CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105210_p0 (5402)

Formula C₁₉H₂₂FN₃O₄

MW 375.4

InChIKey OONBFUUKWHOVMZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP 2.2502

PSA 97.27

MR 101.258

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.54639

PM7_Total_Energy_ev -4833.9847

PM7_Electronic_Energy_ev -38221.71556

PM7_Dipole_Debye 8.40407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 371.22

PM7_COSMO_Volue_cubic_ang 437.28

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 3.189248711165378

OPENEYE_Name 8-[(3~{R},4~{R})-3-amino-4-methoxy-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(C(C4)OC)N)F)C(=O)O

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

InChI 1/C19H22FN3O4/c1-9-16-11(10-3-4-10)5-12(19(25)26)18(24)23(16)6-13(20)17(9)22-7-14(21)15(8-22)27-2/h5-6,10,14-15H,3-4,7-8,21H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C19H22FN3O4/c1-9-16-11(10-3-4-10)5-12(19(25)26)18(24)23(16)6-13(20)17(9)22-7-14(21)15(8-22)27-2/h5-6,10,14-15H,3-4,7-8,21H2,1-2H3,(H,25,26)/t14-,15-/m1/s1

AuxInfo 1/1/N:18,19,11,12,1,2,13,14,5,15,4,3,8,16,17,6,7,9,10,27,22,21,20,23,24,25,26/E:(3,4)(25,26)/F:18,19,11,12,1,2,13,14,5,15,4,3,8,16,17,6,7,9,10,27,22,21,20,23,25,24,26/E:(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13;s14s16;s5;;s2s6s9;s7s13s14;s16;d9;d10;s10;s17s19;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;5.9109,.4343,0;5.1127,1.8438,0;.8722,1.5011,0;6.5881,1.17,0;6.0946,2.0415,0;2.6155,2.2425,0;5.4956,3.9497,0;1.7315,-1.0158,0;4.999,.8457,0;8.0133,2.1855,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;5.7951,2.9956,0;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;6.3127,.1368,0;5.6579,.0031,0;4.6128,1.8486,0;5.0655,2.3416,0;1.3648,1.5865,0;6.9189,.7951,0;6.5532,2.2407,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;5.0185,3.7999,0;5.9726,4.0995,0;5.3458,4.4267,0;7.9656,2.6833,0;8.4682,1.9779,0;-1.3129,-2.7489,0;

Duplicates CHEMBL105210_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105210_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105210_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105210_p0.sdf

Formula	C₁₉H₂₂FN₃O₄
MW	375.4
InChIKey	OONBFUUKWHOVMZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	2.2502
PSA	97.27
MR	101.258
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.54639
PM7_Total_Energy_ev	-4833.9847
PM7_Electronic_Energy_ev	-38221.71556
PM7_Dipole_Debye	8.40407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	371.22
PM7_COSMO_Volue_cubic_ang	437.28
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	3.189248711165378
OPENEYE_Name	8-[(3~{R},4~{R})-3-amino-4-methoxy-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(C(C4)OC)N)F)C(=O)O
Canonical_SMILES	CO[C@@H]1CN(C[C@H]1N)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C19H22FN3O4/c1-9-16-11(10-3-4-10)5-12(19(25)26)18(24)23(16)6-13(20)17(9)22-7-14(21)15(8-22)27-2/h5-6,10,14-15H,3-4,7-8,21H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C19H22FN3O4/c1-9-16-11(10-3-4-10)5-12(19(25)26)18(24)23(16)6-13(20)17(9)22-7-14(21)15(8-22)27-2/h5-6,10,14-15H,3-4,7-8,21H2,1-2H3,(H,25,26)/t14-,15-/m1/s1
AuxInfo	1/1/N:18,19,11,12,1,2,13,14,5,15,4,3,8,16,17,6,7,9,10,27,22,21,20,23,24,25,26/E:(3,4)(25,26)/F:18,19,11,12,1,2,13,14,5,15,4,3,8,16,17,6,7,9,10,27,22,21,20,23,25,24,26/E:(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13;s14s16;s5;;s2s6s9;s7s13s14;s16;d9;d10;s10;s17s19;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;5.9109,.4343,0;5.1127,1.8438,0;.8722,1.5011,0;6.5881,1.17,0;6.0946,2.0415,0;2.6155,2.2425,0;5.4956,3.9497,0;1.7315,-1.0158,0;4.999,.8457,0;8.0133,2.1855,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;5.7951,2.9956,0;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;6.3127,.1368,0;5.6579,.0031,0;4.6128,1.8486,0;5.0655,2.3416,0;1.3648,1.5865,0;6.9189,.7951,0;6.5532,2.2407,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;5.0185,3.7999,0;5.9726,4.0995,0;5.3458,4.4267,0;7.9656,2.6833,0;8.4682,1.9779,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL105210_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105210_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105210_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105210_p0.sdf