CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194230 (107509)

Formula C₂₃H₂₄N₆OS₂

MW 464.6

InChIKey DPUBUCJZFVBHDR-JAFMVTPMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

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 4.56

logP 5.4347

PSA 152.26

MR 131.009

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.15798

PM7_Total_Energy_ev -4914.29447

PM7_Electronic_Energy_ev -48108.63677

PM7_Dipole_Debye 7.5371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 396.12

PM7_COSMO_Volue_cubic_ang 555.18

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 2.595799692622951

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

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

Canonical_SMILES CCn1c(SCc2cccc(c2)C(=O)Nc2cccc(c2)C)nnc1Cc1csc(n1)N

InChI 1/C23H24N6OS2/c1-3-29-20(12-19-14-31-22(24)26-19)27-28-23(29)32-13-16-7-5-8-17(11-16)21(30)25-18-9-4-6-15(2)10-18/h4-11,14H,3,12-13H2,1-2H3,(H2,24,26)(H,25,30)/f/h25H,24H2

InChI_3D 1S/C23H24N6OS2/c1-3-29-20(12-19-14-31-22(24)26-19)27-28-23(29)32-13-16-7-5-8-17(11-16)21(30)25-18-9-4-6-15(2)10-18/h4-11,14H,3,12-13H2,1-2H3,(H2,24,26)(H,25,30)

AuxInfo 1/1/N:20,19,23,2,1,5,4,3,6,8,7,22,21,9,12,11,10,13,14,15,18,17,16,28,29,24,25,26,27,30,31,32/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3d7;d4s7;s5d8;d6s8;d9;;;;s10;s12;;s11;s14s15;s20;s14d17;d15;d16s25;s15s16s23;s17;s13s18;d18;s9s17;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;/rC:-5.1544,-5.1607,0;-4.2925,-10.6759,0;-5.1512,-6.1607,0;-4.284,-4.6578,0;-3.4256,-11.1744,0;-4.2914,-9.6707,0;-3.416,-6.1602,0;-2.5564,-9.6727,0;-.3065,.9519,0;-4.2864,-6.663,0;-3.4104,-5.155,0;-2.5575,-10.6779,0;-3.4233,-9.164,0;;-1.1777,-1.6165,0;-1.6789,-3.1545,0;1.3131,.9519,0;-4.2876,-7.663,0;-1.6928,-11.1802,0;1.0329,-3.1898,0;-2.5445,-4.6548,0;-.5889,-.8082,0;.0823,-2.8794,0;1.0014,0,0;-2.1793,-1.6139,0;-2.4902,-2.5692,0;-.8684,-2.569,0;2.2646,1.2597,0;-3.4221,-8.164,0;-5.1542,-8.162,0;.5007,1.5426,0;-1.6786,-4.1545,0;-5.5878,-4.9115,0;-4.7255,-10.926,0;-5.5841,-6.4109,0;-4.2856,-4.1579,0;-3.4262,-11.6744,0;-4.7248,-9.4215,0;-2.9837,-6.4113,0;-2.1223,-9.4245,0;-.7821,1.1062,0;-1.4417,-10.7478,0;-1.944,-11.6125,0;-1.2605,-11.4313,0;.8777,-3.6651,0;1.1881,-2.7144,0;1.5082,-3.3449,0;-2.2944,-5.0877,0;-2.7946,-4.2218,0;-.1847,-1.1027,0;-.993,-.5138,0;.2375,-2.4041,0;-.0729,-3.3547,0;2.3692,1.7486,0;2.6357,.9246,0;-2.9888,-7.9145,0;

Duplicates ChEBI194230

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194230.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194230.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194230.sdf

Formula	C₂₃H₂₄N₆OS₂
MW	464.6
InChIKey	DPUBUCJZFVBHDR-JAFMVTPMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
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	4.56
logP	5.4347
PSA	152.26
MR	131.009
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.15798
PM7_Total_Energy_ev	-4914.29447
PM7_Electronic_Energy_ev	-48108.63677
PM7_Dipole_Debye	7.5371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	396.12
PM7_COSMO_Volue_cubic_ang	555.18
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	2.595799692622951
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(m-tolyl)benzamide
SMILES	c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4cccc(c4)C
Canonical_SMILES	CCn1c(SCc2cccc(c2)C(=O)Nc2cccc(c2)C)nnc1Cc1csc(n1)N
InChI	1/C23H24N6OS2/c1-3-29-20(12-19-14-31-22(24)26-19)27-28-23(29)32-13-16-7-5-8-17(11-16)21(30)25-18-9-4-6-15(2)10-18/h4-11,14H,3,12-13H2,1-2H3,(H2,24,26)(H,25,30)/f/h25H,24H2
InChI_3D	1S/C23H24N6OS2/c1-3-29-20(12-19-14-31-22(24)26-19)27-28-23(29)32-13-16-7-5-8-17(11-16)21(30)25-18-9-4-6-15(2)10-18/h4-11,14H,3,12-13H2,1-2H3,(H2,24,26)(H,25,30)
AuxInfo	1/1/N:20,19,23,2,1,5,4,3,6,8,7,22,21,9,12,11,10,13,14,15,18,17,16,28,29,24,25,26,27,30,31,32/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3d7;d4s7;s5d8;d6s8;d9;;;;s10;s12;;s11;s14s15;s20;s14d17;d15;d16s25;s15s16s23;s17;s13s18;d18;s9s17;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s29;/rC:-5.1544,-5.1607,0;-4.2925,-10.6759,0;-5.1512,-6.1607,0;-4.284,-4.6578,0;-3.4256,-11.1744,0;-4.2914,-9.6707,0;-3.416,-6.1602,0;-2.5564,-9.6727,0;-.3065,.9519,0;-4.2864,-6.663,0;-3.4104,-5.155,0;-2.5575,-10.6779,0;-3.4233,-9.164,0;;-1.1777,-1.6165,0;-1.6789,-3.1545,0;1.3131,.9519,0;-4.2876,-7.663,0;-1.6928,-11.1802,0;1.0329,-3.1898,0;-2.5445,-4.6548,0;-.5889,-.8082,0;.0823,-2.8794,0;1.0014,0,0;-2.1793,-1.6139,0;-2.4902,-2.5692,0;-.8684,-2.569,0;2.2646,1.2597,0;-3.4221,-8.164,0;-5.1542,-8.162,0;.5007,1.5426,0;-1.6786,-4.1545,0;-5.5878,-4.9115,0;-4.7255,-10.926,0;-5.5841,-6.4109,0;-4.2856,-4.1579,0;-3.4262,-11.6744,0;-4.7248,-9.4215,0;-2.9837,-6.4113,0;-2.1223,-9.4245,0;-.7821,1.1062,0;-1.4417,-10.7478,0;-1.944,-11.6125,0;-1.2605,-11.4313,0;.8777,-3.6651,0;1.1881,-2.7144,0;1.5082,-3.3449,0;-2.2944,-5.0877,0;-2.7946,-4.2218,0;-.1847,-1.1027,0;-.993,-.5138,0;.2375,-2.4041,0;-.0729,-3.3547,0;2.3692,1.7486,0;2.6357,.9246,0;-2.9888,-7.9145,0;
Duplicates	ChEBI194230
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194230.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194230.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194230.sdf