CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194225 (107504)

Formula C₂₄H₂₆N₆OS₂

MW 478.63

InChIKey RKXKUIOLPQTDAD-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 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 4.86

logP 5.7431

PSA 152.26

MR 135.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.15927

PM7_Total_Energy_ev -5064.31137

PM7_Electronic_Energy_ev -50602.11175

PM7_Dipole_Debye 6.42007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 409.18

PM7_COSMO_Volue_cubic_ang 579.53

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 2.541185301016419

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

SMILES c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4ccc(cc4C)C

Canonical_SMILES CCn1c(SCc2cccc(c2)C(=O)Nc2ccc(cc2C)C)nnc1Cc1csc(n1)N

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

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

AuxInfo 1/1/N:21,19,20,24,1,3,2,4,5,7,6,23,22,8,11,12,10,9,14,13,15,18,17,16,29,25,30,26,27,28,31,32,33/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2d6;d3s6;s4d7;s7;s5d12;d8;;;;s9;s11;s12;;s10;s14s15;s21;s14d17;d15;d16s26;s15s16s24;s17;s13s18;d18;s8s17;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;/rC:-5.1544,-5.1607,0;-5.1512,-6.1607,0;-4.284,-4.6578,0;-4.2925,-10.6759,0;-4.2914,-9.6707,0;-3.416,-6.1601,0;-2.5575,-10.6779,0;-.3065,.9519,0;-4.2864,-6.663,0;-3.4104,-5.155,0;-3.4256,-11.1744,0;-2.5564,-9.6727,0;-3.4233,-9.164,0;;-1.1777,-1.6165,0;-1.6789,-3.1545,0;1.3131,.9519,0;-4.2876,-7.663,0;-3.4268,-12.1744,0;-1.6883,-9.1763,0;1.0329,-3.1898,0;-2.5445,-4.6548,0;-.5889,-.8082,0;.0823,-2.8794,0;1.0014,0,0;-2.1793,-1.6139,0;-2.4902,-2.5692,0;-.8684,-2.569,0;2.2646,1.2597,0;-3.4221,-8.164,0;-5.1542,-8.162,0;.5007,1.5426,0;-1.6786,-4.1545,0;-5.5878,-4.9115,0;-5.5841,-6.4109,0;-4.2856,-4.1579,0;-4.7255,-10.926,0;-4.7248,-9.4215,0;-2.9837,-6.4113,0;-2.1252,-10.929,0;-.7821,1.1062,0;-2.9268,-12.175,0;-3.9268,-12.1738,0;-3.4274,-12.6744,0;-1.9365,-8.7422,0;-1.4401,-9.6103,0;-1.2543,-8.9281,0;.8777,-3.6651,0;1.1881,-2.7144,0;1.5082,-3.3449,0;-2.7946,-4.2218,0;-2.2944,-5.0877,0;-.1847,-1.1027,0;-.993,-.5138,0;.2375,-2.4041,0;-.0729,-3.3547,0;2.3692,1.7486,0;2.6357,.9246,0;-2.9888,-7.9145,0;

Duplicates ChEBI194225

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194225.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194225.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194225.sdf

Formula	C₂₄H₂₆N₆OS₂
MW	478.63
InChIKey	RKXKUIOLPQTDAD-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	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	4.86
logP	5.7431
PSA	152.26
MR	135.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.15927
PM7_Total_Energy_ev	-5064.31137
PM7_Electronic_Energy_ev	-50602.11175
PM7_Dipole_Debye	6.42007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	409.18
PM7_COSMO_Volue_cubic_ang	579.53
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	2.541185301016419
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(2,4-dimethylphenyl)benzamide
SMILES	c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4ccc(cc4C)C
Canonical_SMILES	CCn1c(SCc2cccc(c2)C(=O)Nc2ccc(cc2C)C)nnc1Cc1csc(n1)N
InChI	1/C24H26N6OS2/c1-4-30-21(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-6-5-7-18(11-17)22(31)27-20-9-8-15(2)10-16(20)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31)/f/h27H,25H2
InChI_3D	1S/C24H26N6OS2/c1-4-30-21(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-6-5-7-18(11-17)22(31)27-20-9-8-15(2)10-16(20)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31)
AuxInfo	1/1/N:21,19,20,24,1,3,2,4,5,7,6,23,22,8,11,12,10,9,14,13,15,18,17,16,29,25,30,26,27,28,31,32,33/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2d6;d3s6;s4d7;s7;s5d12;d8;;;;s9;s11;s12;;s10;s14s15;s21;s14d17;d15;d16s26;s15s16s24;s17;s13s18;d18;s8s17;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;/rC:-5.1544,-5.1607,0;-5.1512,-6.1607,0;-4.284,-4.6578,0;-4.2925,-10.6759,0;-4.2914,-9.6707,0;-3.416,-6.1601,0;-2.5575,-10.6779,0;-.3065,.9519,0;-4.2864,-6.663,0;-3.4104,-5.155,0;-3.4256,-11.1744,0;-2.5564,-9.6727,0;-3.4233,-9.164,0;;-1.1777,-1.6165,0;-1.6789,-3.1545,0;1.3131,.9519,0;-4.2876,-7.663,0;-3.4268,-12.1744,0;-1.6883,-9.1763,0;1.0329,-3.1898,0;-2.5445,-4.6548,0;-.5889,-.8082,0;.0823,-2.8794,0;1.0014,0,0;-2.1793,-1.6139,0;-2.4902,-2.5692,0;-.8684,-2.569,0;2.2646,1.2597,0;-3.4221,-8.164,0;-5.1542,-8.162,0;.5007,1.5426,0;-1.6786,-4.1545,0;-5.5878,-4.9115,0;-5.5841,-6.4109,0;-4.2856,-4.1579,0;-4.7255,-10.926,0;-4.7248,-9.4215,0;-2.9837,-6.4113,0;-2.1252,-10.929,0;-.7821,1.1062,0;-2.9268,-12.175,0;-3.9268,-12.1738,0;-3.4274,-12.6744,0;-1.9365,-8.7422,0;-1.4401,-9.6103,0;-1.2543,-8.9281,0;.8777,-3.6651,0;1.1881,-2.7144,0;1.5082,-3.3449,0;-2.7946,-4.2218,0;-2.2944,-5.0877,0;-.1847,-1.1027,0;-.993,-.5138,0;.2375,-2.4041,0;-.0729,-3.3547,0;2.3692,1.7486,0;2.6357,.9246,0;-2.9888,-7.9145,0;
Duplicates	ChEBI194225
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194225.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194225.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194225.sdf