CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188248_p7 (102598)

Formula C₁₄H₁₄FN₃O₃

MW 291.28

InChIKey UJWJPWVJLPLLEZ-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

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 -1.32

logP 1.383

PSA 90.01

MR 83.8074

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.68563

PM7_Total_Energy_ev -3814.77437

PM7_Electronic_Energy_ev -25257.32128

PM7_Dipole_Debye 45.35554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.825

PM7_LUMO_Energy_ev -2.29

PM7_COSMO_Area_square_ang 286.3

PM7_COSMO_Volue_cubic_ang 319.62

PM7_Electron_Affinity_ev 2.29

PM7_Ionization_Energy_ev 6.825

PM7_Energy_Gap_ev 4.535

PM7_Global_Hardness_ev 2.2675

PM7_Global_Softness_ev 0.4410143329658214

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.566875

PM7_Electrophilicity_ev 4.580111631753032

OPENEYE_Name 6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-1~{H}-quinoline-3-carboxylate

SMILES c1c2c(cc(c1F)N3CC[NH2+]CC3)[nH]cc(c2=O)C(=O)[O-]

Canonical_SMILES Fc1cc2c(cc1N1CC[NH2+]CC1)[nH]cc(c2=O)C(=O)O

InChI 1/C14H14FN3O3/c15-10-5-8-11(17-7-9(13(8)19)14(20)21)6-12(10)18-3-1-16-2-4-18/h5-7,16H,1-4H2,(H,17,19)(H,20,21)/f/h16-17H

InChI_3D 1S/C14H14FN3O3/c15-10-5-8-11(17-7-9(13(8)19)14(20)21)6-12(10)18-3-1-16-2-4-18/h5-7,16H,1-4H2,(H,17,19)(H,20,21)/p+1

AuxInfo 1/1/N:11,12,13,14,1,2,7,3,9,6,4,5,8,10,21,16,15,17,18,19,20/E:(1,2)(3,4)(20,21)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+NOOO-FHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;s4s7;s11s12;s5s13s14;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.6125,1.5125,0;-2.6114,2.5063,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;2.614,2.0125,0;-3.1033,2.417,0;-2.7829,2.9759,0;

Duplicates ChEBI188248_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p7.sdf

Formula	C₁₄H₁₄FN₃O₃
MW	291.28
InChIKey	UJWJPWVJLPLLEZ-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
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	-1.32
logP	1.383
PSA	90.01
MR	83.8074
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.68563
PM7_Total_Energy_ev	-3814.77437
PM7_Electronic_Energy_ev	-25257.32128
PM7_Dipole_Debye	45.35554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.825
PM7_LUMO_Energy_ev	-2.29
PM7_COSMO_Area_square_ang	286.3
PM7_COSMO_Volue_cubic_ang	319.62
PM7_Electron_Affinity_ev	2.29
PM7_Ionization_Energy_ev	6.825
PM7_Energy_Gap_ev	4.535
PM7_Global_Hardness_ev	2.2675
PM7_Global_Softness_ev	0.4410143329658214
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.566875
PM7_Electrophilicity_ev	4.580111631753032
OPENEYE_Name	6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-1~{H}-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1F)N3CC[NH2+]CC3)[nH]cc(c2=O)C(=O)[O-]
Canonical_SMILES	Fc1cc2c(cc1N1CC[NH2+]CC1)[nH]cc(c2=O)C(=O)O
InChI	1/C14H14FN3O3/c15-10-5-8-11(17-7-9(13(8)19)14(20)21)6-12(10)18-3-1-16-2-4-18/h5-7,16H,1-4H2,(H,17,19)(H,20,21)/f/h16-17H
InChI_3D	1S/C14H14FN3O3/c15-10-5-8-11(17-7-9(13(8)19)14(20)21)6-12(10)18-3-1-16-2-4-18/h5-7,16H,1-4H2,(H,17,19)(H,20,21)/p+1
AuxInfo	1/1/N:11,12,13,14,1,2,7,3,9,6,4,5,8,10,21,16,15,17,18,19,20/E:(1,2)(3,4)(20,21)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+NOOO-FHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;s4s7;s11s12;s5s13s14;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.6125,1.5125,0;-2.6114,2.5063,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;2.614,2.0125,0;-3.1033,2.417,0;-2.7829,2.9759,0;
Duplicates	ChEBI188248_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188248_p7.sdf