CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194224 (107503)

Formula C₂₄H₂₆N₆OS₂

MW 478.63

InChIKey ANCVUMFDXBJEQF-MJFISYMWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

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 4.86

logP 5.7431

PSA 152.26

MR 135.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.43015

PM7_Total_Energy_ev -5064.24053

PM7_Electronic_Energy_ev -50881.31469

PM7_Dipole_Debye 6.54627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 405.02

PM7_COSMO_Volue_cubic_ang 580.65

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 2.5782139195078186

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

SMILES c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4cccc(c4C)C

Canonical_SMILES CCn1c(SCc2cccc(c2)C(=O)Nc2cccc(c2C)C)nnc1Cc1csc(n1)N

InChI 1/C24H26N6OS2/c1-4-30-21(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-8-6-9-18(11-17)22(31)27-20-10-5-7-15(2)16(20)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31)/f/h27H,25H2

InChI_3D 1S/C24H26N6OS2/c1-4-30-21(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-8-6-9-18(11-17)22(31)27-20-10-5-7-15(2)16(20)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31)

AuxInfo 1/1/N:21,19,20,24,2,1,5,4,3,6,7,23,22,8,11,12,10,9,14,13,15,18,17,16,29,25,30,26,27,28,31,32,33/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5;d11;d6s12;d8;;;;s9;s11;s12;;s10;s14s15;s21;s14d17;d15;d16s26;s15s16s24;s17;s13s18;d18;s8s17;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;/rC:-7.182,-.6524,0;-5.1756,4.5572,0;-6.9684,.3246,0;-6.437,-1.3272,0;-5.9197,5.2253,0;-5.3861,3.5743,0;-5.2722,-.0413,0;-.3065,.9519,0;-6.0173,.6336,0;-5.4783,-1.025,0;-6.8722,4.9205,0;-7.0826,3.9375,0;-6.3407,3.2595,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.8079,1.6114,0;-7.6133,5.5918,0;-8.0351,3.6328,0;-3.3528,.0055,0;-4.1813,-2.1999,0;-.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;-6.55,2.2816,0;-4.8564,1.919,0;.5007,1.5426,0;-3.4401,-2.8712,0;-7.6582,-.8048,0;-4.7001,4.7117,0;-7.3389,.6602,0;-6.5438,-1.8156,0;-5.815,5.7142,0;-5.014,3.2403,0;-4.7967,.1133,0;-.7821,1.1062,0;-7.949,5.2212,0;-7.2777,5.9624,0;-7.9839,5.9274,0;-7.8827,3.1565,0;-8.1874,4.109,0;-8.5113,3.4804,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-4.5169,-2.5704,0;-3.8456,-1.8293,0;-.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;-7.0258,2.1278,0;

Duplicates ChEBI194224

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194224.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194224.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194224.sdf

Formula	C₂₄H₂₆N₆OS₂
MW	478.63
InChIKey	ANCVUMFDXBJEQF-MJFISYMWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
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	4.86
logP	5.7431
PSA	152.26
MR	135.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.43015
PM7_Total_Energy_ev	-5064.24053
PM7_Electronic_Energy_ev	-50881.31469
PM7_Dipole_Debye	6.54627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	405.02
PM7_COSMO_Volue_cubic_ang	580.65
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	2.5782139195078186
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(2,3-dimethylphenyl)benzamide
SMILES	c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4cccc(c4C)C
Canonical_SMILES	CCn1c(SCc2cccc(c2)C(=O)Nc2cccc(c2C)C)nnc1Cc1csc(n1)N
InChI	1/C24H26N6OS2/c1-4-30-21(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-8-6-9-18(11-17)22(31)27-20-10-5-7-15(2)16(20)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31)/f/h27H,25H2
InChI_3D	1S/C24H26N6OS2/c1-4-30-21(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-8-6-9-18(11-17)22(31)27-20-10-5-7-15(2)16(20)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31)
AuxInfo	1/1/N:21,19,20,24,2,1,5,4,3,6,7,23,22,8,11,12,10,9,14,13,15,18,17,16,29,25,30,26,27,28,31,32,33/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5;d11;d6s12;d8;;;;s9;s11;s12;;s10;s14s15;s21;s14d17;d15;d16s26;s15s16s24;s17;s13s18;d18;s8s17;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;/rC:-7.182,-.6524,0;-5.1756,4.5572,0;-6.9684,.3246,0;-6.437,-1.3272,0;-5.9197,5.2253,0;-5.3861,3.5743,0;-5.2722,-.0413,0;-.3065,.9519,0;-6.0173,.6336,0;-5.4783,-1.025,0;-6.8722,4.9205,0;-7.0826,3.9375,0;-6.3407,3.2595,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.8079,1.6114,0;-7.6133,5.5918,0;-8.0351,3.6328,0;-3.3528,.0055,0;-4.1813,-2.1999,0;-.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;-6.55,2.2816,0;-4.8564,1.919,0;.5007,1.5426,0;-3.4401,-2.8712,0;-7.6582,-.8048,0;-4.7001,4.7117,0;-7.3389,.6602,0;-6.5438,-1.8156,0;-5.815,5.7142,0;-5.014,3.2403,0;-4.7967,.1133,0;-.7821,1.1062,0;-7.949,5.2212,0;-7.2777,5.9624,0;-7.9839,5.9274,0;-7.8827,3.1565,0;-8.1874,4.109,0;-8.5113,3.4804,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-4.5169,-2.5704,0;-3.8456,-1.8293,0;-.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;-7.0258,2.1278,0;
Duplicates	ChEBI194224
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194224.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194224.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194224.sdf