CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104355_p0_t0 (4518)

Formula C₁₆H₂₀FN₃O₃S

MW 353.41

InChIKey NEZXWTGSAGKVIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 4.2214

PSA 103.37

MR 94.3812

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.23042

PM7_Total_Energy_ev -4317.91759

PM7_Electronic_Energy_ev -31780.47329

PM7_Dipole_Debye 4.3372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 351.59

PM7_COSMO_Volue_cubic_ang 426.03

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 3.2652880744272283

OPENEYE_Name ~{N}-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4-fluoro-2-nitro-aniline

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

Canonical_SMILES CN(Cc1ccc(o1)CSCCNc1ccc(cc1[N](=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

InChI_3D 1S/C16H21FN3O3S/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,(H,21,22)

AuxInfo 1/0/N:11,12,2,3,4,1,15,16,5,13,14,8,9,10,6,7,23,17,18,19,20,21,22,24/E:(1,2)(21,22)/CRV:20.5/rA:44nCCCCCCCCCCCCCCCCNNN+O-OOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;s5d6;s2d5;d3;d4;;;s9;s10;;s15;s6s15;s11s12s13;s7;s19;d19;s9s10;s8;s14s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/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;-2.9517,.8996,0;-2.4172,2.5471,0;-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;-2.2089,1.5691,0;7.9714,3.1087,0;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;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-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;

Duplicates CHEMBL104355_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t0.sdf

Formula	C₁₆H₂₀FN₃O₃S
MW	353.41
InChIKey	NEZXWTGSAGKVIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	4.2214
PSA	103.37
MR	94.3812
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.23042
PM7_Total_Energy_ev	-4317.91759
PM7_Electronic_Energy_ev	-31780.47329
PM7_Dipole_Debye	4.3372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	351.59
PM7_COSMO_Volue_cubic_ang	426.03
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	3.2652880744272283
OPENEYE_Name	~{N}-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4-fluoro-2-nitro-aniline
SMILES	c1cc(cc(c1NCCSCc2ccc(o2)CN(C)C)[N+](=O)[O-])F
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1ccc(cc1[N](=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
InChI_3D	1S/C16H21FN3O3S/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,(H,21,22)
AuxInfo	1/0/N:11,12,2,3,4,1,15,16,5,13,14,8,9,10,6,7,23,17,18,19,20,21,22,24/E:(1,2)(21,22)/CRV:20.5/rA:44nCCCCCCCCCCCCCCCCNNN+O-OOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;s5d6;s2d5;d3;d4;;;s9;s10;;s15;s6s15;s11s12s13;s7;s19;d19;s9s10;s8;s14s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/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;-2.9517,.8996,0;-2.4172,2.5471,0;-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;-2.2089,1.5691,0;7.9714,3.1087,0;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;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-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;
Duplicates	CHEMBL104355_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104355_p0_t0.sdf