CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188074_s0 (2530012)

Formula C₂₃H₂₆N₂O₈S₂

MW 522.59

InChIKey XHAUMZNDOCMWQF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3

logP 1.3149

PSA 208.51

MR 130.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.19543

PM7_Total_Energy_ev -6263.45477

PM7_Electronic_Energy_ev -58105.43294

PM7_Dipole_Debye 3.78131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 465.04

PM7_COSMO_Volue_cubic_ang 604.03

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -5.275

PM7_Electronigativity_ev 5.275

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 3.661266447368421

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl 3-[[2-[(~{E})-(benzoylhydrazono)methyl]phenyl]disulfanyl]propanoate

SMILES c1ccc(cc1)C(=O)NN=Cc2ccccc2SSCCC(=O)OCC3C(C(C(C(O3)O)O)O)O

Canonical_SMILES O=C(OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O)CCSSc1ccccc1/C=N/NC(=O)c1ccccc1

InChI 1/C23H26N2O8S2/c26-18(32-13-16-19(27)20(28)21(29)23(31)33-16)10-11-34-35-17-9-5-4-8-15(17)12-24-25-22(30)14-6-2-1-3-7-14/h1-9,12,16,19-21,23,27-29,31H,10-11,13H2,(H,25,30)/f/h25H

InChI_3D 1S/C23H26N2O8S2/c26-18(32-13-16-19(27)20(28)21(29)23(31)33-16)10-11-34-35-17-9-5-4-8-15(17)12-24-25-22(30)14-6-2-1-3-7-14/h1-9,12,16,19-21,23,27-29,31H,10-11,13H2,(H,25,30)/b24-12+/t16-,19-,20+,21-,23+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,21,23,13,22,10,11,19,12,15,17,16,18,14,20,24,25,27,30,29,31,26,32,33,28,35,34/E:(2,3)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s10;;;s16;s16;s17;s18;s15;s19;s21;w13;s14s24;d14;d15;s19s20;s16;s17;s18;s20;s15s22;s12;s23s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;s29;s30;s31;s32;/rC:-8.6925,2.6325,0;-9.0382,3.5708,0;-7.708,2.4569,0;-5.8671,10.0625,0;-4.8811,9.8956,0;-8.3928,4.3415,0;-7.0627,3.2276,0;-6.5091,9.2957,0;-4.5335,8.9523,0;-7.4018,4.1738,0;-6.1616,8.3525,0;-5.172,8.176,0;-6.8036,7.5859,0;-6.7597,4.9405,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-3.4951,6.1296,0;-6.4607,6.6465,0;-7.1027,5.8798,0;-5.7748,4.7678,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-4.8263,7.2377,0;-3.8408,7.0679,0;-9.0135,2.2491,0;-9.5308,3.6565,0;-7.5372,1.987,0;-6.0399,10.5316,0;-4.5617,10.2803,0;-8.5657,4.8107,0;-6.5704,3.1398,0;-7.0017,9.3813,0;-4.0406,8.8689,0;-7.2961,7.6722,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.6186,5.0184,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-3.9643,5.9567,0;-3.026,6.3024,0;-7.5952,5.9662,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates CHEMBL5188074_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188074_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188074_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188074_s0.sdf

Formula	C₂₃H₂₆N₂O₈S₂
MW	522.59
InChIKey	XHAUMZNDOCMWQF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3
logP	1.3149
PSA	208.51
MR	130.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.19543
PM7_Total_Energy_ev	-6263.45477
PM7_Electronic_Energy_ev	-58105.43294
PM7_Dipole_Debye	3.78131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	465.04
PM7_COSMO_Volue_cubic_ang	604.03
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-5.275
PM7_Electronigativity_ev	5.275
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	3.661266447368421
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl 3-[[2-[(~{E})-(benzoylhydrazono)methyl]phenyl]disulfanyl]propanoate
SMILES	c1ccc(cc1)C(=O)NN=Cc2ccccc2SSCCC(=O)OCC3C(C(C(C(O3)O)O)O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O)CCSSc1ccccc1/C=N/NC(=O)c1ccccc1
InChI	1/C23H26N2O8S2/c26-18(32-13-16-19(27)20(28)21(29)23(31)33-16)10-11-34-35-17-9-5-4-8-15(17)12-24-25-22(30)14-6-2-1-3-7-14/h1-9,12,16,19-21,23,27-29,31H,10-11,13H2,(H,25,30)/f/h25H
InChI_3D	1S/C23H26N2O8S2/c26-18(32-13-16-19(27)20(28)21(29)23(31)33-16)10-11-34-35-17-9-5-4-8-15(17)12-24-25-22(30)14-6-2-1-3-7-14/h1-9,12,16,19-21,23,27-29,31H,10-11,13H2,(H,25,30)/b24-12+/t16-,19-,20+,21-,23+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,21,23,13,22,10,11,19,12,15,17,16,18,14,20,24,25,27,30,29,31,26,32,33,28,35,34/E:(2,3)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s10;;;s16;s16;s17;s18;s15;s19;s21;w13;s14s24;d14;d15;s19s20;s16;s17;s18;s20;s15s22;s12;s23s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;s29;s30;s31;s32;/rC:-8.6925,2.6325,0;-9.0382,3.5708,0;-7.708,2.4569,0;-5.8671,10.0625,0;-4.8811,9.8956,0;-8.3928,4.3415,0;-7.0627,3.2276,0;-6.5091,9.2957,0;-4.5335,8.9523,0;-7.4018,4.1738,0;-6.1616,8.3525,0;-5.172,8.176,0;-6.8036,7.5859,0;-6.7597,4.9405,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-3.4951,6.1296,0;-6.4607,6.6465,0;-7.1027,5.8798,0;-5.7748,4.7678,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-4.8263,7.2377,0;-3.8408,7.0679,0;-9.0135,2.2491,0;-9.5308,3.6565,0;-7.5372,1.987,0;-6.0399,10.5316,0;-4.5617,10.2803,0;-8.5657,4.8107,0;-6.5704,3.1398,0;-7.0017,9.3813,0;-4.0406,8.8689,0;-7.2961,7.6722,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.6186,5.0184,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-3.9643,5.9567,0;-3.026,6.3024,0;-7.5952,5.9662,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	CHEMBL5188074_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188074_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188074_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188074_s0.sdf