CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108163_p0_t0 (8729)

Formula C₂₂H₂₅N₅O₅S

MW 471.53

InChIKey GXKOKBLWYHLOTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 6.2217

PSA 165.06

MR 131.208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.88597

PM7_Total_Energy_ev -5616.70183

PM7_Electronic_Energy_ev -48938.06176

PM7_Dipole_Debye 6.91295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 462.75

PM7_COSMO_Volue_cubic_ang 564.36

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 3.3858721146192625

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

SMILES c1ccc(cc1)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C

Canonical_SMILES CN(Cc1ccc(o1)CSCCNc1cc(Nc2ccccc2)c(cc1[N](=O)O)[N](=O)O)C

InChI 1/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3

InChI_3D 1S/C22H27N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3,(H,28,29)(H,30,31)

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,21,22,8,9,19,20,10,15,16,12,11,14,13,24,23,25,27,26,29,31,28,30,32,33/E:(1,2)(4,5)(6,7)(28,29)(30,31)/CRV:26.5,27.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d4s5;d8;s8;d9s11;s9d12;d6;d7;;;s15;s16;;s21;s10s11;s12s21;s17s18s19;s13;s14;s26;s27;d26;d27;s15s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:3.5483,-1.9562,0;3.7577,-.9783,0;4.2866,-2.6307,0;4.715,-.6718,0;5.244,-2.3242,0;;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;5.463,-1.3433,0;7.3419,.1675,0;6.8129,1.82,0;8.2952,.4696,0;7.7684,2.1321,0;-.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;7.1297,-.8097,0;6.0707,2.4902,0;-2.2089,1.5691,0;9.0344,-.2038,0;7.9806,3.1094,0;9.9873,.0997,0;7.2404,3.7817,0;8.8208,-1.1807,0;8.933,3.4142,0;.5008,1.5426,0;3.2163,1.5672,0;3.0721,-2.1086,0;3.3871,-.6427,0;4.1798,-3.1192,0;4.8197,-.1829,0;5.6131,-2.6615,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1237,.6846,0;8.9851,1.603,0;-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;7.4998,-1.1459,0;6.1754,2.9791,0;

Duplicates CHEMBL108163_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t0.sdf

Formula	C₂₂H₂₅N₅O₅S
MW	471.53
InChIKey	GXKOKBLWYHLOTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	6.2217
PSA	165.06
MR	131.208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.88597
PM7_Total_Energy_ev	-5616.70183
PM7_Electronic_Energy_ev	-48938.06176
PM7_Dipole_Debye	6.91295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	462.75
PM7_COSMO_Volue_cubic_ang	564.36
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	3.3858721146192625
OPENEYE_Name	~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-~{N}1-phenyl-benzene-1,3-diamine
SMILES	c1ccc(cc1)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1cc(Nc2ccccc2)c(cc1[N](=O)O)[N](=O)O)C
InChI	1/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3
InChI_3D	1S/C22H27N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3,(H,28,29)(H,30,31)
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,21,22,8,9,19,20,10,15,16,12,11,14,13,24,23,25,27,26,29,31,28,30,32,33/E:(1,2)(4,5)(6,7)(28,29)(30,31)/CRV:26.5,27.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d4s5;d8;s8;d9s11;s9d12;d6;d7;;;s15;s16;;s21;s10s11;s12s21;s17s18s19;s13;s14;s26;s27;d26;d27;s15s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:3.5483,-1.9562,0;3.7577,-.9783,0;4.2866,-2.6307,0;4.715,-.6718,0;5.244,-2.3242,0;;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;5.463,-1.3433,0;7.3419,.1675,0;6.8129,1.82,0;8.2952,.4696,0;7.7684,2.1321,0;-.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;7.1297,-.8097,0;6.0707,2.4902,0;-2.2089,1.5691,0;9.0344,-.2038,0;7.9806,3.1094,0;9.9873,.0997,0;7.2404,3.7817,0;8.8208,-1.1807,0;8.933,3.4142,0;.5008,1.5426,0;3.2163,1.5672,0;3.0721,-2.1086,0;3.3871,-.6427,0;4.1798,-3.1192,0;4.8197,-.1829,0;5.6131,-2.6615,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1237,.6846,0;8.9851,1.603,0;-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;7.4998,-1.1459,0;6.1754,2.9791,0;
Duplicates	CHEMBL108163_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t0.sdf