.917202941176471
OPENEYE_Name	8-[(1~{S},5~{R})-6-azaniumyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5C(C4)C5[NH3+])F)C(=O)[O-]
Canonical_SMILES	Fc1cn2c(c(c1N1C[C@@H]3[C@H](C1)[C@H]3[NH3+])C)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C19H20FN3O3/c1-8-16-10(9-2-3-9)4-11(19(25)26)18(24)23(16)7-14(20)17(8)22-5-12-13(6-22)15(12)21/h4,7,9,12-13,15H,2-3,5-6,21H2,1H3,(H,25,26)/f/h21H
InChI_3D	1S/C19H20FN3O3/c1-8-16-10(9-2-3-9)4-11(19(25)26)18(24)23(16)7-14(20)17(8)22-5-12-13(6-22)15(12)21/h4,7,9,12-13,15H,2-3,5-6,21H2,1H3,(H,25,26)/p+1/t12-,13+,15+
AuxInfo	1/1/N:19,11,12,1,13,14,2,5,15,4,3,16,17,8,18,6,7,9,10,26,22,21,20,23,24,25/E:(2,3)(5,6)(12,13)(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13;s14s16;s16s17;s5;s2s6s9;s7s13s14;s18;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s22;s22;s22;/rC:;2.5959,-1.5215,0;-.0051,-1.0055,0;.8685,.5011,0;2.6077,.4925,0;1.7375,-.0088,0;3.4775,-.0189,0;3.4717,-1.026,0;.8584,-1.5098,0;-.8736,-1.5011,0;-.111,2.4294,0;.5343,3.1933,0;5.9098,.4328,0;5.1104,1.8395,0;.8749,2.2511,0;6.584,1.1713,0;6.0899,2.0407,0;7.0899,2.034,0;2.6121,1.4925,0;1.7315,-1.0158,0;4.999,.8457,0;8.0273,1.6857,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;4.3341,-1.5323,0;-.4323,.2512,0;2.5923,-2.0215,0;-.5431,2.681,0;-.2839,1.9602,0;.968,3.4422,0;.2141,3.5773,0;5.6569,.0015,0;6.3123,.1362,0;5.0616,2.3372,0;4.6104,1.843,0;1.3676,2.3365,0;6.9865,.8747,0;6.041,2.5384,0;7.18,2.5258,0;2.1121,1.4947,0;3.1121,1.4903,0;2.6144,1.9925,0;7.8531,1.217,0;8.2014,2.1543,0;8.4959,1.5115,0;
Duplicates	CHEMBL105366_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p7.sdf