CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106932_p0_t0 (7357)

Formula C₁₉H₂₆N₆O₅S

MW 450.51

InChIKey FXEKYXNHJDVDPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.43

logP 5.2858

PSA 177.42

MR 124.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.10372

PM7_Total_Energy_ev -5447.84412

PM7_Electronic_Energy_ev -46765.34043

PM7_Dipole_Debye 8.58622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 450.42

PM7_COSMO_Volue_cubic_ang 540.65

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 3.2053779514575913

OPENEYE_Name ~{N}1-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-~{N}3-(isopropylideneamino)-4,6-dinitro-benzene-1,3-diamine

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

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

InChI_3D 1S/C19H28N6O5S/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,(H,26,27)(H,28,29)

AuxInfo 1/0/N:12,13,14,15,1,2,18,19,3,4,16,17,11,9,10,5,6,7,8,21,20,22,23,24,25,26,28,27,29,30,31/E:(1,2)(3,4)(26,27)(28,29)/CRV:24.5,25.5/rA:57nCCCCCCCCCCCCCCCCCCCNNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;s11;s11;;;s9;s10;;s18;d11;s5s18;s6s20;s14s15s16;s7;s8;s24;s25;d24;d25;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;/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;-2.9517,.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;4.0515,5.4765,0;6.0707,2.4902,0;5.002,5.787,0;-2.2089,1.5691,0;7.9737,3.1018,0;6.91,6.4118,0;8.9256,3.4081,0;6.1678,7.082,0;7.763,2.1242,0;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;-2.617,.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;2.4186,.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;

Duplicates CHEMBL106932_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t0.sdf

Formula	C₁₉H₂₆N₆O₅S
MW	450.51
InChIKey	FXEKYXNHJDVDPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.43
logP	5.2858
PSA	177.42
MR	124.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.10372
PM7_Total_Energy_ev	-5447.84412
PM7_Electronic_Energy_ev	-46765.34043
PM7_Dipole_Debye	8.58622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	450.42
PM7_COSMO_Volue_cubic_ang	540.65
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	3.2053779514575913
OPENEYE_Name	~{N}1-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-~{N}3-(isopropylideneamino)-4,6-dinitro-benzene-1,3-diamine
SMILES	c1cc(oc1CN(C)C)CSCCNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NN=C(C)C
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1cc(NN=C(C)C)c(cc1[N](=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
InChI_3D	1S/C19H28N6O5S/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,(H,26,27)(H,28,29)
AuxInfo	1/0/N:12,13,14,15,1,2,18,19,3,4,16,17,11,9,10,5,6,7,8,21,20,22,23,24,25,26,28,27,29,30,31/E:(1,2)(3,4)(26,27)(28,29)/CRV:24.5,25.5/rA:57nCCCCCCCCCCCCCCCCCCCNNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;s11;s11;;;s9;s10;;s18;d11;s5s18;s6s20;s14s15s16;s7;s8;s24;s25;d24;d25;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;/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;-2.9517,.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;4.0515,5.4765,0;6.0707,2.4902,0;5.002,5.787,0;-2.2089,1.5691,0;7.9737,3.1018,0;6.91,6.4118,0;8.9256,3.4081,0;6.1678,7.082,0;7.763,2.1242,0;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;-2.617,.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;2.4186,.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;
Duplicates	CHEMBL106932_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106932_p0_t0.sdf