CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI534_s0 (141)

Formula C₂₀H₃₈O₇S

MW 422.58

InChIKey HNSDLXPSAYFUHK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.2329

PSA 115.35

MR 111.36

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.41796

PM7_Total_Energy_ev -5215.55355

PM7_Electronic_Energy_ev -47984.41684

PM7_Dipole_Debye 5.04442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.938

PM7_LUMO_Energy_ev 0.067

PM7_COSMO_Area_square_ang 423.35

PM7_COSMO_Volue_cubic_ang 546.83

PM7_Electron_Affinity_ev -0.067

PM7_Ionization_Energy_ev 10.938

PM7_Energy_Gap_ev 11.005

PM7_Global_Hardness_ev 5.5025

PM7_Global_Softness_ev 0.18173557473875512

PM7_Chemical_Potential_ev -5.4355

PM7_Electronigativity_ev 5.4355

PM7_Back_Donation_Energy_ev -1.375625

PM7_Electrophilicity_ev 2.684657905497501

OPENEYE_Name (2~{R})-1,4-bis[(2~{R})-2-ethylhexoxy]-1,4-dioxo-butane-2-sulfonic acid

SMILES C(=O)(CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O)OCC(CC)CCCC

Canonical_SMILES CCCC[C@H](COC(=O)C[C@@H](S(=O)(=O)O)C(=O)OC[C@@H](CCCC)CC)CC

InChI 1/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/f/h23H

InChI_3D 1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/t16-,17-,18-/m1/s1

AuxInfo 1/1/N:3,4,5,6,8,9,10,11,12,13,14,15,7,16,17,19,20,18,1,2,21,22,23,24,25,26,27,28/E:(23,24,25)/F:3,4,5,6,8,9,10,11,12,13,14,15,7,16,17,19,20,18,1,2,21,22,25,23,24,26,27,28/E:(24,25)/CRV:28.6/rA:66cCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s5;s6;s8;s9;s12;s13;;;s2s7;s10s14s16;s11s15s17;d1;d2;;;;s1s16;s2s17;s18d23d24s25;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;/rC:;-.134,-2.2321,0;3.9641,.5981,0;5.0622,-6.232,0;-1.2321,3.5981,0;2.5981,-2.5,0;-.5,-.866,0;3.0981,1.0981,0;4.1962,-5.7321,0;-.366,3.0981,0;2.0981,-3.366,0;2.2321,1.5981,0;3.3301,-5.2321,0;1.366,2.0981,0;2.4641,-4.7321,0;0,1.7321,0;.7321,-3.7321,0;-1,-1.7321,0;.5,2.5981,0;1.5981,-4.2321,0;1,0,0;.7321,-1.7321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;-.5,.866,0;-.134,-3.2321,0;-1.5,-2.5981,0;4.2141,1.0311,0;3.7141,.1651,0;4.3971,.3481,0;5.3122,-5.799,0;4.8122,-6.6651,0;5.4952,-6.482,0;-1.4821,3.1651,0;-1.6651,3.8481,0;-.9821,4.0311,0;2.1651,-2.25,0;3.0311,-2.75,0;2.8481,-2.067,0;-.067,-1.116,0;-.933,-.616,0;2.8481,.6651,0;3.3481,1.5311,0;3.9462,-6.1651,0;4.4462,-5.299,0;-.116,3.5311,0;-.616,2.6651,0;2.5311,-3.616,0;1.6651,-3.116,0;1.9821,1.1651,0;2.4821,2.0311,0;3.0801,-5.6651,0;3.5801,-4.799,0;1.116,1.6651,0;1.616,2.5311,0;2.2141,-5.1651,0;2.7141,-4.299,0;.433,1.4821,0;-.433,1.9821,0;.4821,-4.1651,0;.9821,-3.299,0;-1.433,-1.4821,0;.75,3.0311,0;1.3481,-4.6651,0;-1.75,-3.8971,0;

Duplicates ChEBI534_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI534_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI534_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI534_s0.sdf

Formula	C₂₀H₃₈O₇S
MW	422.58
InChIKey	HNSDLXPSAYFUHK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.2329
PSA	115.35
MR	111.36
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.41796
PM7_Total_Energy_ev	-5215.55355
PM7_Electronic_Energy_ev	-47984.41684
PM7_Dipole_Debye	5.04442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.938
PM7_LUMO_Energy_ev	0.067
PM7_COSMO_Area_square_ang	423.35
PM7_COSMO_Volue_cubic_ang	546.83
PM7_Electron_Affinity_ev	-0.067
PM7_Ionization_Energy_ev	10.938
PM7_Energy_Gap_ev	11.005
PM7_Global_Hardness_ev	5.5025
PM7_Global_Softness_ev	0.18173557473875512
PM7_Chemical_Potential_ev	-5.4355
PM7_Electronigativity_ev	5.4355
PM7_Back_Donation_Energy_ev	-1.375625
PM7_Electrophilicity_ev	2.684657905497501
OPENEYE_Name	(2~{R})-1,4-bis[(2~{R})-2-ethylhexoxy]-1,4-dioxo-butane-2-sulfonic acid
SMILES	C(=O)(CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)C[C@@H](S(=O)(=O)O)C(=O)OC[C@@H](CCCC)CC)CC
InChI	1/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/f/h23H
InChI_3D	1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/t16-,17-,18-/m1/s1
AuxInfo	1/1/N:3,4,5,6,8,9,10,11,12,13,14,15,7,16,17,19,20,18,1,2,21,22,23,24,25,26,27,28/E:(23,24,25)/F:3,4,5,6,8,9,10,11,12,13,14,15,7,16,17,19,20,18,1,2,21,22,25,23,24,26,27,28/E:(24,25)/CRV:28.6/rA:66cCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s5;s6;s8;s9;s12;s13;;;s2s7;s10s14s16;s11s15s17;d1;d2;;;;s1s16;s2s17;s18d23d24s25;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;/rC:;-.134,-2.2321,0;3.9641,.5981,0;5.0622,-6.232,0;-1.2321,3.5981,0;2.5981,-2.5,0;-.5,-.866,0;3.0981,1.0981,0;4.1962,-5.7321,0;-.366,3.0981,0;2.0981,-3.366,0;2.2321,1.5981,0;3.3301,-5.2321,0;1.366,2.0981,0;2.4641,-4.7321,0;0,1.7321,0;.7321,-3.7321,0;-1,-1.7321,0;.5,2.5981,0;1.5981,-4.2321,0;1,0,0;.7321,-1.7321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;-.5,.866,0;-.134,-3.2321,0;-1.5,-2.5981,0;4.2141,1.0311,0;3.7141,.1651,0;4.3971,.3481,0;5.3122,-5.799,0;4.8122,-6.6651,0;5.4952,-6.482,0;-1.4821,3.1651,0;-1.6651,3.8481,0;-.9821,4.0311,0;2.1651,-2.25,0;3.0311,-2.75,0;2.8481,-2.067,0;-.067,-1.116,0;-.933,-.616,0;2.8481,.6651,0;3.3481,1.5311,0;3.9462,-6.1651,0;4.4462,-5.299,0;-.116,3.5311,0;-.616,2.6651,0;2.5311,-3.616,0;1.6651,-3.116,0;1.9821,1.1651,0;2.4821,2.0311,0;3.0801,-5.6651,0;3.5801,-4.799,0;1.116,1.6651,0;1.616,2.5311,0;2.2141,-5.1651,0;2.7141,-4.299,0;.433,1.4821,0;-.433,1.9821,0;.4821,-4.1651,0;.9821,-3.299,0;-1.433,-1.4821,0;.75,3.0311,0;1.3481,-4.6651,0;-1.75,-3.8971,0;
Duplicates	ChEBI534_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI534_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI534_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI534_s0.sdf