CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106782_p0_t1 (7188)

Formula C₁₉H₂₈N₅O₅S

MW 438.52

InChIKey JONYPUKQVRMTRD-BQMKEDFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 59

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 3.98

logP 4.1001

PSA 158.58

MR 125.003

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.45643

PM7_Total_Energy_ev -5283.65299

PM7_Electronic_Energy_ev -46771.03687

PM7_Dipole_Debye 13.79007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.364

PM7_LUMO_Energy_ev -3.54

PM7_COSMO_Area_square_ang 423.27

PM7_COSMO_Volue_cubic_ang 524.64

PM7_Electron_Affinity_ev 3.54

PM7_Ionization_Energy_ev 11.364

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -7.452

PM7_Electronigativity_ev 7.452

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 7.097687116564417

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

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

Canonical_SMILES CCCNc1cc(NCCSCc2ccc(o2)C[NH+](C)C)c(cc1N(=O)=O)N(=O)=O

InChI 1/C19H27N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3/p+1/fC19H28N5O5S/h22H/q+1

InChI_3D 1S/C19H27N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3/p+1

AuxInfo 1/1/N:11,12,13,16,1,2,17,18,19,3,4,14,15,9,10,5,6,7,8,20,21,24,22,23,25,26,27,28,29,30/E:(2,3)(25,26)(27,28)/F:m/E:m/CRV:23.5,24.5/rA:58nCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;s9;s10;s11;s16;;s18;s5s17;s6s18;s7;s8;s12s13s14;d22;d22;d23;d23;s9s10;s15s19;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;/rC:;1.0015,0,0;5.532,4.1395,0;7.439,4.7592,0;5.7412,5.1174,0;6.28,3.4681,0;6.6909,5.4307,0;7.2373,3.7745,0;-.3065,.9518,0;1.3133,.9518,0;2.1453,4.8539,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.0959,5.1644,0;4.0465,5.4749,0;5.1193,2.1825,0;4.1678,1.8749,0;4.997,5.7854,0;6.0707,2.4902,0;6.8959,6.4094,0;7.9815,3.1065,0;-2.2089,1.5691,0;7.846,6.7213,0;6.1507,7.0763,0;7.7751,2.1281,0;8.9321,3.417,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;5.0565,3.985,0;7.9138,4.9159,0;2.3006,4.3786,0;1.9901,5.3292,0;1.67,4.6987,0;-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;2.1109,1.7352,0;2.4186,.7837,0;2.9406,5.6397,0;3.2511,4.6891,0;3.8912,5.9502,0;4.2017,4.9996,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;5.1002,6.2746,0;6.4418,2.1551,0;-2.0546,2.0446,0;

Duplicates CHEMBL106782_p0_t1;CHEMBL106782_p7_t0;CHEMBL106782_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t1.sdf

Formula	C₁₉H₂₈N₅O₅S
MW	438.52
InChIKey	JONYPUKQVRMTRD-BQMKEDFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	59
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	3.98
logP	4.1001
PSA	158.58
MR	125.003
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.45643
PM7_Total_Energy_ev	-5283.65299
PM7_Electronic_Energy_ev	-46771.03687
PM7_Dipole_Debye	13.79007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.364
PM7_LUMO_Energy_ev	-3.54
PM7_COSMO_Area_square_ang	423.27
PM7_COSMO_Volue_cubic_ang	524.64
PM7_Electron_Affinity_ev	3.54
PM7_Ionization_Energy_ev	11.364
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-7.452
PM7_Electronigativity_ev	7.452
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	7.097687116564417
OPENEYE_Name	[5-[2-[2,4-dinitro-5-(propylamino)anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1cc(oc1C[NH+](C)C)CSCCNc2cc(c(cc2N(=O)=O)N(=O)=O)NCCC
Canonical_SMILES	CCCNc1cc(NCCSCc2ccc(o2)C[NH+](C)C)c(cc1N(=O)=O)N(=O)=O
InChI	1/C19H27N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3/p+1/fC19H28N5O5S/h22H/q+1
InChI_3D	1S/C19H27N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3/p+1
AuxInfo	1/1/N:11,12,13,16,1,2,17,18,19,3,4,14,15,9,10,5,6,7,8,20,21,24,22,23,25,26,27,28,29,30/E:(2,3)(25,26)(27,28)/F:m/E:m/CRV:23.5,24.5/rA:58nCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;s9;s10;s11;s16;;s18;s5s17;s6s18;s7;s8;s12s13s14;d22;d22;d23;d23;s9s10;s15s19;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;/rC:;1.0015,0,0;5.532,4.1395,0;7.439,4.7592,0;5.7412,5.1174,0;6.28,3.4681,0;6.6909,5.4307,0;7.2373,3.7745,0;-.3065,.9518,0;1.3133,.9518,0;2.1453,4.8539,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.0959,5.1644,0;4.0465,5.4749,0;5.1193,2.1825,0;4.1678,1.8749,0;4.997,5.7854,0;6.0707,2.4902,0;6.8959,6.4094,0;7.9815,3.1065,0;-2.2089,1.5691,0;7.846,6.7213,0;6.1507,7.0763,0;7.7751,2.1281,0;8.9321,3.417,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;5.0565,3.985,0;7.9138,4.9159,0;2.3006,4.3786,0;1.9901,5.3292,0;1.67,4.6987,0;-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;2.1109,1.7352,0;2.4186,.7837,0;2.9406,5.6397,0;3.2511,4.6891,0;3.8912,5.9502,0;4.2017,4.9996,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;5.1002,6.2746,0;6.4418,2.1551,0;-2.0546,2.0446,0;
Duplicates	CHEMBL106782_p0_t1;CHEMBL106782_p7_t0;CHEMBL106782_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t1.sdf