CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199939 (2542931)

Formula C₂₃H₃₆O₆S₂

MW 472.65

InChIKey NZWNWQYNQOIOFN-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.24

logP 5.4517

PSA 113.82

MR 122.988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.59045

PM7_Total_Energy_ev -5435.09678

PM7_Electronic_Energy_ev -56328.59749

PM7_Dipole_Debye 7.03445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 399.41

PM7_COSMO_Volue_cubic_ang 575.24

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 2.6914675830232877

OPENEYE_Name [(1~{R},4~{S},5~{R},8~{S},9~{R},10~{R},12~{R},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl] 5-[(3~{S})-dithiolan-3-yl]pentanoate

SMILES C(=O)(CCCCC1CCSS1)OC2C(C3CCC(C4C35C(O2)OC(CC4)(OO5)C)C)C

Canonical_SMILES O=C(O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)CCCC[C@@H]1SSCC1

InChI 1/C23H36O6S2/c1-14-8-9-18-15(2)20(25-19(24)7-5-4-6-16-11-13-30-31-16)26-21-23(18)17(14)10-12-22(3,27-21)28-29-23/h14-18,20-21H,4-13H2,1-3H3

InChI_3D 1S/C23H36O6S2/c1-14-8-9-18-15(2)20(25-19(24)7-5-4-6-16-11-13-30-31-16)26-21-23(18)17(14)10-12-22(3,27-21)28-29-23/h14-18,20-21H,4-13H2,1-3H3/t14-,15-,16+,17+,18+,20+,21-,22-,23-/m1/s1

AuxInfo 1/0/N:17,18,19,23,22,21,20,4,2,3,6,5,7,10,11,12,9,8,1,14,13,16,15,24,29,25,26,28,27,30,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s6;s2;s3;s4s9;s8;s6;;s11;s8s9s13;s5;s10;s11;s16;s1;s12;s20;s21s22;d1;s13s14;s13s16;s15;s16s27;s1s14;s7;s12s30;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-2.9208,-2.399,0;1.0371,-2.7394,0;1.3925,-5.7108,0;1.9356,-3.1783,0;.7646,-6.4891,0;;1.0015,0,0;.2077,-3.2981,0;1.1754,-4.7346,0;2.0048,-4.1759,0;-.6908,-2.8592,0;-.3065,.9518,0;-.6265,-4.7246,0;-1.5202,-3.4179,0;.2769,-4.2957,0;-.2354,-6.4835,0;3.7031,-3.7536,0;-1.385,-2.1394,0;.5151,-8.0645,0;-3.327,-1.4852,0;-1.9056,.241,0;-3.7332,-.5714,0;-2.8194,-.1652,0;-3.5091,-3.2076,0;-1.4496,-4.1566,0;-.8545,-5.6982,0;.2077,-3.2981,0;.9446,-2.6221,0;-1.9264,-2.5041,0;1.3133,.9518,0;.5008,1.5426,0;1.3312,-2.3351,0;.69,-2.3795,0;1.702,-6.1034,0;1.8442,-5.4964,0;2.4329,-3.2309,0;2.0737,-2.6978,0;.6506,-6.976,0;1.2139,-6.7086,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.207,-3.5775,0;.7828,-5.0442,0;2.2079,-4.6328,0;-.3967,-2.4549,0;-.5571,1.3845,0;-.2373,-5.0385,0;-2.0054,-3.5386,0;3.8237,-4.2388,0;3.5824,-3.2684,0;4.1883,-3.6329,0;-1.0252,-1.7923,0;-1.7449,-2.4866,0;-1.7322,-1.7796,0;.0634,-8.2789,0;.9668,-7.85,0;.7295,-8.5161,0;-2.8701,-1.2821,0;-3.7839,-1.6883,0;-2.1087,.6979,0;-1.7025,-.2159,0;-3.9363,-.1145,0;-4.1901,-.7745,0;-2.6163,-.6221,0;-3.0225,.2917,0;

Duplicates CHEMBL5199939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199939.sdf

Formula	C₂₃H₃₆O₆S₂
MW	472.65
InChIKey	NZWNWQYNQOIOFN-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.24
logP	5.4517
PSA	113.82
MR	122.988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.59045
PM7_Total_Energy_ev	-5435.09678
PM7_Electronic_Energy_ev	-56328.59749
PM7_Dipole_Debye	7.03445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	399.41
PM7_COSMO_Volue_cubic_ang	575.24
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	2.6914675830232877
OPENEYE_Name	[(1~{R},4~{S},5~{R},8~{S},9~{R},10~{R},12~{R},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl] 5-[(3~{S})-dithiolan-3-yl]pentanoate
SMILES	C(=O)(CCCCC1CCSS1)OC2C(C3CCC(C4C35C(O2)OC(CC4)(OO5)C)C)C
Canonical_SMILES	O=C(O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)CCCC[C@@H]1SSCC1
InChI	1/C23H36O6S2/c1-14-8-9-18-15(2)20(25-19(24)7-5-4-6-16-11-13-30-31-16)26-21-23(18)17(14)10-12-22(3,27-21)28-29-23/h14-18,20-21H,4-13H2,1-3H3
InChI_3D	1S/C23H36O6S2/c1-14-8-9-18-15(2)20(25-19(24)7-5-4-6-16-11-13-30-31-16)26-21-23(18)17(14)10-12-22(3,27-21)28-29-23/h14-18,20-21H,4-13H2,1-3H3/t14-,15-,16+,17+,18+,20+,21-,22-,23-/m1/s1
AuxInfo	1/0/N:17,18,19,23,22,21,20,4,2,3,6,5,7,10,11,12,9,8,1,14,13,16,15,24,29,25,26,28,27,30,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s6;s2;s3;s4s9;s8;s6;;s11;s8s9s13;s5;s10;s11;s16;s1;s12;s20;s21s22;d1;s13s14;s13s16;s15;s16s27;s1s14;s7;s12s30;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-2.9208,-2.399,0;1.0371,-2.7394,0;1.3925,-5.7108,0;1.9356,-3.1783,0;.7646,-6.4891,0;;1.0015,0,0;.2077,-3.2981,0;1.1754,-4.7346,0;2.0048,-4.1759,0;-.6908,-2.8592,0;-.3065,.9518,0;-.6265,-4.7246,0;-1.5202,-3.4179,0;.2769,-4.2957,0;-.2354,-6.4835,0;3.7031,-3.7536,0;-1.385,-2.1394,0;.5151,-8.0645,0;-3.327,-1.4852,0;-1.9056,.241,0;-3.7332,-.5714,0;-2.8194,-.1652,0;-3.5091,-3.2076,0;-1.4496,-4.1566,0;-.8545,-5.6982,0;.2077,-3.2981,0;.9446,-2.6221,0;-1.9264,-2.5041,0;1.3133,.9518,0;.5008,1.5426,0;1.3312,-2.3351,0;.69,-2.3795,0;1.702,-6.1034,0;1.8442,-5.4964,0;2.4329,-3.2309,0;2.0737,-2.6978,0;.6506,-6.976,0;1.2139,-6.7086,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.207,-3.5775,0;.7828,-5.0442,0;2.2079,-4.6328,0;-.3967,-2.4549,0;-.5571,1.3845,0;-.2373,-5.0385,0;-2.0054,-3.5386,0;3.8237,-4.2388,0;3.5824,-3.2684,0;4.1883,-3.6329,0;-1.0252,-1.7923,0;-1.7449,-2.4866,0;-1.7322,-1.7796,0;.0634,-8.2789,0;.9668,-7.85,0;.7295,-8.5161,0;-2.8701,-1.2821,0;-3.7839,-1.6883,0;-2.1087,.6979,0;-1.7025,-.2159,0;-3.9363,-.1145,0;-4.1901,-.7745,0;-2.6163,-.6221,0;-3.0225,.2917,0;
Duplicates	CHEMBL5199939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199939.sdf