CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104355_p0_t1 (4519)

Formula C₁₆H₂₁FN₃O₃S

MW 354.42

InChIKey NEZXWTGSAGKVIL-GQCIVGNWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 2.9129

PSA 100.73

MR 97.2194

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.78853

PM7_Total_Energy_ev -4325.56314

PM7_Electronic_Energy_ev -33628.08781

PM7_Dipole_Debye 9.15627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.382

PM7_LUMO_Energy_ev -3.87

PM7_COSMO_Area_square_ang 334.95

PM7_COSMO_Volue_cubic_ang 419.94

PM7_Electron_Affinity_ev 3.87

PM7_Ionization_Energy_ev 11.382

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -7.626

PM7_Electronigativity_ev 7.626

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 7.741730031948882

OPENEYE_Name [5-[2-(4-fluoro-2-nitro-anilino)ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium

SMILES c1cc(cc(c1NCCSCc2ccc(o2)C[NH+](C)C)N(=O)=O)F

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCCNc1ccc(cc1N(=O)=O)F)C

InChI 1/C16H20FN3O3S/c1-19(2)10-13-4-5-14(23-13)11-24-8-7-18-15-6-3-12(17)9-16(15)20(21)22/h3-6,9,18H,7-8,10-11H2,1-2H3/p+1/fC16H21FN3O3S/h19H/q+1

InChI_3D 1S/C16H20FN3O3S/c1-19(2)10-13-4-5-14(23-13)11-24-8-7-18-15-6-3-12(17)9-16(15)20(21)22/h3-6,9,18H,7-8,10-11H2,1-2H3/p+1

AuxInfo 1/1/N:11,12,2,3,4,1,15,16,5,13,14,8,9,10,6,7,23,17,19,18,20,21,22,24/E:(1,2)(21,22)/F:m/E:m/CRV:20.5/rA:45nCCCCCCCCCCCCCCCCNNN+OOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;s5d6;s2d5;d3;d4;;;s9;s10;;s15;s6s15;s7;s11s12s13;d18;d18;s9s10;s8;s14s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:6.6008,.8428,0;7.3469,.1691,0;;1.0015,0,0;8.5096,1.4568,0;6.8129,1.82,0;7.7636,2.1305,0;8.3051,.4727,0;-.3065,.9518,0;1.3133,.9518,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;6.0707,2.4902,0;7.9714,3.1087,0;-2.2089,1.5691,0;8.9225,3.4177,0;7.2283,3.7778,0;.5008,1.5426,0;9.0473,-.1974,0;3.2163,1.5672,0;6.1249,.6896,0;7.2408,-.3195,0;-.2944,-.4041,0;1.2949,-.4049,0;8.9849,1.6121,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;6.1754,2.9791,0;-2.0546,2.0446,0;

Duplicates CHEMBL104355_p0_t1;CHEMBL104355_p7_t0;CHEMBL104355_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t1.sdf

Formula	C₁₆H₂₁FN₃O₃S
MW	354.42
InChIKey	NEZXWTGSAGKVIL-GQCIVGNWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	2.9129
PSA	100.73
MR	97.2194
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.78853
PM7_Total_Energy_ev	-4325.56314
PM7_Electronic_Energy_ev	-33628.08781
PM7_Dipole_Debye	9.15627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.382
PM7_LUMO_Energy_ev	-3.87
PM7_COSMO_Area_square_ang	334.95
PM7_COSMO_Volue_cubic_ang	419.94
PM7_Electron_Affinity_ev	3.87
PM7_Ionization_Energy_ev	11.382
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-7.626
PM7_Electronigativity_ev	7.626
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	7.741730031948882
OPENEYE_Name	[5-[2-(4-fluoro-2-nitro-anilino)ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1cc(cc(c1NCCSCc2ccc(o2)C[NH+](C)C)N(=O)=O)F
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCCNc1ccc(cc1N(=O)=O)F)C
InChI	1/C16H20FN3O3S/c1-19(2)10-13-4-5-14(23-13)11-24-8-7-18-15-6-3-12(17)9-16(15)20(21)22/h3-6,9,18H,7-8,10-11H2,1-2H3/p+1/fC16H21FN3O3S/h19H/q+1
InChI_3D	1S/C16H20FN3O3S/c1-19(2)10-13-4-5-14(23-13)11-24-8-7-18-15-6-3-12(17)9-16(15)20(21)22/h3-6,9,18H,7-8,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:11,12,2,3,4,1,15,16,5,13,14,8,9,10,6,7,23,17,19,18,20,21,22,24/E:(1,2)(21,22)/F:m/E:m/CRV:20.5/rA:45nCCCCCCCCCCCCCCCCNNN+OOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;s5d6;s2d5;d3;d4;;;s9;s10;;s15;s6s15;s7;s11s12s13;d18;d18;s9s10;s8;s14s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:6.6008,.8428,0;7.3469,.1691,0;;1.0015,0,0;8.5096,1.4568,0;6.8129,1.82,0;7.7636,2.1305,0;8.3051,.4727,0;-.3065,.9518,0;1.3133,.9518,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;6.0707,2.4902,0;7.9714,3.1087,0;-2.2089,1.5691,0;8.9225,3.4177,0;7.2283,3.7778,0;.5008,1.5426,0;9.0473,-.1974,0;3.2163,1.5672,0;6.1249,.6896,0;7.2408,-.3195,0;-.2944,-.4041,0;1.2949,-.4049,0;8.9849,1.6121,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;6.1754,2.9791,0;-2.0546,2.0446,0;
Duplicates	CHEMBL104355_p0_t1;CHEMBL104355_p7_t0;CHEMBL104355_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t1.sdf