CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194235 (107514)

Formula C₂₄H₂₆N₆O₂S₂

MW 494.63

InChIKey BCNNJZVTRWCTMX-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 30.39671

PM7_Total_Energy_ev -5359.05066

PM7_Electronic_Energy_ev -52642.04966

PM7_Dipole_Debye 7.25845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.005

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 429.72

PM7_COSMO_Volue_cubic_ang 587.21

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.005

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 2.499865800135044

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

SMILES c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4ccc(cc4)OCC

Canonical_SMILES CCOc1ccc(cc1)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)34-14-16-6-5-7-17(12-16)22(31)26-18-8-10-20(11-9-18)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)34-14-16-6-5-7-17(12-16)22(31)26-18-8-10-20(11-9-18)32-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H2,25,27)(H,26,31)

AuxInfo 1/1/N:19,20,23,24,1,3,2,4,5,6,7,8,22,21,9,11,10,12,14,13,15,18,17,16,29,30,25,26,27,28,31,32,33,34/E:(8,9)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2d8;d3s8;s4d5;s6d7;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:-5.0286,-6.1223,0;-4.2854,-6.7915,0;-4.8167,-5.1397,0;-2.2794,-9.7866,0;-1.1128,-8.5024,0;-1.5354,-10.4625,0;-.3688,-9.1783,0;-3.1207,-5.5054,0;-.3065,.9519,0;-3.3326,-6.488,0;-3.8617,-4.8262,0;-2.0644,-8.81,0;-.5763,-10.1618,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-2.5924,-7.1604,0;-3.3528,.0055,0;-.2605,-12.7886,0;-3.6509,-3.8487,0;-.5889,-.8082,0;-2.766,-.8042,0;-.0483,-11.8114,0;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;.1639,-10.8342,0;.5007,1.5426,0;-3.4401,-2.8712,0;-5.5043,-6.2761,0;-4.3908,-7.2802,0;-5.1883,-4.8051,0;-2.7559,-9.9384,0;-1.0074,-8.0136,0;-1.6429,-10.9508,0;.107,-9.0245,0;-2.6442,-5.3537,0;-.7821,1.1062,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-.7491,-12.6825,0;.2281,-12.8947,0;-.3666,-13.2772,0;-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;.4403,-11.9175,0;-.5369,-11.7053,0;2.3692,1.7486,0;2.6357,.9246,0;-3.2808,-8.29,0;

Duplicates ChEBI194235

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194235.sdf

Formula	C₂₄H₂₆N₆O₂S₂
MW	494.63
InChIKey	BCNNJZVTRWCTMX-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	30.39671
PM7_Total_Energy_ev	-5359.05066
PM7_Electronic_Energy_ev	-52642.04966
PM7_Dipole_Debye	7.25845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.005
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	429.72
PM7_COSMO_Volue_cubic_ang	587.21
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.005
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	2.499865800135044
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(4-ethoxyphenyl)benzamide
SMILES	c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4ccc(cc4)OCC
Canonical_SMILES	CCOc1ccc(cc1)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)34-14-16-6-5-7-17(12-16)22(31)26-18-8-10-20(11-9-18)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)34-14-16-6-5-7-17(12-16)22(31)26-18-8-10-20(11-9-18)32-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H2,25,27)(H,26,31)
AuxInfo	1/1/N:19,20,23,24,1,3,2,4,5,6,7,8,22,21,9,11,10,12,14,13,15,18,17,16,29,30,25,26,27,28,31,32,33,34/E:(8,9)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2d8;d3s8;s4d5;s6d7;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:-5.0286,-6.1223,0;-4.2854,-6.7915,0;-4.8167,-5.1397,0;-2.2794,-9.7866,0;-1.1128,-8.5024,0;-1.5354,-10.4625,0;-.3688,-9.1783,0;-3.1207,-5.5054,0;-.3065,.9519,0;-3.3326,-6.488,0;-3.8617,-4.8262,0;-2.0644,-8.81,0;-.5763,-10.1618,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-2.5924,-7.1604,0;-3.3528,.0055,0;-.2605,-12.7886,0;-3.6509,-3.8487,0;-.5889,-.8082,0;-2.766,-.8042,0;-.0483,-11.8114,0;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;.1639,-10.8342,0;.5007,1.5426,0;-3.4401,-2.8712,0;-5.5043,-6.2761,0;-4.3908,-7.2802,0;-5.1883,-4.8051,0;-2.7559,-9.9384,0;-1.0074,-8.0136,0;-1.6429,-10.9508,0;.107,-9.0245,0;-2.6442,-5.3537,0;-.7821,1.1062,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-.7491,-12.6825,0;.2281,-12.8947,0;-.3666,-13.2772,0;-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;.4403,-11.9175,0;-.5369,-11.7053,0;2.3692,1.7486,0;2.6357,.9246,0;-3.2808,-8.29,0;
Duplicates	ChEBI194235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194235.sdf