CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106936_p0_t0 (7361)

Formula C₂₃H₂₇N₅O₅S

MW 485.56

InChIKey ZXWMHVSJDRFKHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

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 1.56

logP 6.0902

PSA 165.06

MR 135.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.67862

PM7_Total_Energy_ev -5766.68676

PM7_Electronic_Energy_ev -50742.80153

PM7_Dipole_Debye 7.88694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 482.2

PM7_COSMO_Volue_cubic_ang 571.82

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.040704586273252

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

SMILES c1ccc(cc1)CNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C

Canonical_SMILES CN(Cc1ccc(o1)CSCCNc1cc(NCc2ccccc2)c(cc1[N](=O)O)[N](=O)O)C

InChI 1/C23H27N5O5S/c1-26(2)15-18-8-9-19(33-18)16-34-11-10-24-20-12-21(25-14-17-6-4-3-5-7-17)23(28(31)32)13-22(20)27(29)30/h3-9,12-13,24-25H,10-11,14-16H2,1-2H3

InChI_3D 1S/C23H29N5O5S/c1-26(2)15-18-8-9-19(33-18)16-34-11-10-24-20-12-21(25-14-17-6-4-3-5-7-17)23(28(31)32)13-22(20)27(29)30/h3-9,12-13,24-25H,10-11,14-16H2,1-2H3,(H,29,30)(H,31,32)

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,22,23,8,9,19,20,21,10,15,16,12,11,14,13,25,24,26,28,27,30,32,29,31,33,34/E:(1,2)(4,5)(6,7)(29,30)(31,32)/CRV:27.5,28.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d4s5;d8;s8;d9s11;s9d12;d6;d7;;;s10;s15;s16;;s22;s11s19;s12s22;s17s18s20;s13;s14;s27;s28;d27;d28;s15s16;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:3.3102,-2.0324,0;4.0485,-2.7069,0;3.5196,-1.0545,0;5.0059,-2.4005,0;4.4769,-.7481,0;;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;5.2249,-1.4195,0;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;6.1773,-1.1146,0;-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;2.834,-2.1848,0;3.9417,-3.1954,0;3.149,-.7189,0;5.375,-2.7377,0;4.5816,-.2591,0;-.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;6.3298,-1.5908,0;6.0249,-.6384,0;-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 CHEMBL106936_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t0.sdf

Formula	C₂₃H₂₇N₅O₅S
MW	485.56
InChIKey	ZXWMHVSJDRFKHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
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	1.56
logP	6.0902
PSA	165.06
MR	135.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.67862
PM7_Total_Energy_ev	-5766.68676
PM7_Electronic_Energy_ev	-50742.80153
PM7_Dipole_Debye	7.88694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	482.2
PM7_COSMO_Volue_cubic_ang	571.82
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.040704586273252
OPENEYE_Name	~{N}1-benzyl-~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-benzene-1,3-diamine
SMILES	c1ccc(cc1)CNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1cc(NCc2ccccc2)c(cc1[N](=O)O)[N](=O)O)C
InChI	1/C23H27N5O5S/c1-26(2)15-18-8-9-19(33-18)16-34-11-10-24-20-12-21(25-14-17-6-4-3-5-7-17)23(28(31)32)13-22(20)27(29)30/h3-9,12-13,24-25H,10-11,14-16H2,1-2H3
InChI_3D	1S/C23H29N5O5S/c1-26(2)15-18-8-9-19(33-18)16-34-11-10-24-20-12-21(25-14-17-6-4-3-5-7-17)23(28(31)32)13-22(20)27(29)30/h3-9,12-13,24-25H,10-11,14-16H2,1-2H3,(H,29,30)(H,31,32)
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,22,23,8,9,19,20,21,10,15,16,12,11,14,13,25,24,26,28,27,30,32,29,31,33,34/E:(1,2)(4,5)(6,7)(29,30)(31,32)/CRV:27.5,28.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d4s5;d8;s8;d9s11;s9d12;d6;d7;;;s10;s15;s16;;s22;s11s19;s12s22;s17s18s20;s13;s14;s27;s28;d27;d28;s15s16;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:3.3102,-2.0324,0;4.0485,-2.7069,0;3.5196,-1.0545,0;5.0059,-2.4005,0;4.4769,-.7481,0;;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;5.2249,-1.4195,0;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;6.1773,-1.1146,0;-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;2.834,-2.1848,0;3.9417,-3.1954,0;3.149,-.7189,0;5.375,-2.7377,0;4.5816,-.2591,0;-.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;6.3298,-1.5908,0;6.0249,-.6384,0;-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	CHEMBL106936_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t0.sdf