CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105145_p7 (5348)

Formula C₁₉H₂₂FN₃O₃

MW 359.4

InChIKey JJKOQKOYPJVYBX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

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 0.25

logP 1.5967

PSA 89.66

MR 101.43

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.67961

PM7_Total_Energy_ev -4535.79718

PM7_Electronic_Energy_ev -36170.87643

PM7_Dipole_Debye 48.69258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.77

PM7_LUMO_Energy_ev -2.178

PM7_COSMO_Area_square_ang 355.1

PM7_COSMO_Volue_cubic_ang 424.57

PM7_Electron_Affinity_ev 2.178

PM7_Ionization_Energy_ev 6.77

PM7_Energy_Gap_ev 4.592

PM7_Global_Hardness_ev 2.296

PM7_Global_Softness_ev 0.4355400696864111

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -0.574

PM7_Electrophilicity_ev 4.359032229965157

OPENEYE_Name 8-[(1~{R},2~{R},4~{S})-4-azaniumyl-2-methyl-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC(CC4C)[NH3+])F)C(=O)[O-]

Canonical_SMILES C[C@@H]1C[C@@H](CN1c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1)[NH3+]

InChI 1/C19H22FN3O3/c1-9-5-12(21)7-22(9)17-10(2)16-13(11-3-4-11)6-14(19(25)26)18(24)23(16)8-15(17)20/h6,8-9,11-12H,3-5,7,21H2,1-2H3,(H,25,26)/f/h21H

InChI_3D 1S/C19H22FN3O3/c1-9-5-12(21)7-22(9)17-10(2)16-13(11-3-4-11)6-14(19(25)26)18(24)23(16)8-15(17)20/h6,8-9,11-12H,3-5,7,21H2,1-2H3,(H,25,26)/p+1/t9-,12+/m1/s1

AuxInfo 1/1/N:19,18,11,12,13,1,14,2,17,5,15,16,4,3,8,6,7,9,10,26,22,21,20,23,24,25/E:(3,4)(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13s14;s13;s5;s17;s2s6s9;s7s14s17;s16;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;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;-.1137,1.6794,0;.5316,2.4433,0;5.936,.7995,0;4.4607,1.4733,0;.8722,1.5011,0;5.4425,1.671,0;5.2588,.0638,0;2.6155,2.2425,0;6.6653,-.9775,0;1.7315,-1.0158,0;4.3469,.4752,0;4.9184,3.3406,0;.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;-.5458,1.931,0;-.2866,1.2102,0;.9652,2.6922,0;.2113,2.8273,0;6.3432,1.0896,0;6.2668,.4245,0;3.9607,1.478,0;4.4134,1.9711,0;1.3648,1.5865,0;5.9012,1.8701,0;5.0058,-.3675,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;6.9628,-.5756,0;6.3678,-1.3794,0;7.0672,-1.275,0;4.4413,3.1909,0;5.3954,3.4904,0;4.7686,3.8177,0;

Duplicates CHEMBL105145_p7;CHEMBL420286_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p7.sdf

Formula	C₁₉H₂₂FN₃O₃
MW	359.4
InChIKey	JJKOQKOYPJVYBX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
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	0.25
logP	1.5967
PSA	89.66
MR	101.43
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.67961
PM7_Total_Energy_ev	-4535.79718
PM7_Electronic_Energy_ev	-36170.87643
PM7_Dipole_Debye	48.69258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.77
PM7_LUMO_Energy_ev	-2.178
PM7_COSMO_Area_square_ang	355.1
PM7_COSMO_Volue_cubic_ang	424.57
PM7_Electron_Affinity_ev	2.178
PM7_Ionization_Energy_ev	6.77
PM7_Energy_Gap_ev	4.592
PM7_Global_Hardness_ev	2.296
PM7_Global_Softness_ev	0.4355400696864111
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-0.574
PM7_Electrophilicity_ev	4.359032229965157
OPENEYE_Name	8-[(1~{R},2~{R},4~{S})-4-azaniumyl-2-methyl-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC(CC4C)[NH3+])F)C(=O)[O-]
Canonical_SMILES	C[C@@H]1C[C@@H](CN1c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1)[NH3+]
InChI	1/C19H22FN3O3/c1-9-5-12(21)7-22(9)17-10(2)16-13(11-3-4-11)6-14(19(25)26)18(24)23(16)8-15(17)20/h6,8-9,11-12H,3-5,7,21H2,1-2H3,(H,25,26)/f/h21H
InChI_3D	1S/C19H22FN3O3/c1-9-5-12(21)7-22(9)17-10(2)16-13(11-3-4-11)6-14(19(25)26)18(24)23(16)8-15(17)20/h6,8-9,11-12H,3-5,7,21H2,1-2H3,(H,25,26)/p+1/t9-,12+/m1/s1
AuxInfo	1/1/N:19,18,11,12,13,1,14,2,17,5,15,16,4,3,8,6,7,9,10,26,22,21,20,23,24,25/E:(3,4)(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13s14;s13;s5;s17;s2s6s9;s7s14s17;s16;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;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;-.1137,1.6794,0;.5316,2.4433,0;5.936,.7995,0;4.4607,1.4733,0;.8722,1.5011,0;5.4425,1.671,0;5.2588,.0638,0;2.6155,2.2425,0;6.6653,-.9775,0;1.7315,-1.0158,0;4.3469,.4752,0;4.9184,3.3406,0;.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;-.5458,1.931,0;-.2866,1.2102,0;.9652,2.6922,0;.2113,2.8273,0;6.3432,1.0896,0;6.2668,.4245,0;3.9607,1.478,0;4.4134,1.9711,0;1.3648,1.5865,0;5.9012,1.8701,0;5.0058,-.3675,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;6.9628,-.5756,0;6.3678,-1.3794,0;7.0672,-1.275,0;4.4413,3.1909,0;5.3954,3.4904,0;4.7686,3.8177,0;
Duplicates	CHEMBL105145_p7;CHEMBL420286_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p7.sdf