CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194234 (107513)

Formula C₂₄H₂₆N₆O₂S₂

MW 494.63

InChIKey GYLMMDNXCAFUKV-SWUIVHNENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.525

PSA 161.49

MR 137.342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.82696

PM7_Total_Energy_ev -5359.16246

PM7_Electronic_Energy_ev -53670.92548

PM7_Dipole_Debye 8.15464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 422.57

PM7_COSMO_Volue_cubic_ang 591.54

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 2.619703054078589

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

SMILES c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4cccc(c4)OCC

Canonical_SMILES CCOc1cccc(c1)NC(=O)c1cccc(c1)CSc1nnc(n1CC)Cc1csc(n1)N

InChI 1/C24H26N6O2S2/c1-3-30-21(13-19-15-33-23(25)27-19)28-29-24(30)34-14-16-7-5-8-17(11-16)22(31)26-18-9-6-10-20(12-18)32-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H2,25,27)(H,26,31)/f/h26H,25H2

InChI_3D 1S/C24H26N6O2S2/c1-3-30-21(13-19-15-33-23(25)27-19)28-29-24(30)34-14-16-7-5-8-17(11-16)22(31)26-18-9-6-10-20(12-18)32-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H2,25,27)(H,26,31)

AuxInfo 1/1/N:19,20,23,24,1,2,4,3,5,6,7,8,22,21,9,11,10,12,14,13,15,18,17,16,29,30,25,26,27,28,31,32,33,34/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3d7;d4s7;s5d8;d6s8;d9;;;;s10;;;s11;s14s15;s19;s20;s14d17;d15;d16s26;s15s16s23;s17;s12s18;d18;s13s24;s9s17;s16s21;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:-3.3326,-6.488,0;-8.302,-9.0046,0;-4.2854,-6.7915,0;-3.1207,-5.5054,0;-7.3518,-8.6929,0;-9.049,-8.332,0;-4.8167,-5.1397,0;-7.888,-7.0427,0;-.3065,.9519,0;-5.0286,-6.1223,0;-3.8617,-4.8262,0;-7.141,-7.7153,0;-8.8458,-7.3476,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.9801,-6.4299,0;-3.3528,.0055,0;-11.491,-7.2964,0;-3.6509,-3.8487,0;-.5889,-.8082,0;-2.766,-.8042,0;-10.5399,-6.9874,0;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;-9.5889,-6.6784,0;.5007,1.5426,0;-3.4401,-2.8712,0;-2.9625,-6.8242,0;-8.4053,-9.4938,0;-4.3908,-7.2802,0;-2.6442,-5.3537,0;-6.9802,-9.0274,0;-9.524,-8.4879,0;-5.1883,-4.8051,0;-7.7826,-6.5539,0;-.7821,1.1062,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-11.3365,-7.7719,0;-11.6455,-6.8208,0;-11.9665,-7.4509,0;-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;-10.6944,-6.5119,0;-10.3855,-7.4629,0;2.3692,1.7486,0;2.6357,.9246,0;-5.8184,-7.7428,0;

Duplicates ChEBI194234

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194234.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194234.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194234.sdf

Formula	C₂₄H₂₆N₆O₂S₂
MW	494.63
InChIKey	GYLMMDNXCAFUKV-SWUIVHNENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.525
PSA	161.49
MR	137.342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.82696
PM7_Total_Energy_ev	-5359.16246
PM7_Electronic_Energy_ev	-53670.92548
PM7_Dipole_Debye	8.15464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	422.57
PM7_COSMO_Volue_cubic_ang	591.54
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	2.619703054078589
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(3-ethoxyphenyl)benzamide
SMILES	c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4cccc(c4)OCC
Canonical_SMILES	CCOc1cccc(c1)NC(=O)c1cccc(c1)CSc1nnc(n1CC)Cc1csc(n1)N
InChI	1/C24H26N6O2S2/c1-3-30-21(13-19-15-33-23(25)27-19)28-29-24(30)34-14-16-7-5-8-17(11-16)22(31)26-18-9-6-10-20(12-18)32-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H2,25,27)(H,26,31)/f/h26H,25H2
InChI_3D	1S/C24H26N6O2S2/c1-3-30-21(13-19-15-33-23(25)27-19)28-29-24(30)34-14-16-7-5-8-17(11-16)22(31)26-18-9-6-10-20(12-18)32-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H2,25,27)(H,26,31)
AuxInfo	1/1/N:19,20,23,24,1,2,4,3,5,6,7,8,22,21,9,11,10,12,14,13,15,18,17,16,29,30,25,26,27,28,31,32,33,34/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3d7;d4s7;s5d8;d6s8;d9;;;;s10;;;s11;s14s15;s19;s20;s14d17;d15;d16s26;s15s16s23;s17;s12s18;d18;s13s24;s9s17;s16s21;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:-3.3326,-6.488,0;-8.302,-9.0046,0;-4.2854,-6.7915,0;-3.1207,-5.5054,0;-7.3518,-8.6929,0;-9.049,-8.332,0;-4.8167,-5.1397,0;-7.888,-7.0427,0;-.3065,.9519,0;-5.0286,-6.1223,0;-3.8617,-4.8262,0;-7.141,-7.7153,0;-8.8458,-7.3476,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.9801,-6.4299,0;-3.3528,.0055,0;-11.491,-7.2964,0;-3.6509,-3.8487,0;-.5889,-.8082,0;-2.766,-.8042,0;-10.5399,-6.9874,0;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;-9.5889,-6.6784,0;.5007,1.5426,0;-3.4401,-2.8712,0;-2.9625,-6.8242,0;-8.4053,-9.4938,0;-4.3908,-7.2802,0;-2.6442,-5.3537,0;-6.9802,-9.0274,0;-9.524,-8.4879,0;-5.1883,-4.8051,0;-7.7826,-6.5539,0;-.7821,1.1062,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-11.3365,-7.7719,0;-11.6455,-6.8208,0;-11.9665,-7.4509,0;-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;-10.6944,-6.5119,0;-10.3855,-7.4629,0;2.3692,1.7486,0;2.6357,.9246,0;-5.8184,-7.7428,0;
Duplicates	ChEBI194234
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194234.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194234.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194234.sdf