CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105366_p0 (5564)

Formula C₁₉H₂₀FN₃O₃

MW 357.39

InChIKey XUZDDRQKYFTJTG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

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 -1.02

logP 2.4812

PSA 88.04

MR 98.0587

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.19072

PM7_Total_Energy_ev -4511.0176

PM7_Electronic_Energy_ev -35053.02492

PM7_Dipole_Debye 6.97255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 350.2

PM7_COSMO_Volue_cubic_ang 408.34

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 3.0828930510314874

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

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5C(C4)C5N)F)C(=O)O

Canonical_SMILES N[C@@H]1[C@@H]2[C@H]1CN(C2)c1c(F)cn2c(c1C)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/h25H

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)/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:19,11,12,1,13,14,2,5,15,4,3,16,17,8,18,6,7,9,10,26,22,21,20,23,25,24/E:(2,3)(5,6)(12,13)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/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;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;4.4584,1.469,0;5.2578,.0623,0;.8722,1.5011,0;5.4378,1.6702,0;5.9319,.8008,0;6.4379,1.6633,0;2.6155,2.2425,0;1.7315,-1.0158,0;4.3469,.4752,0;6.6184,2.6469,0;.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;3.9584,1.4724,0;4.4095,1.9666,0;5.6603,-.2344,0;5.0048,-.369,0;1.3648,1.5865,0;5.389,2.1678,0;6.3344,.5041,0;6.9066,1.489,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;6.2376,2.9709,0;7.0894,2.8147,0;-1.3129,-2.7489,0;

Duplicates CHEMBL105366_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p0.sdf

Formula	C₁₉H₂₀FN₃O₃
MW	357.39
InChIKey	XUZDDRQKYFTJTG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
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	-1.02
logP	2.4812
PSA	88.04
MR	98.0587
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.19072
PM7_Total_Energy_ev	-4511.0176
PM7_Electronic_Energy_ev	-35053.02492
PM7_Dipole_Debye	6.97255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	350.2
PM7_COSMO_Volue_cubic_ang	408.34
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	3.0828930510314874
OPENEYE_Name	8-[(1~{S},5~{R})-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5C(C4)C5N)F)C(=O)O
Canonical_SMILES	N[C@@H]1[C@@H]2[C@H]1CN(C2)c1c(F)cn2c(c1C)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/h25H
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)/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:19,11,12,1,13,14,2,5,15,4,3,16,17,8,18,6,7,9,10,26,22,21,20,23,25,24/E:(2,3)(5,6)(12,13)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/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;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;4.4584,1.469,0;5.2578,.0623,0;.8722,1.5011,0;5.4378,1.6702,0;5.9319,.8008,0;6.4379,1.6633,0;2.6155,2.2425,0;1.7315,-1.0158,0;4.3469,.4752,0;6.6184,2.6469,0;.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;3.9584,1.4724,0;4.4095,1.9666,0;5.6603,-.2344,0;5.0048,-.369,0;1.3648,1.5865,0;5.389,2.1678,0;6.3344,.5041,0;6.9066,1.489,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;6.2376,2.9709,0;7.0894,2.8147,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL105366_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105366_p0.sdf