CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194232 (107511)

Formula C₂₅H₂₈N₆OS₂

MW 492.66

InChIKey FHJPWWYSXFTTCU-AWUDZLTHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

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 1

XLogP3 0

XLogP 5.22

logP 5.9971

PSA 152.26

MR 140.782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.37516

PM7_Total_Energy_ev -5213.97412

PM7_Electronic_Energy_ev -52524.34281

PM7_Dipole_Debye 9.28024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 440.56

PM7_COSMO_Volue_cubic_ang 591.27

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 2.841564873209828

OPENEYE_Name 3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(2-ethyl-6-methyl-phenyl)benzamide

SMILES c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4c(cccc4CC)C

Canonical_SMILES CCn1c(SCc2cccc(c2)C(=O)Nc2c(C)cccc2CC)nnc1Cc1csc(n1)N

InChI 1/C25H28N6OS2/c1-4-18-10-6-8-16(3)22(18)28-23(32)19-11-7-9-17(12-19)14-34-25-30-29-21(31(25)5-2)13-20-15-33-24(26)27-20/h6-12,15H,4-5,13-14H2,1-3H3,(H2,26,27)(H,28,32)/f/h28H,26H2

InChI_3D 1S/C25H28N6OS2/c1-4-18-10-6-8-16(3)22(18)28-23(32)19-11-7-9-17(12-19)14-34-25-30-29-21(31(25)5-2)13-20-15-33-24(26)27-20/h6-12,15H,4-5,13-14H2,1-3H3,(H2,26,27)(H,28,32)

AuxInfo 1/1/N:20,21,19,22,25,2,1,5,4,6,3,7,24,23,8,11,10,12,9,14,15,13,18,17,16,30,26,31,27,28,29,32,33,34/F:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5;d6;d11s12;d8;;;;s9;s11;;;s12s20;s10;s14s15;s21;s14d17;d15;d16s27;s15s16s25;s17;s13s18;d18;s8s17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s30;s31;/rC:-3.3326,-6.488,0;-9.7676,-8.5644,0;-4.2854,-6.7915,0;-3.1207,-5.5054,0;-9.561,-7.5859,0;-9.0273,-9.2368,0;-4.8167,-5.1397,0;-.3065,.9519,0;-5.0286,-6.1223,0;-3.8617,-4.8262,0;-8.6046,-7.2767,0;-8.0709,-8.9276,0;-7.8546,-7.946,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.9801,-6.4299,0;-8.3981,-6.2983,0;-6.5906,-10.2725,0;-3.3528,.0055,0;-7.3307,-9.6,0;-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;-6.1895,-7.4077,0;-6.7222,-5.7596,0;.5007,1.5426,0;-3.4401,-2.8712,0;-2.9625,-6.8242,0;-10.2433,-8.7182,0;-4.3908,-7.2802,0;-2.6442,-5.3537,0;-9.9326,-7.2513,0;-9.1327,-9.7256,0;-5.1883,-4.8051,0;-.7821,1.1062,0;-8.8873,-6.195,0;-7.9088,-6.4015,0;-8.2948,-5.8091,0;-6.2543,-9.9024,0;-6.9268,-10.6425,0;-6.2205,-10.6087,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-6.9945,-9.23,0;-7.6669,-9.9701,0;-3.1621,-3.9541,0;-4.1396,-3.7433,0;-.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;-5.8184,-7.7428,0;

Duplicates ChEBI194232

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194232.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194232.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194232.sdf

Formula	C₂₅H₂₈N₆OS₂
MW	492.66
InChIKey	FHJPWWYSXFTTCU-AWUDZLTHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
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	1
XLogP3	0
XLogP	5.22
logP	5.9971
PSA	152.26
MR	140.782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.37516
PM7_Total_Energy_ev	-5213.97412
PM7_Electronic_Energy_ev	-52524.34281
PM7_Dipole_Debye	9.28024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	440.56
PM7_COSMO_Volue_cubic_ang	591.27
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	2.841564873209828
OPENEYE_Name	3-[[5-[(2-aminothiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-~{N}-(2-ethyl-6-methyl-phenyl)benzamide
SMILES	c1cc(cc(c1)CSc2nnc(n2CC)Cc3csc(n3)N)C(=O)Nc4c(cccc4CC)C
Canonical_SMILES	CCn1c(SCc2cccc(c2)C(=O)Nc2c(C)cccc2CC)nnc1Cc1csc(n1)N
InChI	1/C25H28N6OS2/c1-4-18-10-6-8-16(3)22(18)28-23(32)19-11-7-9-17(12-19)14-34-25-30-29-21(31(25)5-2)13-20-15-33-24(26)27-20/h6-12,15H,4-5,13-14H2,1-3H3,(H2,26,27)(H,28,32)/f/h28H,26H2
InChI_3D	1S/C25H28N6OS2/c1-4-18-10-6-8-16(3)22(18)28-23(32)19-11-7-9-17(12-19)14-34-25-30-29-21(31(25)5-2)13-20-15-33-24(26)27-20/h6-12,15H,4-5,13-14H2,1-3H3,(H2,26,27)(H,28,32)
AuxInfo	1/1/N:20,21,19,22,25,2,1,5,4,6,3,7,24,23,8,11,10,12,9,14,15,13,18,17,16,30,26,31,27,28,29,32,33,34/F:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5;d6;d11s12;d8;;;;s9;s11;;;s12s20;s10;s14s15;s21;s14d17;d15;d16s27;s15s16s25;s17;s13s18;d18;s8s17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s30;s31;/rC:-3.3326,-6.488,0;-9.7676,-8.5644,0;-4.2854,-6.7915,0;-3.1207,-5.5054,0;-9.561,-7.5859,0;-9.0273,-9.2368,0;-4.8167,-5.1397,0;-.3065,.9519,0;-5.0286,-6.1223,0;-3.8617,-4.8262,0;-8.6046,-7.2767,0;-8.0709,-8.9276,0;-7.8546,-7.946,0;;-1.1777,-1.6165,0;-2.4881,-2.565,0;1.3131,.9519,0;-5.9801,-6.4299,0;-8.3981,-6.2983,0;-6.5906,-10.2725,0;-3.3528,.0055,0;-7.3307,-9.6,0;-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;-6.1895,-7.4077,0;-6.7222,-5.7596,0;.5007,1.5426,0;-3.4401,-2.8712,0;-2.9625,-6.8242,0;-10.2433,-8.7182,0;-4.3908,-7.2802,0;-2.6442,-5.3537,0;-9.9326,-7.2513,0;-9.1327,-9.7256,0;-5.1883,-4.8051,0;-.7821,1.1062,0;-8.8873,-6.195,0;-7.9088,-6.4015,0;-8.2948,-5.8091,0;-6.2543,-9.9024,0;-6.9268,-10.6425,0;-6.2205,-10.6087,0;-2.9479,.2989,0;-3.7577,-.2879,0;-3.6462,.4104,0;-6.9945,-9.23,0;-7.6669,-9.9701,0;-3.1621,-3.9541,0;-4.1396,-3.7433,0;-.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;-5.8184,-7.7428,0;
Duplicates	ChEBI194232
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194232.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194232.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194232.sdf