CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194229 (107508)

Formula C₂₃H₂₄N₆OS₂

MW 464.6

InChIKey XIYOWISXRYZPJQ-MSHHZIMBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

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 4.56

logP 5.4347

PSA 152.26

MR 131.009

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.36495

PM7_Total_Energy_ev -4914.18219

PM7_Electronic_Energy_ev -48245.01307

PM7_Dipole_Debye 6.85021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 390.17

PM7_COSMO_Volue_cubic_ang 558.57

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.6057420958694544

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

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

Canonical_SMILES CCn1c(SCc2cccc(c2)C(=O)Nc2ccccc2C)nnc1Cc1csc(n1)N

InChI 1/C23H24N6OS2/c1-3-29-20(12-18-14-31-22(24)25-18)27-28-23(29)32-13-16-8-6-9-17(11-16)21(30)26-19-10-5-4-7-15(19)2/h4-11,14H,3,12-13H2,1-2H3,(H2,24,25)(H,26,30)/f/h26H,24H2

InChI_3D 1S/C23H24N6OS2/c1-3-29-20(12-18-14-31-22(24)25-18)27-28-23(29)32-13-16-8-6-9-17(11-16)21(30)26-19-10-5-4-7-15(19)2/h4-11,14H,3,12-13H2,1-2H3,(H2,24,25)(H,26,30)

AuxInfo 1/1/N:20,19,23,1,2,3,5,6,4,7,8,22,21,9,12,11,10,14,13,15,18,17,16,28,24,29,25,26,27,30,31,32/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;s4d8;d6s8;d5;d7s12;d9;;;;s10;s12;;s11;s14s15;s20;s14d17;d15;d16s25;s15s16s23;s17;s13s18;d18;s9s17;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;/rC:.5883,-8.8797,0;-.3632,-9.1873,0;-5.0286,-6.1223,0;-4.2854,-6.7915,0;.8034,-7.9031,0;-4.8167,-5.1397,0;-1.1073,-8.5114,0;-3.1207,-5.5054,0;-.3065,.9519,0;-3.3326,-6.488,0;-3.8617,-4.8262,0;.0593,-7.2272,0;-.8998,-7.528,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-2.5924,-7.1604,0;.2744,-6.2506,0;-3.3528,.0055,0;-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;-1.64,-6.8556,0;-2.8046,-8.1376,0;.5007,1.5426,0;-3.4401,-2.8712,0;.9584,-9.2159,0;-.4686,-9.6761,0;-5.5043,-6.2761,0;-4.3908,-7.2802,0;1.2798,-7.7514,0;-5.1883,-4.8051,0;-1.583,-8.6653,0;-2.6442,-5.3537,0;-.7821,1.1062,0;-.2139,-6.1431,0;.7627,-6.3582,0;.382,-5.7623,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-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;-1.5339,-6.3669,0;

Duplicates ChEBI194229

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194229.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194229.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194229.sdf

Formula	C₂₃H₂₄N₆OS₂
MW	464.6
InChIKey	XIYOWISXRYZPJQ-MSHHZIMBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
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	4.56
logP	5.4347
PSA	152.26
MR	131.009
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.36495
PM7_Total_Energy_ev	-4914.18219
PM7_Electronic_Energy_ev	-48245.01307
PM7_Dipole_Debye	6.85021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	390.17
PM7_COSMO_Volue_cubic_ang	558.57
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.6057420958694544
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(o-tolyl)benzamide
SMILES	c1ccc(c(c1)C)NC(=O)c2cccc(c2)CSc3nnc(n3CC)Cc4csc(n4)N
Canonical_SMILES	CCn1c(SCc2cccc(c2)C(=O)Nc2ccccc2C)nnc1Cc1csc(n1)N
InChI	1/C23H24N6OS2/c1-3-29-20(12-18-14-31-22(24)25-18)27-28-23(29)32-13-16-8-6-9-17(11-16)21(30)26-19-10-5-4-7-15(19)2/h4-11,14H,3,12-13H2,1-2H3,(H2,24,25)(H,26,30)/f/h26H,24H2
InChI_3D	1S/C23H24N6OS2/c1-3-29-20(12-18-14-31-22(24)25-18)27-28-23(29)32-13-16-8-6-9-17(11-16)21(30)26-19-10-5-4-7-15(19)2/h4-11,14H,3,12-13H2,1-2H3,(H2,24,25)(H,26,30)
AuxInfo	1/1/N:20,19,23,1,2,3,5,6,4,7,8,22,21,9,12,11,10,14,13,15,18,17,16,28,24,29,25,26,27,30,31,32/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;s4d8;d6s8;d5;d7s12;d9;;;;s10;s12;;s11;s14s15;s20;s14d17;d15;d16s25;s15s16s23;s17;s13s18;d18;s9s17;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;/rC:.5883,-8.8797,0;-.3632,-9.1873,0;-5.0286,-6.1223,0;-4.2854,-6.7915,0;.8034,-7.9031,0;-4.8167,-5.1397,0;-1.1073,-8.5114,0;-3.1207,-5.5054,0;-.3065,.9519,0;-3.3326,-6.488,0;-3.8617,-4.8262,0;.0593,-7.2272,0;-.8998,-7.528,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-2.5924,-7.1604,0;.2744,-6.2506,0;-3.3528,.0055,0;-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;-1.64,-6.8556,0;-2.8046,-8.1376,0;.5007,1.5426,0;-3.4401,-2.8712,0;.9584,-9.2159,0;-.4686,-9.6761,0;-5.5043,-6.2761,0;-4.3908,-7.2802,0;1.2798,-7.7514,0;-5.1883,-4.8051,0;-1.583,-8.6653,0;-2.6442,-5.3537,0;-.7821,1.1062,0;-.2139,-6.1431,0;.7627,-6.3582,0;.382,-5.7623,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-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;-1.5339,-6.3669,0;
Duplicates	ChEBI194229
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194229.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194229.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194229.sdf