CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194227 (107506)

Formula C₂₄H₂₆N₆OS₂

MW 478.63

InChIKey UBMFELQSMOZGLC-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 66.22778

PM7_Total_Energy_ev -5064.12785

PM7_Electronic_Energy_ev -49604.83886

PM7_Dipole_Debye 9.02289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 431.45

PM7_COSMO_Volue_cubic_ang 570.99

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 2.838281200839014

OPENEYE_Name 3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(2,6-dimethylphenyl)benzamide

SMILES c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4c(cccc4C)C

Canonical_SMILES CCn1c(SCc2cccc(c2)C(=O)Nc2c(C)cccc2C)nnc1Cc1csc(n1)N

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

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

AuxInfo 1/1/N:21,19,20,24,2,1,5,6,4,3,7,23,22,8,11,12,10,9,14,15,13,18,17,16,29,25,30,26,27,28,31,32,33/E:(2,3)(7,8)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5;d6;d11s12;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;-9.7676,-8.5644,0;-4.2854,-6.7915,0;-3.1207,-5.5054,0;-9.561,-7.5859,0;-9.0273,-9.2368,0;-4.8167,-5.1397,0;-.3065,.9519,0;-5.0286,-6.1223,0;-3.8617,-4.8262,0;-8.6046,-7.2767,0;-8.0709,-8.9276,0;-7.8546,-7.946,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.9801,-6.4299,0;-8.3981,-6.2983,0;-7.3307,-9.6,0;-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;-6.1895,-7.4077,0;-6.7222,-5.7596,0;.5007,1.5426,0;-3.4401,-2.8712,0;-2.9625,-6.8242,0;-10.2433,-8.7182,0;-4.3908,-7.2802,0;-2.6442,-5.3537,0;-9.9326,-7.2513,0;-9.1327,-9.7256,0;-5.1883,-4.8051,0;-.7821,1.1062,0;-8.8873,-6.195,0;-7.9088,-6.4015,0;-8.2948,-5.8091,0;-6.9945,-9.23,0;-7.6669,-9.9701,0;-6.9606,-9.9363,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-3.1621,-3.9541,0;-4.1396,-3.7433,0;-.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 ChEBI194227

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194227.sdf

Formula	C₂₄H₂₆N₆OS₂
MW	478.63
InChIKey	UBMFELQSMOZGLC-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	66.22778
PM7_Total_Energy_ev	-5064.12785
PM7_Electronic_Energy_ev	-49604.83886
PM7_Dipole_Debye	9.02289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	431.45
PM7_COSMO_Volue_cubic_ang	570.99
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	2.838281200839014
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(2,6-dimethylphenyl)benzamide
SMILES	c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4c(cccc4C)C
Canonical_SMILES	CCn1c(SCc2cccc(c2)C(=O)Nc2c(C)cccc2C)nnc1Cc1csc(n1)N
InChI	1/C24H26N6OS2/c1-4-30-20(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-9-6-10-18(11-17)22(31)27-21-15(2)7-5-8-16(21)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31)/f/h27H,25H2
InChI_3D	1S/C24H26N6OS2/c1-4-30-20(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-9-6-10-18(11-17)22(31)27-21-15(2)7-5-8-16(21)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31)
AuxInfo	1/1/N:21,19,20,24,2,1,5,6,4,3,7,23,22,8,11,12,10,9,14,15,13,18,17,16,29,25,30,26,27,28,31,32,33/E:(2,3)(7,8)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5;d6;d11s12;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;-9.7676,-8.5644,0;-4.2854,-6.7915,0;-3.1207,-5.5054,0;-9.561,-7.5859,0;-9.0273,-9.2368,0;-4.8167,-5.1397,0;-.3065,.9519,0;-5.0286,-6.1223,0;-3.8617,-4.8262,0;-8.6046,-7.2767,0;-8.0709,-8.9276,0;-7.8546,-7.946,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.9801,-6.4299,0;-8.3981,-6.2983,0;-7.3307,-9.6,0;-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;-6.1895,-7.4077,0;-6.7222,-5.7596,0;.5007,1.5426,0;-3.4401,-2.8712,0;-2.9625,-6.8242,0;-10.2433,-8.7182,0;-4.3908,-7.2802,0;-2.6442,-5.3537,0;-9.9326,-7.2513,0;-9.1327,-9.7256,0;-5.1883,-4.8051,0;-.7821,1.1062,0;-8.8873,-6.195,0;-7.9088,-6.4015,0;-8.2948,-5.8091,0;-6.9945,-9.23,0;-7.6669,-9.9701,0;-6.9606,-9.9363,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-3.1621,-3.9541,0;-4.1396,-3.7433,0;-.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	ChEBI194227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194227.sdf