CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104681_p0_t0 (4864)

Formula C₁₆H₁₉FN₄O₅S

MW 398.41

InChIKey LAFTTYMJFZRMQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 4.5442

PSA 153.03

MR 101.623

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.48909

PM7_Total_Energy_ev -5078.25126

PM7_Electronic_Energy_ev -38115.57585

PM7_Dipole_Debye 7.30073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -1.647

PM7_COSMO_Area_square_ang 378.79

PM7_COSMO_Volue_cubic_ang 455.36

PM7_Electron_Affinity_ev 1.647

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 3.840605387783116

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

SMILES c1cc(oc1CN(C)C)CSCCNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])F

Canonical_SMILES CN(Cc1ccc(o1)CSCCNc1cc(F)c(cc1[N](=O)O)[N](=O)O)C

InChI 1/C16H19FN4O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10H2,1-2H3

InChI_3D 1S/C16H21FN4O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10H2,1-2H3,(H,22,23)(H,24,25)

AuxInfo 1/0/N:11,12,1,2,15,16,3,4,13,14,9,10,8,5,7,6,26,17,18,20,19,22,24,21,23,25,27/E:(1,2)(22,23)(24,25)/CRV:20.5,21.5/rA:46nCCCCCCCCCCCCCCCCNNN+N+O-O-OOOFSHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;d4s5;s4;s3d7;d1;d2;;;s9;s10;;s15;s5s15;s11s12s13;s6;s7;s19;s20;d19;d20;s9s10;s8;s14s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;1.0015,0,0;6.604,.8368,0;8.5101,1.4594,0;6.8129,1.82,0;7.7649,2.1264,0;8.3011,.4762,0;7.347,.1599,0;-.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;7.9728,3.1045,0;9.0463,-.1907,0;7.2296,3.7736,0;9.9964,.1211,0;8.9238,3.4136,0;8.8413,-1.1695,0;.5008,1.5426,0;7.1392,-.8183,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;6.128,.6837,0;8.9853,1.6146,0;-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 CHEMBL104681_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t0.sdf

Formula	C₁₆H₁₉FN₄O₅S
MW	398.41
InChIKey	LAFTTYMJFZRMQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	4.5442
PSA	153.03
MR	101.623
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.48909
PM7_Total_Energy_ev	-5078.25126
PM7_Electronic_Energy_ev	-38115.57585
PM7_Dipole_Debye	7.30073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-1.647
PM7_COSMO_Area_square_ang	378.79
PM7_COSMO_Volue_cubic_ang	455.36
PM7_Electron_Affinity_ev	1.647
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	3.840605387783116
OPENEYE_Name	~{N}-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-5-fluoro-2,4-dinitro-aniline
SMILES	c1cc(oc1CN(C)C)CSCCNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])F
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1cc(F)c(cc1[N](=O)O)[N](=O)O)C
InChI	1/C16H19FN4O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10H2,1-2H3
InChI_3D	1S/C16H21FN4O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10H2,1-2H3,(H,22,23)(H,24,25)
AuxInfo	1/0/N:11,12,1,2,15,16,3,4,13,14,9,10,8,5,7,6,26,17,18,20,19,22,24,21,23,25,27/E:(1,2)(22,23)(24,25)/CRV:20.5,21.5/rA:46nCCCCCCCCCCCCCCCCNNN+N+O-O-OOOFSHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;d4s5;s4;s3d7;d1;d2;;;s9;s10;;s15;s5s15;s11s12s13;s6;s7;s19;s20;d19;d20;s9s10;s8;s14s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;1.0015,0,0;6.604,.8368,0;8.5101,1.4594,0;6.8129,1.82,0;7.7649,2.1264,0;8.3011,.4762,0;7.347,.1599,0;-.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;7.9728,3.1045,0;9.0463,-.1907,0;7.2296,3.7736,0;9.9964,.1211,0;8.9238,3.4136,0;8.8413,-1.1695,0;.5008,1.5426,0;7.1392,-.8183,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;6.128,.6837,0;8.9853,1.6146,0;-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	CHEMBL104681_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t0.sdf