CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100594_p7 (620)

Formula C₂₁H₂₀FN₃O₃

MW 381.41

InChIKey UNDKSFYVMMPOSB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

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 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 3.154

PSA 79.15

MR 113.75

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.15776

PM7_Total_Energy_ev -4755.10152

PM7_Electronic_Energy_ev -38177.36114

PM7_Dipole_Debye 48.72281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.685

PM7_LUMO_Energy_ev -2.358

PM7_COSMO_Area_square_ang 374.23

PM7_COSMO_Volue_cubic_ang 446.12

PM7_Electron_Affinity_ev 2.358

PM7_Ionization_Energy_ev 6.685

PM7_Energy_Gap_ev 4.327

PM7_Global_Hardness_ev 2.1635

PM7_Global_Softness_ev 0.46221400508435406

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -0.540875

PM7_Electrophilicity_ev 4.724742835682921

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

SMILES c1ccc(c(c1)C)n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH2+]CC4

Canonical_SMILES Fc1cc2c(cc1N1CC[NH2+]CC1)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/h23H

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)/p+1

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:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;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;-2.7713,1.0307,0;-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;4.1026,2.8347,0;4.6026,3.7007,0;4.7856,3.0177,0;-3.1033,2.417,0;-2.7829,2.9759,0;

Duplicates CHEMBL100594_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p7.sdf

Formula	C₂₁H₂₀FN₃O₃
MW	381.41
InChIKey	UNDKSFYVMMPOSB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
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	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	3.154
PSA	79.15
MR	113.75
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.15776
PM7_Total_Energy_ev	-4755.10152
PM7_Electronic_Energy_ev	-38177.36114
PM7_Dipole_Debye	48.72281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.685
PM7_LUMO_Energy_ev	-2.358
PM7_COSMO_Area_square_ang	374.23
PM7_COSMO_Volue_cubic_ang	446.12
PM7_Electron_Affinity_ev	2.358
PM7_Ionization_Energy_ev	6.685
PM7_Energy_Gap_ev	4.327
PM7_Global_Hardness_ev	2.1635
PM7_Global_Softness_ev	0.46221400508435406
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-0.540875
PM7_Electrophilicity_ev	4.724742835682921
OPENEYE_Name	6-fluoro-1-(o-tolyl)-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate
SMILES	c1ccc(c(c1)C)n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH2+]CC4
Canonical_SMILES	Fc1cc2c(cc1N1CC[NH2+]CC1)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/h23H
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)/p+1
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:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;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;-2.7713,1.0307,0;-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;4.1026,2.8347,0;4.6026,3.7007,0;4.7856,3.0177,0;-3.1033,2.417,0;-2.7829,2.9759,0;
Duplicates	CHEMBL100594_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100594_p7.sdf