CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194231 (107510)

Formula C₂₃H₂₄N₆OS₂

MW 464.6

InChIKey VVOXZORUDXPVKS-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 65.98048

PM7_Total_Energy_ev -4914.27139

PM7_Electronic_Energy_ev -47862.37183

PM7_Dipole_Debye 7.36

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.265

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 398.97

PM7_COSMO_Volue_cubic_ang 554.9

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.265

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 2.56139197208817

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

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

Canonical_SMILES CCn1c(SCc2cccc(c2)C(=O)Nc2ccc(cc2)C)nnc1Cc1csc(n1)N

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

AuxInfo 1/1/N:20,19,23,1,3,2,4,5,6,7,8,22,21,9,11,12,10,13,14,15,18,17,16,28,29,24,25,26,27,30,31,32/E:(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2d8;s4d5;d3s8;s6d7;d9;;;;s10;s11;;s12;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:-4.2864,-6.663,0;-5.1512,-6.1607,0;-3.416,-6.1601,0;-8.6324,-3.159,0;-9.4973,-4.6631,0;-7.761,-3.6601,0;-8.6259,-5.1642,0;-4.284,-4.6578,0;-.3065,.9519,0;-5.1544,-5.1607,0;-9.4961,-3.6631,0;-3.4104,-5.155,0;-7.7533,-4.6652,0;;-1.1777,-1.6165,0;-1.6789,-3.1545,0;1.3131,.9519,0;-6.0212,-4.6622,0;-10.363,-3.1646,0;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;-6.8864,-5.1637,0;-6.023,-3.6622,0;.5007,1.5426,0;-1.6786,-4.1545,0;-4.287,-7.163,0;-5.5841,-6.4109,0;-2.9837,-6.4113,0;-8.634,-2.659,0;-9.9302,-4.9132,0;-7.3291,-3.4081,0;-8.6265,-5.6642,0;-4.2856,-4.1579,0;-.7821,1.1062,0;-10.6122,-3.598,0;-10.1137,-2.7311,0;-10.7964,-2.9153,0;.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;-6.8855,-5.6637,0;

Duplicates ChEBI194231

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194231.sdf

Formula	C₂₃H₂₄N₆OS₂
MW	464.6
InChIKey	VVOXZORUDXPVKS-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	65.98048
PM7_Total_Energy_ev	-4914.27139
PM7_Electronic_Energy_ev	-47862.37183
PM7_Dipole_Debye	7.36
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.265
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	398.97
PM7_COSMO_Volue_cubic_ang	554.9
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.265
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	2.56139197208817
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(p-tolyl)benzamide
SMILES	c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4ccc(cc4)C
Canonical_SMILES	CCn1c(SCc2cccc(c2)C(=O)Nc2ccc(cc2)C)nnc1Cc1csc(n1)N
InChI	1/C23H24N6OS2/c1-3-29-20(12-19-14-31-22(24)26-19)27-28-23(29)32-13-16-5-4-6-17(11-16)21(30)25-18-9-7-15(2)8-10-18/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)32-13-16-5-4-6-17(11-16)21(30)25-18-9-7-15(2)8-10-18/h4-11,14H,3,12-13H2,1-2H3,(H2,24,26)(H,25,30)
AuxInfo	1/1/N:20,19,23,1,3,2,4,5,6,7,8,22,21,9,11,12,10,13,14,15,18,17,16,28,29,24,25,26,27,30,31,32/E:(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2d8;s4d5;d3s8;s6d7;d9;;;;s10;s11;;s12;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:-4.2864,-6.663,0;-5.1512,-6.1607,0;-3.416,-6.1601,0;-8.6324,-3.159,0;-9.4973,-4.6631,0;-7.761,-3.6601,0;-8.6259,-5.1642,0;-4.284,-4.6578,0;-.3065,.9519,0;-5.1544,-5.1607,0;-9.4961,-3.6631,0;-3.4104,-5.155,0;-7.7533,-4.6652,0;;-1.1777,-1.6165,0;-1.6789,-3.1545,0;1.3131,.9519,0;-6.0212,-4.6622,0;-10.363,-3.1646,0;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;-6.8864,-5.1637,0;-6.023,-3.6622,0;.5007,1.5426,0;-1.6786,-4.1545,0;-4.287,-7.163,0;-5.5841,-6.4109,0;-2.9837,-6.4113,0;-8.634,-2.659,0;-9.9302,-4.9132,0;-7.3291,-3.4081,0;-8.6265,-5.6642,0;-4.2856,-4.1579,0;-.7821,1.1062,0;-10.6122,-3.598,0;-10.1137,-2.7311,0;-10.7964,-2.9153,0;.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;-6.8855,-5.6637,0;
Duplicates	ChEBI194231
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194231.sdf