CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106936_p0_t1 (7362)

Formula C₂₃H₂₈N₅O₅S

MW 486.56

InChIKey ZXWMHVSJDRFKHN-BINQMARANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.8903

PSA 158.58

MR 139.876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.52373

PM7_Total_Energy_ev -5774.34514

PM7_Electronic_Energy_ev -52868.34714

PM7_Dipole_Debye 17.0586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.341

PM7_LUMO_Energy_ev -3.508

PM7_COSMO_Area_square_ang 466.27

PM7_COSMO_Volue_cubic_ang 575.45

PM7_Electron_Affinity_ev 3.508

PM7_Ionization_Energy_ev 11.341

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -7.4245

PM7_Electronigativity_ev 7.4245

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 7.0373037469679565

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

SMILES c1ccc(cc1)CNc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCCNc1cc(NCc2ccccc2)c(cc1N(=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/p+1/fC23H28N5O5S/h26H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,22,23,8,9,19,20,21,10,15,16,12,11,14,13,25,24,28,27,26,31,32,29,30,33,34/E:(1,2)(4,5)(6,7)(29,30)(31,32)/F:m/E:m/CRV:27.5,28.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d4s5;d8;s8;d9s11;s9d12;d6;d7;;;s10;s15;s16;;s22;s11s19;s12s22;s13;s14;s17s18s20;d26;d26;d27;d27;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;s28;/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;-2.5175,.6179,0;-3.1601,1.8777,0;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;9.0344,-.2038,0;7.9806,3.1094,0;-2.2089,1.5691,0;9.9873,.0997,0;8.8208,-1.1807,0;7.2404,3.7817,0;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;-2.0419,.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;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;-2.0546,2.0446,0;

Duplicates CHEMBL106936_p0_t1;CHEMBL106936_p7_t0;CHEMBL106936_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t1.sdf

Formula	C₂₃H₂₈N₅O₅S
MW	486.56
InChIKey	ZXWMHVSJDRFKHN-BINQMARANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.8903
PSA	158.58
MR	139.876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.52373
PM7_Total_Energy_ev	-5774.34514
PM7_Electronic_Energy_ev	-52868.34714
PM7_Dipole_Debye	17.0586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.341
PM7_LUMO_Energy_ev	-3.508
PM7_COSMO_Area_square_ang	466.27
PM7_COSMO_Volue_cubic_ang	575.45
PM7_Electron_Affinity_ev	3.508
PM7_Ionization_Energy_ev	11.341
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-7.4245
PM7_Electronigativity_ev	7.4245
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	7.0373037469679565
OPENEYE_Name	[5-[2-[5-(benzylamino)-2,4-dinitro-anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)CNc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCCNc1cc(NCc2ccccc2)c(cc1N(=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/p+1/fC23H28N5O5S/h26H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,22,23,8,9,19,20,21,10,15,16,12,11,14,13,25,24,28,27,26,31,32,29,30,33,34/E:(1,2)(4,5)(6,7)(29,30)(31,32)/F:m/E:m/CRV:27.5,28.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d4s5;d8;s8;d9s11;s9d12;d6;d7;;;s10;s15;s16;;s22;s11s19;s12s22;s13;s14;s17s18s20;d26;d26;d27;d27;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;s28;/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;-2.5175,.6179,0;-3.1601,1.8777,0;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;9.0344,-.2038,0;7.9806,3.1094,0;-2.2089,1.5691,0;9.9873,.0997,0;8.8208,-1.1807,0;7.2404,3.7817,0;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;-2.0419,.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;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;-2.0546,2.0446,0;
Duplicates	CHEMBL106936_p0_t1;CHEMBL106936_p7_t0;CHEMBL106936_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106936_p0_t1.sdf