CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104819_p7 (5019)

Formula C₁₇H₁₈FN₃O₃

MW 331.35

InChIKey FSIGLVFIBQYNEC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 -0.78

logP 0.8181

PSA 89.66

MR 91.8164

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.87558

PM7_Total_Energy_ev -4234.66852

PM7_Electronic_Energy_ev -31718.67318

PM7_Dipole_Debye 40.92951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.031

PM7_LUMO_Energy_ev -1.889

PM7_COSMO_Area_square_ang 323.08

PM7_COSMO_Volue_cubic_ang 378.2

PM7_Electron_Affinity_ev 1.889

PM7_Ionization_Energy_ev 7.031

PM7_Energy_Gap_ev 5.142

PM7_Global_Hardness_ev 2.571

PM7_Global_Softness_ev 0.38895371450797356

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -0.64275

PM7_Electrophilicity_ev 3.8684558537534035

OPENEYE_Name 8-(3-azaniumylazetidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC(C4)[NH3+])F)C(=O)[O-]

Canonical_SMILES Fc1cn2c(c(c1N1CC(C1)[NH3+])C)c(cc(c2=O)C(=O)O)C1CC1

InChI 1/C17H18FN3O3/c1-8-14-11(9-2-3-9)4-12(17(23)24)16(22)21(14)7-13(18)15(8)20-5-10(19)6-20/h4,7,9-10H,2-3,5-6,19H2,1H3,(H,23,24)/f/h19H

InChI_3D 1S/C17H18FN3O3/c1-8-14-11(9-2-3-9)4-12(17(23)24)16(22)21(14)7-13(18)15(8)20-5-10(19)6-20/h4,7,9-10H,2-3,5-6,19H2,1H3,(H,23,24)/p+1

AuxInfo 1/1/N:17,11,12,1,13,14,2,5,15,16,4,3,8,6,7,9,10,24,20,19,18,21,22,23/E:(2,3)(5,6)(23,24)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13s14;s5;s2s6s9;s7s13s14;s16;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s20;s20;s20;/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;-.111,2.4294,0;.5343,3.1933,0;5.311,.2098,0;4.6123,1.4392,0;.8749,2.2511,0;5.5764,1.1738,0;2.6121,1.4925,0;1.7315,-1.0158,0;4.3469,.4752,0;6.0408,2.8611,0;.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;-.5431,2.681,0;-.2839,1.9602,0;.968,3.4422,0;.2141,3.5773,0;5.793,.0771,0;5.1783,-.2723,0;4.1302,1.5719,0;4.745,1.9213,0;1.3676,2.3365,0;6.0584,1.0411,0;2.1121,1.4947,0;3.1121,1.4903,0;2.6144,1.9925,0;5.5588,2.9938,0;6.5229,2.7283,0;6.1736,3.3431,0;

Duplicates CHEMBL104819_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p7.sdf

Formula	C₁₇H₁₈FN₃O₃
MW	331.35
InChIKey	FSIGLVFIBQYNEC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	-0.78
logP	0.8181
PSA	89.66
MR	91.8164
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.87558
PM7_Total_Energy_ev	-4234.66852
PM7_Electronic_Energy_ev	-31718.67318
PM7_Dipole_Debye	40.92951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.031
PM7_LUMO_Energy_ev	-1.889
PM7_COSMO_Area_square_ang	323.08
PM7_COSMO_Volue_cubic_ang	378.2
PM7_Electron_Affinity_ev	1.889
PM7_Ionization_Energy_ev	7.031
PM7_Energy_Gap_ev	5.142
PM7_Global_Hardness_ev	2.571
PM7_Global_Softness_ev	0.38895371450797356
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-0.64275
PM7_Electrophilicity_ev	3.8684558537534035
OPENEYE_Name	8-(3-azaniumylazetidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC(C4)[NH3+])F)C(=O)[O-]
Canonical_SMILES	Fc1cn2c(c(c1N1CC(C1)[NH3+])C)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C17H18FN3O3/c1-8-14-11(9-2-3-9)4-12(17(23)24)16(22)21(14)7-13(18)15(8)20-5-10(19)6-20/h4,7,9-10H,2-3,5-6,19H2,1H3,(H,23,24)/f/h19H
InChI_3D	1S/C17H18FN3O3/c1-8-14-11(9-2-3-9)4-12(17(23)24)16(22)21(14)7-13(18)15(8)20-5-10(19)6-20/h4,7,9-10H,2-3,5-6,19H2,1H3,(H,23,24)/p+1
AuxInfo	1/1/N:17,11,12,1,13,14,2,5,15,16,4,3,8,6,7,9,10,24,20,19,18,21,22,23/E:(2,3)(5,6)(23,24)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;;s4s11s12;s13s14;s5;s2s6s9;s7s13s14;s16;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s20;s20;s20;/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;-.111,2.4294,0;.5343,3.1933,0;5.311,.2098,0;4.6123,1.4392,0;.8749,2.2511,0;5.5764,1.1738,0;2.6121,1.4925,0;1.7315,-1.0158,0;4.3469,.4752,0;6.0408,2.8611,0;.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;-.5431,2.681,0;-.2839,1.9602,0;.968,3.4422,0;.2141,3.5773,0;5.793,.0771,0;5.1783,-.2723,0;4.1302,1.5719,0;4.745,1.9213,0;1.3676,2.3365,0;6.0584,1.0411,0;2.1121,1.4947,0;3.1121,1.4903,0;2.6144,1.9925,0;5.5588,2.9938,0;6.5229,2.7283,0;6.1736,3.3431,0;
Duplicates	CHEMBL104819_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104819_p7.sdf