CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104091_p0 (4228)

Formula C₁₇H₁₈FN₃O₃

MW 331.35

InChIKey JXBFYSXNHADFGC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP 1.8176

PSA 74.05

MR 94.409

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.81584

PM7_Total_Energy_ev -4239.40096

PM7_Electronic_Energy_ev -31099.33696

PM7_Dipole_Debye 10.63004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 328.39

PM7_COSMO_Volue_cubic_ang 374.36

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 3.3527174682698733

OPENEYE_Name 1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-quinolizine-3-carboxylic acid

SMILES c1c(c(=O)n2cc(c(cc2c1C3CC3)N4CCNCC4)F)C(=O)O

Canonical_SMILES Fc1cn2c(cc1N1CCNCC1)c(cc(c2=O)C(=O)O)C1CC1

InChI 1/C17H18FN3O3/c18-13-9-21-14(8-15(13)20-5-3-19-4-6-20)11(10-1-2-10)7-12(16(21)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)/f/h23H

InChI_3D 1S/C17H18FN3O3/c18-13-9-21-14(8-15(13)20-5-3-19-4-6-20)11(10-1-2-10)7-12(16(21)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

AuxInfo 1/1/N:11,12,13,14,15,16,1,2,3,17,5,4,8,7,6,9,10,24,18,20,19,21,22,23/E:(1,2)(3,4)(5,6)(23,24)/F:11,12,13,14,15,16,1,2,3,17,5,4,8,7,6,9,10,24,18,20,19,21,23,22/E:(1,2)(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2d5;d3s6;s4;s4;;s11;;;s13;s14;s5s11s12;s13s14;s3s7s9;s6s15s16;d9;d10;s10;s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;/rC:;2.6077,.4925,0;2.5959,-1.5215,0;-.0051,-1.0055,0;.8685,.5011,0;3.4775,-.0189,0;1.7375,-.0088,0;3.4717,-1.026,0;.8584,-1.5098,0;-.8736,-1.5011,0;-.111,2.4294,0;.5343,3.1933,0;6.0906,.4684,0;5.2335,1.9766,0;5.2167,-.0282,0;4.3596,1.48,0;.8749,2.2511,0;6.0946,1.4683,0;1.7315,-1.0158,0;4.3469,.4752,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;4.3341,-1.5323,0;-.4323,.2512,0;2.6099,.9925,0;2.5923,-2.0215,0;-.5431,2.681,0;-.2839,1.9602,0;.968,3.4422,0;.2141,3.5773,0;6.5834,.5527,0;6.2588,-.0025,0;4.915,2.3621,0;5.5582,2.3568,0;5.5362,-.4128,0;4.8942,-.4103,0;3.8663,1.3985,0;4.1927,1.9514,0;1.3676,2.3365,0;6.5293,1.7154,0;-1.3129,-2.7489,0;

Duplicates CHEMBL104091_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104091_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104091_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104091_p0.sdf

Formula	C₁₇H₁₈FN₃O₃
MW	331.35
InChIKey	JXBFYSXNHADFGC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	1.8176
PSA	74.05
MR	94.409
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.81584
PM7_Total_Energy_ev	-4239.40096
PM7_Electronic_Energy_ev	-31099.33696
PM7_Dipole_Debye	10.63004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	328.39
PM7_COSMO_Volue_cubic_ang	374.36
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	3.3527174682698733
OPENEYE_Name	1-cyclopropyl-7-fluoro-4-oxo-8-piperazin-1-yl-quinolizine-3-carboxylic acid
SMILES	c1c(c(=O)n2cc(c(cc2c1C3CC3)N4CCNCC4)F)C(=O)O
Canonical_SMILES	Fc1cn2c(cc1N1CCNCC1)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C17H18FN3O3/c18-13-9-21-14(8-15(13)20-5-3-19-4-6-20)11(10-1-2-10)7-12(16(21)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)/f/h23H
InChI_3D	1S/C17H18FN3O3/c18-13-9-21-14(8-15(13)20-5-3-19-4-6-20)11(10-1-2-10)7-12(16(21)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
AuxInfo	1/1/N:11,12,13,14,15,16,1,2,3,17,5,4,8,7,6,9,10,24,18,20,19,21,22,23/E:(1,2)(3,4)(5,6)(23,24)/F:11,12,13,14,15,16,1,2,3,17,5,4,8,7,6,9,10,24,18,20,19,21,23,22/E:(1,2)(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2d5;d3s6;s4;s4;;s11;;;s13;s14;s5s11s12;s13s14;s3s7s9;s6s15s16;d9;d10;s10;s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;/rC:;2.6077,.4925,0;2.5959,-1.5215,0;-.0051,-1.0055,0;.8685,.5011,0;3.4775,-.0189,0;1.7375,-.0088,0;3.4717,-1.026,0;.8584,-1.5098,0;-.8736,-1.5011,0;-.111,2.4294,0;.5343,3.1933,0;6.0906,.4684,0;5.2335,1.9766,0;5.2167,-.0282,0;4.3596,1.48,0;.8749,2.2511,0;6.0946,1.4683,0;1.7315,-1.0158,0;4.3469,.4752,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;4.3341,-1.5323,0;-.4323,.2512,0;2.6099,.9925,0;2.5923,-2.0215,0;-.5431,2.681,0;-.2839,1.9602,0;.968,3.4422,0;.2141,3.5773,0;6.5834,.5527,0;6.2588,-.0025,0;4.915,2.3621,0;5.5582,2.3568,0;5.5362,-.4128,0;4.8942,-.4103,0;3.8663,1.3985,0;4.1927,1.9514,0;1.3676,2.3365,0;6.5293,1.7154,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL104091_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104091_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104091_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104091_p0.sdf