CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194233 (107512)

Formula C₂₄H₂₆N₆OS₂

MW 478.63

InChIKey DFJLCSRTBYNQKT-MJFISYMWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.6887

PSA 152.26

MR 135.816

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.80774

PM7_Total_Energy_ev -5063.89173

PM7_Electronic_Energy_ev -50275.54939

PM7_Dipole_Debye 3.23427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 405.14

PM7_COSMO_Volue_cubic_ang 579.55

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 2.6392390025575447

OPENEYE_Name 3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(2-ethylphenyl)benzamide

SMILES c1ccc(c(c1)CC)NC(=O)c2cccc(c2)CSc3nnc(n3CC)Cc4csc(n4)N

Canonical_SMILES CCc1ccccc1NC(=O)c1cccc(c1)CSc1nnc(n1CC)Cc1csc(n1)N

InChI 1/C24H26N6OS2/c1-3-17-9-5-6-11-20(17)27-22(31)18-10-7-8-16(12-18)14-33-24-29-28-21(30(24)4-2)13-19-15-32-23(25)26-19/h5-12,15H,3-4,13-14H2,1-2H3,(H2,25,26)(H,27,31)/f/h27H,25H2

InChI_3D 1S/C24H26N6OS2/c1-3-17-9-5-6-11-20(17)27-22(31)18-10-7-8-16(12-18)14-33-24-29-28-21(30(24)4-2)13-19-15-32-23(25)26-19/h5-12,15H,3-4,13-14H2,1-2H3,(H2,25,26)(H,27,31)

AuxInfo 1/1/N:19,20,21,24,1,2,3,6,5,4,7,8,23,22,9,11,12,10,14,13,15,18,17,16,29,25,30,26,27,28,31,32,33/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;s4d8;d6s8;d5;d7s12;d9;;;;s10;;;s12s19;s11;s14s15;s20;s14d17;d15;d16s26;s15s16s24;s17;s13s18;d18;s9s17;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;/rC:-9.0539,-8.3337,0;-8.8474,-7.3552,0;-3.3326,-6.488,0;-4.2854,-6.7915,0;-8.3137,-9.0061,0;-3.1207,-5.5054,0;-7.8909,-7.046,0;-4.8167,-5.1397,0;-.3065,.9519,0;-5.0286,-6.1223,0;-3.8617,-4.8262,0;-7.3572,-8.6969,0;-7.141,-7.7153,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.9801,-6.4299,0;-5.8769,-10.0418,0;-3.3528,.0055,0;-6.6171,-9.3693,0;-3.6509,-3.8487,0;-.5889,-.8082,0;-2.766,-.8042,0;1.0014,0,0;-.8683,-2.5691,0;-1.6823,-3.1578,0;-2.1792,-1.6139,0;2.2646,1.2597,0;-6.1895,-7.4077,0;-6.7222,-5.7596,0;.5007,1.5426,0;-3.4401,-2.8712,0;-9.5297,-8.4875,0;-9.2189,-7.0206,0;-2.9625,-6.8242,0;-4.3908,-7.2802,0;-8.4191,-9.4949,0;-2.6442,-5.3537,0;-7.7877,-6.5568,0;-5.1883,-4.8051,0;-.7821,1.1062,0;-5.5407,-9.6717,0;-6.2131,-10.4119,0;-5.5068,-10.378,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-6.2809,-8.9993,0;-6.9533,-9.7394,0;-4.1396,-3.7433,0;-3.1621,-3.9541,0;-.993,-.5138,0;-.1847,-1.1027,0;-3.1709,-1.0976,0;-2.3611,-.5108,0;2.3692,1.7486,0;2.6357,.9246,0;-5.8184,-7.7428,0;

Duplicates ChEBI194233

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194233.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194233.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194233.sdf

Formula	C₂₄H₂₆N₆OS₂
MW	478.63
InChIKey	DFJLCSRTBYNQKT-MJFISYMWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.6887
PSA	152.26
MR	135.816
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.80774
PM7_Total_Energy_ev	-5063.89173
PM7_Electronic_Energy_ev	-50275.54939
PM7_Dipole_Debye	3.23427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	405.14
PM7_COSMO_Volue_cubic_ang	579.55
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	2.6392390025575447
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(2-ethylphenyl)benzamide
SMILES	c1ccc(c(c1)CC)NC(=O)c2cccc(c2)CSc3nnc(n3CC)Cc4csc(n4)N
Canonical_SMILES	CCc1ccccc1NC(=O)c1cccc(c1)CSc1nnc(n1CC)Cc1csc(n1)N
InChI	1/C24H26N6OS2/c1-3-17-9-5-6-11-20(17)27-22(31)18-10-7-8-16(12-18)14-33-24-29-28-21(30(24)4-2)13-19-15-32-23(25)26-19/h5-12,15H,3-4,13-14H2,1-2H3,(H2,25,26)(H,27,31)/f/h27H,25H2
InChI_3D	1S/C24H26N6OS2/c1-3-17-9-5-6-11-20(17)27-22(31)18-10-7-8-16(12-18)14-33-24-29-28-21(30(24)4-2)13-19-15-32-23(25)26-19/h5-12,15H,3-4,13-14H2,1-2H3,(H2,25,26)(H,27,31)
AuxInfo	1/1/N:19,20,21,24,1,2,3,6,5,4,7,8,23,22,9,11,12,10,14,13,15,18,17,16,29,25,30,26,27,28,31,32,33/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;s4d8;d6s8;d5;d7s12;d9;;;;s10;;;s12s19;s11;s14s15;s20;s14d17;d15;d16s26;s15s16s24;s17;s13s18;d18;s9s17;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;/rC:-9.0539,-8.3337,0;-8.8474,-7.3552,0;-3.3326,-6.488,0;-4.2854,-6.7915,0;-8.3137,-9.0061,0;-3.1207,-5.5054,0;-7.8909,-7.046,0;-4.8167,-5.1397,0;-.3065,.9519,0;-5.0286,-6.1223,0;-3.8617,-4.8262,0;-7.3572,-8.6969,0;-7.141,-7.7153,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.9801,-6.4299,0;-5.8769,-10.0418,0;-3.3528,.0055,0;-6.6171,-9.3693,0;-3.6509,-3.8487,0;-.5889,-.8082,0;-2.766,-.8042,0;1.0014,0,0;-.8683,-2.5691,0;-1.6823,-3.1578,0;-2.1792,-1.6139,0;2.2646,1.2597,0;-6.1895,-7.4077,0;-6.7222,-5.7596,0;.5007,1.5426,0;-3.4401,-2.8712,0;-9.5297,-8.4875,0;-9.2189,-7.0206,0;-2.9625,-6.8242,0;-4.3908,-7.2802,0;-8.4191,-9.4949,0;-2.6442,-5.3537,0;-7.7877,-6.5568,0;-5.1883,-4.8051,0;-.7821,1.1062,0;-5.5407,-9.6717,0;-6.2131,-10.4119,0;-5.5068,-10.378,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-6.2809,-8.9993,0;-6.9533,-9.7394,0;-4.1396,-3.7433,0;-3.1621,-3.9541,0;-.993,-.5138,0;-.1847,-1.1027,0;-3.1709,-1.0976,0;-2.3611,-.5108,0;2.3692,1.7486,0;2.6357,.9246,0;-5.8184,-7.7428,0;
Duplicates	ChEBI194233
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194233.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194233.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194233.sdf