CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106082_p0_t0 (6380)

Formula C₂₃H₂₄N₆O₅S

MW 496.54

InChIKey MVJGXHDGHVCSQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.78

logP 6.09338

PSA 188.85

MR 135.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.70756

PM7_Total_Energy_ev -5911.58182

PM7_Electronic_Energy_ev -52393.42932

PM7_Dipole_Debye 9.27299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 481.16

PM7_COSMO_Volue_cubic_ang 581.52

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 3.7037357904085257

OPENEYE_Name 2-[5-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethylamino]-2,4-dinitro-anilino]benzonitrile

SMILES C(#N)c1ccccc1Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C

Canonical_SMILES N#Cc1ccccc1Nc1cc(NCCSCc2ccc(o2)CN(C)C)c(cc1[N](=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

InChI_3D 1S/C23H26N6O5S/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,(H,30,31)(H,32,33)

AuxInfo 1/0/N:18,19,2,3,4,5,6,7,22,23,8,9,1,20,21,10,16,17,11,13,12,15,14,24,26,25,27,29,28,31,33,30,32,34,35/E:(1,2)(30,31)(32,33)/CRV:28.5,29.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s6;;;s1d4;d5s10;d8;s8;d9s12;s9d13;d6;d7;;;s16;s17;;s22;t1;s11s12;s13s22;s18s19s20;s14;s15;s28;s29;d28;d29;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;/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;-2.9517,.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;6.7204,-3.6733,0;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;-.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 CHEMBL106082_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t0.sdf

Formula	C₂₃H₂₄N₆O₅S
MW	496.54
InChIKey	MVJGXHDGHVCSQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.78
logP	6.09338
PSA	188.85
MR	135.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.70756
PM7_Total_Energy_ev	-5911.58182
PM7_Electronic_Energy_ev	-52393.42932
PM7_Dipole_Debye	9.27299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	481.16
PM7_COSMO_Volue_cubic_ang	581.52
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	3.7037357904085257
OPENEYE_Name	2-[5-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethylamino]-2,4-dinitro-anilino]benzonitrile
SMILES	C(#N)c1ccccc1Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C
Canonical_SMILES	N#Cc1ccccc1Nc1cc(NCCSCc2ccc(o2)CN(C)C)c(cc1[N](=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
InChI_3D	1S/C23H26N6O5S/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,(H,30,31)(H,32,33)
AuxInfo	1/0/N:18,19,2,3,4,5,6,7,22,23,8,9,1,20,21,10,16,17,11,13,12,15,14,24,26,25,27,29,28,31,33,30,32,34,35/E:(1,2)(30,31)(32,33)/CRV:28.5,29.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s6;;;s1d4;d5s10;d8;s8;d9s12;s9d13;d6;d7;;;s16;s17;;s22;t1;s11s12;s13s22;s18s19s20;s14;s15;s28;s29;d28;d29;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;/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;-2.9517,.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;6.7204,-3.6733,0;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;-.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	CHEMBL106082_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106082_p0_t0.sdf