CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106082_p0_t1 (6381)

Formula C₂₃H₂₅N₆O₅S

MW 497.55

InChIKey MVJGXHDGHVCSQW-FYUXHQJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 4

logP 4.89348

PSA 182.37

MR 140.342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.7269

PM7_Total_Energy_ev -5919.10711

PM7_Electronic_Energy_ev -54531.6616

PM7_Dipole_Debye 21.34432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.229

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 465.41

PM7_COSMO_Volue_cubic_ang 583.47

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 11.229

PM7_Energy_Gap_ev 7.354

PM7_Global_Hardness_ev 3.677

PM7_Global_Softness_ev 0.27196083763937995

PM7_Chemical_Potential_ev -7.552

PM7_Electronigativity_ev 7.552

PM7_Back_Donation_Energy_ev -0.91925

PM7_Electrophilicity_ev 7.755330976339407

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

SMILES C(#N)c1ccccc1Nc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C

Canonical_SMILES N#Cc1ccccc1Nc1cc(NCCSCc2ccc(o2)C[NH+](C)C)c(cc1N(=O)=O)N(=O)=O

InChI 1/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3/p+1/fC23H25N6O5S/h27H/q+1

InChI_3D 1S/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,2,3,4,5,6,7,22,23,8,9,1,20,21,10,16,17,11,13,12,15,14,24,26,25,29,28,27,32,33,30,31,34,35/E:(1,2)(30,31)(32,33)/F:m/E:m/CRV:28.5,29.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s6;;;s1d4;d5s10;d8;s8;d9s12;s9d13;d6;d7;;;s16;s17;;s22;t1;s11s12;s13s22;s14;s15;s18s19s20;d27;d27;d28;d28;s16s17;s21s23;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s29;/rC:5.9822,-2.9988,0;3.5483,-1.9562,0;3.7577,-.9783,0;4.2866,-2.6307,0;4.715,-.6718,0;;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;5.244,-2.3242,0;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;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;6.7204,-3.6733,0;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;3.0721,-2.1086,0;3.3871,-.6427,0;4.1798,-3.1192,0;4.8197,-.1829,0;-.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;-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 CHEMBL106082_p0_t1;CHEMBL106082_p7_t0;CHEMBL106082_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t1.sdf

Formula	C₂₃H₂₅N₆O₅S
MW	497.55
InChIKey	MVJGXHDGHVCSQW-FYUXHQJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	4
logP	4.89348
PSA	182.37
MR	140.342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.7269
PM7_Total_Energy_ev	-5919.10711
PM7_Electronic_Energy_ev	-54531.6616
PM7_Dipole_Debye	21.34432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.229
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	465.41
PM7_COSMO_Volue_cubic_ang	583.47
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	11.229
PM7_Energy_Gap_ev	7.354
PM7_Global_Hardness_ev	3.677
PM7_Global_Softness_ev	0.27196083763937995
PM7_Chemical_Potential_ev	-7.552
PM7_Electronigativity_ev	7.552
PM7_Back_Donation_Energy_ev	-0.91925
PM7_Electrophilicity_ev	7.755330976339407
OPENEYE_Name	[5-[2-[5-(2-cyanoanilino)-2,4-dinitro-anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	C(#N)c1ccccc1Nc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C
Canonical_SMILES	N#Cc1ccccc1Nc1cc(NCCSCc2ccc(o2)C[NH+](C)C)c(cc1N(=O)=O)N(=O)=O
InChI	1/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3/p+1/fC23H25N6O5S/h27H/q+1
InChI_3D	1S/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,2,3,4,5,6,7,22,23,8,9,1,20,21,10,16,17,11,13,12,15,14,24,26,25,29,28,27,32,33,30,31,34,35/E:(1,2)(30,31)(32,33)/F:m/E:m/CRV:28.5,29.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s6;;;s1d4;d5s10;d8;s8;d9s12;s9d13;d6;d7;;;s16;s17;;s22;t1;s11s12;s13s22;s14;s15;s18s19s20;d27;d27;d28;d28;s16s17;s21s23;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s29;/rC:5.9822,-2.9988,0;3.5483,-1.9562,0;3.7577,-.9783,0;4.2866,-2.6307,0;4.715,-.6718,0;;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;5.244,-2.3242,0;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;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;6.7204,-3.6733,0;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;3.0721,-2.1086,0;3.3871,-.6427,0;4.1798,-3.1192,0;4.8197,-.1829,0;-.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;-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	CHEMBL106082_p0_t1;CHEMBL106082_p7_t0;CHEMBL106082_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t1.sdf