CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100594_p0 (619)

Formula C₂₁H₂₀FN₃O₃

MW 381.41

InChIKey UNDKSFYVMMPOSB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

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 0.05

logP 2.9398

PSA 74.57

MR 112.787

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.02427

PM7_Total_Energy_ev -4758.64825

PM7_Electronic_Energy_ev -38194.2501

PM7_Dipole_Debye 8.56855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 368.36

PM7_COSMO_Volue_cubic_ang 440.06

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 2.783396450459653

OPENEYE_Name 6-fluoro-1-(o-tolyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

SMILES c1ccc(c(c1)C)n2c3cc(c(cc3c(=O)c(c2)C(=O)O)F)N4CCNCC4

Canonical_SMILES Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)c1ccccc1C

InChI 1/C21H20FN3O3/c1-13-4-2-3-5-17(13)25-12-15(21(27)28)20(26)14-10-16(22)19(11-18(14)25)24-8-6-23-7-9-24/h2-5,10-12,23H,6-9H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C21H20FN3O3/c1-13-4-2-3-5-17(13)25-12-15(21(27)28)20(26)14-10-16(22)19(11-18(14)25)24-8-6-23-7-9-24/h2-5,10-12,23H,6-9H2,1H3,(H,27,28)

AuxInfo 1/1/N:21,1,2,3,4,17,18,19,20,5,6,13,8,7,15,12,9,10,11,14,16,28,22,24,23,25,26,27/E:(6,7)(8,9)(27,28)/F:21,1,2,3,4,17,18,19,20,5,6,13,8,7,15,12,9,10,11,14,16,28,22,24,23,25,27,26/E:(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;d6s7;s6;s5d11;;s7;d13s14;s15;;;s17;s18;s8;s17s18;s9s10s13;s11s19s20;d14;d16;s16;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s27;/rC:2.6235,5.2729,0;1.7545,4.7779,0;3.4895,4.7729,0;1.7516,3.7727,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;3.4866,3.7677,0;2.6176,3.2625,0;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;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;4.3526,3.2677,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.6249,5.7729,0;1.3226,5.0298,0;3.9229,5.0222,0;1.3171,3.5253,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;4.1026,2.8347,0;4.6026,3.7007,0;4.7856,3.0177,0;-3.0451,2.755,0;5.6441,-.2695,0;

Duplicates CHEMBL100594_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p0.sdf

Formula	C₂₁H₂₀FN₃O₃
MW	381.41
InChIKey	UNDKSFYVMMPOSB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
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	0.05
logP	2.9398
PSA	74.57
MR	112.787
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.02427
PM7_Total_Energy_ev	-4758.64825
PM7_Electronic_Energy_ev	-38194.2501
PM7_Dipole_Debye	8.56855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	368.36
PM7_COSMO_Volue_cubic_ang	440.06
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	2.783396450459653
OPENEYE_Name	6-fluoro-1-(o-tolyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid
SMILES	c1ccc(c(c1)C)n2c3cc(c(cc3c(=O)c(c2)C(=O)O)F)N4CCNCC4
Canonical_SMILES	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)c1ccccc1C
InChI	1/C21H20FN3O3/c1-13-4-2-3-5-17(13)25-12-15(21(27)28)20(26)14-10-16(22)19(11-18(14)25)24-8-6-23-7-9-24/h2-5,10-12,23H,6-9H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C21H20FN3O3/c1-13-4-2-3-5-17(13)25-12-15(21(27)28)20(26)14-10-16(22)19(11-18(14)25)24-8-6-23-7-9-24/h2-5,10-12,23H,6-9H2,1H3,(H,27,28)
AuxInfo	1/1/N:21,1,2,3,4,17,18,19,20,5,6,13,8,7,15,12,9,10,11,14,16,28,22,24,23,25,26,27/E:(6,7)(8,9)(27,28)/F:21,1,2,3,4,17,18,19,20,5,6,13,8,7,15,12,9,10,11,14,16,28,22,24,23,25,27,26/E:(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;d6s7;s6;s5d11;;s7;d13s14;s15;;;s17;s18;s8;s17s18;s9s10s13;s11s19s20;d14;d16;s16;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s27;/rC:2.6235,5.2729,0;1.7545,4.7779,0;3.4895,4.7729,0;1.7516,3.7727,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;3.4866,3.7677,0;2.6176,3.2625,0;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;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;4.3526,3.2677,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.6249,5.7729,0;1.3226,5.0298,0;3.9229,5.0222,0;1.3171,3.5253,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;4.1026,2.8347,0;4.6026,3.7007,0;4.7856,3.0177,0;-3.0451,2.755,0;5.6441,-.2695,0;
Duplicates	CHEMBL100594_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p0.sdf