CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105145_p0 (5347)

Formula C₁₉H₂₂FN₃O₃

MW 359.4

InChIKey JJKOQKOYPJVYBX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 3.0138

PSA 88.04

MR 100.173

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.94039

PM7_Total_Energy_ev -4539.31778

PM7_Electronic_Energy_ev -36160.5422

PM7_Dipole_Debye 5.67544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 353.71

PM7_COSMO_Volue_cubic_ang 425.47

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 3.3444772666488367

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

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC(CC4C)N)F)C(=O)O

Canonical_SMILES N[C@H]1C[C@H](N(C1)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1)C

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/h25H

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)/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:19,18,11,12,13,1,14,2,17,5,15,16,4,3,8,6,7,9,10,26,22,21,20,23,25,24/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;4.4304,3.4495,0;5.2566,3.7088,0;-1.3129,-2.7489,0;

Duplicates CHEMBL105145_p0;CHEMBL420286_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p0.sdf

Formula	C₁₉H₂₂FN₃O₃
MW	359.4
InChIKey	JJKOQKOYPJVYBX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	3.0138
PSA	88.04
MR	100.173
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.94039
PM7_Total_Energy_ev	-4539.31778
PM7_Electronic_Energy_ev	-36160.5422
PM7_Dipole_Debye	5.67544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	353.71
PM7_COSMO_Volue_cubic_ang	425.47
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	3.3444772666488367
OPENEYE_Name	8-[(1~{R},2~{R},4~{S})-4-amino-2-methyl-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC(CC4C)N)F)C(=O)O
Canonical_SMILES	N[C@H]1C[C@H](N(C1)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1)C
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/h25H
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)/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:19,18,11,12,13,1,14,2,17,5,15,16,4,3,8,6,7,9,10,26,22,21,20,23,25,24/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;4.4304,3.4495,0;5.2566,3.7088,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL105145_p0;CHEMBL420286_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105145_p0.sdf