CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194228 (107507)

Formula C₂₄H₂₆N₆OS₂

MW 478.63

InChIKey AVODVTCPCUTBMG-SWUIVHNENA-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 55.22516

PM7_Total_Energy_ev -5064.44692

PM7_Electronic_Energy_ev -50636.4178

PM7_Dipole_Debye 7.21405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 412.81

PM7_COSMO_Volue_cubic_ang 575.45

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 2.563496653796654

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

SMILES c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4cc(cc(c4)C)C

Canonical_SMILES CCn1c(SCc2cccc(c2)C(=O)Nc2cc(C)cc(c2)C)nnc1Cc1csc(n1)N

InChI 1/C24H26N6OS2/c1-4-30-21(12-20-14-32-23(25)27-20)28-29-24(30)33-13-17-6-5-7-18(11-17)22(31)26-19-9-15(2)8-16(3)10-19/h5-11,14H,4,12-13H2,1-3H3,(H2,25,27)(H,26,31)/f/h26H,25H2

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

AuxInfo 1/1/N:21,19,20,24,1,3,2,5,6,7,4,23,22,8,11,12,10,9,13,14,15,18,17,16,29,30,25,26,27,28,31,32,33/E:(2,3)(9,10)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;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:-3.3326,-6.488,0;-4.2854,-6.7915,0;-3.1207,-5.5054,0;-4.8167,-5.1397,0;-9.5867,-6.6856,0;-7.89,-7.0488,0;-8.4237,-5.398,0;-.3065,.9519,0;-5.0286,-6.1223,0;-3.8617,-4.8262,0;-8.8465,-7.358,0;-9.3802,-5.7071,0;-7.6738,-6.0672,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.9801,-6.4299,0;-9.0573,-8.3356,0;-10.1233,-5.038,0;-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;-6.7222,-5.7596,0;-6.1895,-7.4077,0;.5007,1.5426,0;-3.4401,-2.8712,0;-2.9625,-6.8242,0;-4.3908,-7.2802,0;-2.6442,-5.3537,0;-5.1883,-4.8051,0;-10.0625,-6.8394,0;-7.5199,-7.3851,0;-8.3204,-4.9087,0;-.7821,1.1062,0;-9.546,-8.2302,0;-8.5685,-8.441,0;-9.1627,-8.8243,0;-9.7887,-4.6664,0;-10.4579,-5.4095,0;-10.4948,-4.7034,0;-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;-6.6176,-5.2707,0;

Duplicates ChEBI194228

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194228.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194228.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194228.sdf

Formula	C₂₄H₂₆N₆OS₂
MW	478.63
InChIKey	AVODVTCPCUTBMG-SWUIVHNENA-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	55.22516
PM7_Total_Energy_ev	-5064.44692
PM7_Electronic_Energy_ev	-50636.4178
PM7_Dipole_Debye	7.21405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	412.81
PM7_COSMO_Volue_cubic_ang	575.45
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	2.563496653796654
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(3,5-dimethylphenyl)benzamide
SMILES	c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4cc(cc(c4)C)C
Canonical_SMILES	CCn1c(SCc2cccc(c2)C(=O)Nc2cc(C)cc(c2)C)nnc1Cc1csc(n1)N
InChI	1/C24H26N6OS2/c1-4-30-21(12-20-14-32-23(25)27-20)28-29-24(30)33-13-17-6-5-7-18(11-17)22(31)26-19-9-15(2)8-16(3)10-19/h5-11,14H,4,12-13H2,1-3H3,(H2,25,27)(H,26,31)/f/h26H,25H2
InChI_3D	1S/C24H26N6OS2/c1-4-30-21(12-20-14-32-23(25)27-20)28-29-24(30)33-13-17-6-5-7-18(11-17)22(31)26-19-9-15(2)8-16(3)10-19/h5-11,14H,4,12-13H2,1-3H3,(H2,25,27)(H,26,31)
AuxInfo	1/1/N:21,19,20,24,1,3,2,5,6,7,4,23,22,8,11,12,10,9,13,14,15,18,17,16,29,30,25,26,27,28,31,32,33/E:(2,3)(9,10)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;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:-3.3326,-6.488,0;-4.2854,-6.7915,0;-3.1207,-5.5054,0;-4.8167,-5.1397,0;-9.5867,-6.6856,0;-7.89,-7.0488,0;-8.4237,-5.398,0;-.3065,.9519,0;-5.0286,-6.1223,0;-3.8617,-4.8262,0;-8.8465,-7.358,0;-9.3802,-5.7071,0;-7.6738,-6.0672,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.9801,-6.4299,0;-9.0573,-8.3356,0;-10.1233,-5.038,0;-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;-6.7222,-5.7596,0;-6.1895,-7.4077,0;.5007,1.5426,0;-3.4401,-2.8712,0;-2.9625,-6.8242,0;-4.3908,-7.2802,0;-2.6442,-5.3537,0;-5.1883,-4.8051,0;-10.0625,-6.8394,0;-7.5199,-7.3851,0;-8.3204,-4.9087,0;-.7821,1.1062,0;-9.546,-8.2302,0;-8.5685,-8.441,0;-9.1627,-8.8243,0;-9.7887,-4.6664,0;-10.4579,-5.4095,0;-10.4948,-4.7034,0;-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;-6.6176,-5.2707,0;
Duplicates	ChEBI194228
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194228.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194228.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194228.sdf