CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104681_p0_t1 (4865)

Formula C₁₆H₂₀FN₄O₅S

MW 399.42

InChIKey LAFTTYMJFZRMQP-SADUHXMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.3443

PSA 146.55

MR 106.041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.26483

PM7_Total_Energy_ev -5085.71547

PM7_Electronic_Energy_ev -39664.73336

PM7_Dipole_Debye 16.52941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.813

PM7_LUMO_Energy_ev -4.293

PM7_COSMO_Area_square_ang 367.28

PM7_COSMO_Volue_cubic_ang 451.67

PM7_Electron_Affinity_ev 4.293

PM7_Ionization_Energy_ev 11.813

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -8.053

PM7_Electronigativity_ev 8.053

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 8.623777792553192

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

SMILES c1cc(oc1C[NH+](C)C)CSCCNc2cc(c(cc2N(=O)=O)N(=O)=O)F

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCCNc1cc(F)c(cc1N(=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/p+1/fC16H20FN4O5S/h19H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:11,12,1,2,15,16,4,3,13,14,9,10,8,7,6,5,26,17,20,19,18,23,24,21,22,25,27/E:(1,2)(22,23)(24,25)/F:m/E:m/CRV:20.5,21.5/rA:47nCCCCCCCCCCCCCCCCNNNN+OOOOOFSHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;s9;s10;;s15;s7s15;s5;s6;s11s12s13;d18;d18;d19;d19;s9s10;s8;s14s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:;1.0015,0,0;8.5101,1.4594,0;6.604,.8368,0;7.7649,2.1264,0;8.3011,.4762,0;6.8129,1.82,0;7.347,.1599,0;-.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;7.9728,3.1045,0;9.0463,-.1907,0;-2.2089,1.5691,0;7.2296,3.7736,0;8.9238,3.4136,0;9.9964,.1211,0;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;8.9853,1.6146,0;6.128,.6837,0;-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 CHEMBL104681_p0_t1;CHEMBL104681_p7_t0;CHEMBL104681_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t1.sdf

Formula	C₁₆H₂₀FN₄O₅S
MW	399.42
InChIKey	LAFTTYMJFZRMQP-SADUHXMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.3443
PSA	146.55
MR	106.041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.26483
PM7_Total_Energy_ev	-5085.71547
PM7_Electronic_Energy_ev	-39664.73336
PM7_Dipole_Debye	16.52941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.813
PM7_LUMO_Energy_ev	-4.293
PM7_COSMO_Area_square_ang	367.28
PM7_COSMO_Volue_cubic_ang	451.67
PM7_Electron_Affinity_ev	4.293
PM7_Ionization_Energy_ev	11.813
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-8.053
PM7_Electronigativity_ev	8.053
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	8.623777792553192
OPENEYE_Name	[5-[2-(5-fluoro-2,4-dinitro-anilino)ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1cc(oc1C[NH+](C)C)CSCCNc2cc(c(cc2N(=O)=O)N(=O)=O)F
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCCNc1cc(F)c(cc1N(=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/p+1/fC16H20FN4O5S/h19H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:11,12,1,2,15,16,4,3,13,14,9,10,8,7,6,5,26,17,20,19,18,23,24,21,22,25,27/E:(1,2)(22,23)(24,25)/F:m/E:m/CRV:20.5,21.5/rA:47nCCCCCCCCCCCCCCCCNNNN+OOOOOFSHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;s9;s10;;s15;s7s15;s5;s6;s11s12s13;d18;d18;d19;d19;s9s10;s8;s14s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:;1.0015,0,0;8.5101,1.4594,0;6.604,.8368,0;7.7649,2.1264,0;8.3011,.4762,0;6.8129,1.82,0;7.347,.1599,0;-.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;7.9728,3.1045,0;9.0463,-.1907,0;-2.2089,1.5691,0;7.2296,3.7736,0;8.9238,3.4136,0;9.9964,.1211,0;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;8.9853,1.6146,0;6.128,.6837,0;-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	CHEMBL104681_p0_t1;CHEMBL104681_p7_t0;CHEMBL104681_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104681_p0_t1.sdf