CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106932_p0_t1 (7358)

Formula C₁₉H₂₇N₆O₅S

MW 451.52

InChIKey FXEKYXNHJDVDPK-YESJFTBANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 4.65

logP 4.0859

PSA 170.94

MR 128.688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.18251

PM7_Total_Energy_ev -5455.50625

PM7_Electronic_Energy_ev -48405.24946

PM7_Dipole_Debye 13.15905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.932

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 432.44

PM7_COSMO_Volue_cubic_ang 527.29

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 10.932

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -7.285

PM7_Electronigativity_ev 7.285

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 7.2760111050178224

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

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

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCCNc1cc(NN=C(C)C)c(cc1N(=O)=O)N(=O)=O)C

InChI 1/C19H26N6O5S/c1-13(2)21-22-17-9-16(18(24(26)27)10-19(17)25(28)29)20-7-8-31-12-15-6-5-14(30-15)11-23(3)4/h5-6,9-10,20,22H,7-8,11-12H2,1-4H3/p+1/fC19H27N6O5S/h23H/q+1

InChI_3D 1S/C19H26N6O5S/c1-13(2)21-22-17-9-16(18(24(26)27)10-19(17)25(28)29)20-7-8-31-12-15-6-5-14(30-15)11-23(3)4/h5-6,9-10,20,22H,7-8,11-12H2,1-4H3/p+1

AuxInfo 1/1/N:12,13,14,15,1,2,18,19,3,4,16,17,11,9,10,5,6,7,8,21,20,22,25,23,24,26,27,28,29,30,31/E:(1,2)(3,4)(26,27)(28,29)/F:m/E:m/CRV:24.5,25.5/rA:58nCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;s11;s11;;;s9;s10;;s18;d11;s5s18;s6s20;s7;s8;s14s15s16;d23;d23;d24;d24;s9s10;s17s19;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s25;/rC:;1.0015,0,0;5.5359,4.1361,0;7.4428,4.7559,0;6.28,3.4681,0;5.7462,5.1191,0;7.2324,3.773,0;6.7008,5.434,0;-.3065,.9518,0;1.3133,.9518,0;3.3073,6.1445,0;2.3567,5.834,0;3.5137,7.123,0;-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;4.0515,5.4765,0;6.0707,2.4902,0;5.002,5.787,0;7.9737,3.1018,0;6.91,6.4118,0;-2.2089,1.5691,0;8.9256,3.4081,0;7.763,2.1242,0;6.1678,7.082,0;7.8615,6.7195,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;5.0603,3.9816,0;7.919,4.9084,0;2.512,5.3587,0;2.2015,6.3093,0;1.8814,5.6788,0;4.0029,7.0198,0;3.0244,7.2262,0;3.6169,7.6122,0;-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;2.4186,.7837,0;2.1109,1.7352,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;6.4418,2.1551,0;5.1052,6.2763,0;-2.0546,2.0446,0;

Duplicates CHEMBL106932_p0_t1;CHEMBL106932_p7_t0;CHEMBL106932_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t1.sdf

Formula	C₁₉H₂₇N₆O₅S
MW	451.52
InChIKey	FXEKYXNHJDVDPK-YESJFTBANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	4.65
logP	4.0859
PSA	170.94
MR	128.688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.18251
PM7_Total_Energy_ev	-5455.50625
PM7_Electronic_Energy_ev	-48405.24946
PM7_Dipole_Debye	13.15905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.932
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	432.44
PM7_COSMO_Volue_cubic_ang	527.29
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	10.932
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-7.285
PM7_Electronigativity_ev	7.285
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	7.2760111050178224
OPENEYE_Name	[5-[2-[5-(2-isopropylidenehydrazino)-2,4-dinitro-anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1cc(oc1C[NH+](C)C)CSCCNc2cc(c(cc2N(=O)=O)N(=O)=O)NN=C(C)C
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCCNc1cc(NN=C(C)C)c(cc1N(=O)=O)N(=O)=O)C
InChI	1/C19H26N6O5S/c1-13(2)21-22-17-9-16(18(24(26)27)10-19(17)25(28)29)20-7-8-31-12-15-6-5-14(30-15)11-23(3)4/h5-6,9-10,20,22H,7-8,11-12H2,1-4H3/p+1/fC19H27N6O5S/h23H/q+1
InChI_3D	1S/C19H26N6O5S/c1-13(2)21-22-17-9-16(18(24(26)27)10-19(17)25(28)29)20-7-8-31-12-15-6-5-14(30-15)11-23(3)4/h5-6,9-10,20,22H,7-8,11-12H2,1-4H3/p+1
AuxInfo	1/1/N:12,13,14,15,1,2,18,19,3,4,16,17,11,9,10,5,6,7,8,21,20,22,25,23,24,26,27,28,29,30,31/E:(1,2)(3,4)(26,27)(28,29)/F:m/E:m/CRV:24.5,25.5/rA:58nCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;s11;s11;;;s9;s10;;s18;d11;s5s18;s6s20;s7;s8;s14s15s16;d23;d23;d24;d24;s9s10;s17s19;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s25;/rC:;1.0015,0,0;5.5359,4.1361,0;7.4428,4.7559,0;6.28,3.4681,0;5.7462,5.1191,0;7.2324,3.773,0;6.7008,5.434,0;-.3065,.9518,0;1.3133,.9518,0;3.3073,6.1445,0;2.3567,5.834,0;3.5137,7.123,0;-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;4.0515,5.4765,0;6.0707,2.4902,0;5.002,5.787,0;7.9737,3.1018,0;6.91,6.4118,0;-2.2089,1.5691,0;8.9256,3.4081,0;7.763,2.1242,0;6.1678,7.082,0;7.8615,6.7195,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;5.0603,3.9816,0;7.919,4.9084,0;2.512,5.3587,0;2.2015,6.3093,0;1.8814,5.6788,0;4.0029,7.0198,0;3.0244,7.2262,0;3.6169,7.6122,0;-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;2.4186,.7837,0;2.1109,1.7352,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;6.4418,2.1551,0;5.1052,6.2763,0;-2.0546,2.0446,0;
Duplicates	CHEMBL106932_p0_t1;CHEMBL106932_p7_t0;CHEMBL106932_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t1.sdf