CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194236 (107515)

Formula C₂₂H₂₂N₆OS₂

MW 450.58

InChIKey OVGOJXYEFKRFLZ-ZGZFQTMPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

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 4.27

logP 5.1263

PSA 152.26

MR 126.043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.08114

PM7_Total_Energy_ev -4764.1455

PM7_Electronic_Energy_ev -45556.85034

PM7_Dipole_Debye 7.7523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 379.9

PM7_COSMO_Volue_cubic_ang 533.8

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 2.627995414012739

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

SMILES c1ccc(cc1)NC(=O)c2cccc(c2)CSc3nnc(n3CC)Cc4csc(n4)N

Canonical_SMILES CCn1c(SCc2cccc(c2)C(=O)Nc2ccccc2)nnc1Cc1csc(n1)N

InChI 1/C22H22N6OS2/c1-2-28-19(12-18-14-30-21(23)25-18)26-27-22(28)31-13-15-7-6-8-16(11-15)20(29)24-17-9-4-3-5-10-17/h3-11,14H,2,12-13H2,1H3,(H2,23,25)(H,24,29)/f/h24H,23H2

InChI_3D 1S/C22H22N6OS2/c1-2-28-19(12-18-14-30-21(23)25-18)26-27-22(28)31-13-15-7-6-8-16(11-15)20(29)24-17-9-4-3-5-10-17/h3-11,14H,2,12-13H2,1H3,(H2,23,25)(H,24,29)

AuxInfo 1/1/N:19,22,1,2,3,4,6,5,7,8,9,21,20,10,12,11,13,14,15,18,17,16,27,28,23,24,25,26,29,30,31/E:(4,5)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;s5d9;d6s9;d7s8;d10;;;;s11;;s12;s14s15;s19;s14d17;d15;d16s24;s15s16s22;s17;s13s18;d18;s10s17;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;/rC:-.5763,-10.1618,0;-.3612,-9.1851,0;-1.5278,-10.4694,0;-5.0286,-6.1223,0;-4.2854,-6.7915,0;-4.8167,-5.1397,0;-1.1053,-8.5093,0;-2.2719,-9.7935,0;-3.1207,-5.5054,0;-.3065,.9519,0;-3.3326,-6.488,0;-3.8617,-4.8262,0;-2.0644,-8.81,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-2.5924,-7.1604,0;-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;-2.8046,-8.1376,0;-1.64,-6.8556,0;.5007,1.5426,0;-3.4401,-2.8712,0;-.2062,-10.498,0;.1152,-9.0334,0;-1.6332,-10.9582,0;-5.5043,-6.2761,0;-4.3908,-7.2802,0;-5.1883,-4.8051,0;-.9977,-8.021,0;-2.7476,-9.9473,0;-2.6442,-5.3537,0;-.7821,1.1062,0;-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;-3.2808,-8.29,0;

Duplicates ChEBI194236

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194236.sdf

Formula	C₂₂H₂₂N₆OS₂
MW	450.58
InChIKey	OVGOJXYEFKRFLZ-ZGZFQTMPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
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	4.27
logP	5.1263
PSA	152.26
MR	126.043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.08114
PM7_Total_Energy_ev	-4764.1455
PM7_Electronic_Energy_ev	-45556.85034
PM7_Dipole_Debye	7.7523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	379.9
PM7_COSMO_Volue_cubic_ang	533.8
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	2.627995414012739
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-phenyl-benzamide
SMILES	c1ccc(cc1)NC(=O)c2cccc(c2)CSc3nnc(n3CC)Cc4csc(n4)N
Canonical_SMILES	CCn1c(SCc2cccc(c2)C(=O)Nc2ccccc2)nnc1Cc1csc(n1)N
InChI	1/C22H22N6OS2/c1-2-28-19(12-18-14-30-21(23)25-18)26-27-22(28)31-13-15-7-6-8-16(11-15)20(29)24-17-9-4-3-5-10-17/h3-11,14H,2,12-13H2,1H3,(H2,23,25)(H,24,29)/f/h24H,23H2
InChI_3D	1S/C22H22N6OS2/c1-2-28-19(12-18-14-30-21(23)25-18)26-27-22(28)31-13-15-7-6-8-16(11-15)20(29)24-17-9-4-3-5-10-17/h3-11,14H,2,12-13H2,1H3,(H2,23,25)(H,24,29)
AuxInfo	1/1/N:19,22,1,2,3,4,6,5,7,8,9,21,20,10,12,11,13,14,15,18,17,16,27,28,23,24,25,26,29,30,31/E:(4,5)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;s5d9;d6s9;d7s8;d10;;;;s11;;s12;s14s15;s19;s14d17;d15;d16s24;s15s16s22;s17;s13s18;d18;s10s17;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;/rC:-.5763,-10.1618,0;-.3612,-9.1851,0;-1.5278,-10.4694,0;-5.0286,-6.1223,0;-4.2854,-6.7915,0;-4.8167,-5.1397,0;-1.1053,-8.5093,0;-2.2719,-9.7935,0;-3.1207,-5.5054,0;-.3065,.9519,0;-3.3326,-6.488,0;-3.8617,-4.8262,0;-2.0644,-8.81,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-2.5924,-7.1604,0;-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;-2.8046,-8.1376,0;-1.64,-6.8556,0;.5007,1.5426,0;-3.4401,-2.8712,0;-.2062,-10.498,0;.1152,-9.0334,0;-1.6332,-10.9582,0;-5.5043,-6.2761,0;-4.3908,-7.2802,0;-5.1883,-4.8051,0;-.9977,-8.021,0;-2.7476,-9.9473,0;-2.6442,-5.3537,0;-.7821,1.1062,0;-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;-3.2808,-8.29,0;
Duplicates	ChEBI194236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194236.sdf