CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195269 (108421)

Formula C₃₀H₅₈O₅S

MW 530.85

InChIKey XQQARSOXXGMYHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 28

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.93

logP 9.3092

PSA 88.88

MR 157.172

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.67288

PM7_Total_Energy_ev -6124.17495

PM7_Electronic_Energy_ev -62381.08332

PM7_Dipole_Debye 4.72802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev 0.755

PM7_COSMO_Area_square_ang 591.55

PM7_COSMO_Volue_cubic_ang 756.96

PM7_Electron_Affinity_ev -0.755

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 9.563

PM7_Global_Hardness_ev 4.7815

PM7_Global_Softness_ev 0.20913939140437102

PM7_Chemical_Potential_ev -4.0265

PM7_Electronigativity_ev 4.0265

PM7_Back_Donation_Energy_ev -1.195375

PM7_Electrophilicity_ev 1.6953573407926383

OPENEYE_Name dodecyl 3-(3-dodecoxy-3-oxo-propyl)sulfinylpropanoate

SMILES C(=O)(CCS(=O)CCC(=O)OCCCCCCCCCCCC)OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCOC(=O)CCS(=O)CCC(=O)OCCCCCCCCCCCC

InChI 1/C30H58O5S/c1-3-5-7-9-11-13-15-17-19-21-25-34-29(31)23-27-36(33)28-24-30(32)35-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

InChI_3D 1S/C30H58O5S/c1-3-5-7-9-11-13-15-17-19-21-25-34-29(31)23-27-36(33)28-24-30(32)35-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

AuxInfo 1/0/N:3,4,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,5,6,27,28,29,30,1,2,31,32,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(34,35)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;d1;d2;;s1s27;s2s28;s29s30d33;s3;s3;s3;s4;s4;s4;s5;s5;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;0,-5.1962,0;5.5,11.2583,0;7,-15.5885,0;-.5,-.866,0;-.5,-4.3301,0;5,10.3923,0;6.5,-14.7224,0;4.5,9.5263,0;6,-13.8564,0;4,8.6603,0;5.5,-12.9904,0;3.5,7.7942,0;5,-12.1244,0;3,6.9282,0;4.5,-11.2583,0;2.5,6.0622,0;4,-10.3923,0;2,5.1962,0;3.5,-9.5263,0;1.5,4.3301,0;3,-8.6603,0;1,3.4641,0;2.5,-7.7942,0;.5,2.5981,0;2,-6.9282,0;0,1.7321,0;1.5,-6.0622,0;-1,-1.7321,0;-1,-3.4641,0;1,0,0;-.5,-6.0622,0;-2.5,-2.5981,0;-.5,.866,0;1,-5.1962,0;-1.5,-2.5981,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;7.433,-15.3385,0;6.567,-15.8385,0;7.25,-16.0215,0;-.933,-.616,0;-.067,-1.116,0;-.933,-4.5801,0;-.067,-4.0801,0;4.567,10.6423,0;5.433,10.1423,0;6.067,-14.9724,0;6.933,-14.4724,0;4.067,9.7763,0;4.933,9.2763,0;5.567,-14.1064,0;6.433,-13.6064,0;3.567,8.9103,0;4.433,8.4103,0;5.067,-13.2404,0;5.933,-12.7404,0;3.933,7.5442,0;3.067,8.0442,0;4.567,-12.3744,0;5.433,-11.8744,0;3.433,6.6782,0;2.567,7.1782,0;4.067,-11.5083,0;4.933,-11.0083,0;2.933,5.8122,0;2.067,6.3122,0;3.567,-10.6423,0;4.433,-10.1423,0;2.433,4.9462,0;1.567,5.4462,0;3.067,-9.7763,0;3.933,-9.2763,0;1.933,4.0801,0;1.067,4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;1.433,3.2141,0;.567,3.7141,0;2.067,-8.0442,0;2.933,-7.5442,0;.933,2.3481,0;.067,2.8481,0;1.567,-7.1782,0;2.433,-6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,-6.3122,0;1.933,-5.8122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,-3.7141,0;-.567,-3.2141,0;

Duplicates ChEBI195269

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195269.sdf

Formula	C₃₀H₅₈O₅S
MW	530.85
InChIKey	XQQARSOXXGMYHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	28
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.93
logP	9.3092
PSA	88.88
MR	157.172
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.67288
PM7_Total_Energy_ev	-6124.17495
PM7_Electronic_Energy_ev	-62381.08332
PM7_Dipole_Debye	4.72802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	0.755
PM7_COSMO_Area_square_ang	591.55
PM7_COSMO_Volue_cubic_ang	756.96
PM7_Electron_Affinity_ev	-0.755
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	9.563
PM7_Global_Hardness_ev	4.7815
PM7_Global_Softness_ev	0.20913939140437102
PM7_Chemical_Potential_ev	-4.0265
PM7_Electronigativity_ev	4.0265
PM7_Back_Donation_Energy_ev	-1.195375
PM7_Electrophilicity_ev	1.6953573407926383
OPENEYE_Name	dodecyl 3-(3-dodecoxy-3-oxo-propyl)sulfinylpropanoate
SMILES	C(=O)(CCS(=O)CCC(=O)OCCCCCCCCCCCC)OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCOC(=O)CCS(=O)CCC(=O)OCCCCCCCCCCCC
InChI	1/C30H58O5S/c1-3-5-7-9-11-13-15-17-19-21-25-34-29(31)23-27-36(33)28-24-30(32)35-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChI_3D	1S/C30H58O5S/c1-3-5-7-9-11-13-15-17-19-21-25-34-29(31)23-27-36(33)28-24-30(32)35-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
AuxInfo	1/0/N:3,4,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,5,6,27,28,29,30,1,2,31,32,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(34,35)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s5;s6;d1;d2;;s1s27;s2s28;s29s30d33;s3;s3;s3;s4;s4;s4;s5;s5;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;0,-5.1962,0;5.5,11.2583,0;7,-15.5885,0;-.5,-.866,0;-.5,-4.3301,0;5,10.3923,0;6.5,-14.7224,0;4.5,9.5263,0;6,-13.8564,0;4,8.6603,0;5.5,-12.9904,0;3.5,7.7942,0;5,-12.1244,0;3,6.9282,0;4.5,-11.2583,0;2.5,6.0622,0;4,-10.3923,0;2,5.1962,0;3.5,-9.5263,0;1.5,4.3301,0;3,-8.6603,0;1,3.4641,0;2.5,-7.7942,0;.5,2.5981,0;2,-6.9282,0;0,1.7321,0;1.5,-6.0622,0;-1,-1.7321,0;-1,-3.4641,0;1,0,0;-.5,-6.0622,0;-2.5,-2.5981,0;-.5,.866,0;1,-5.1962,0;-1.5,-2.5981,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;7.433,-15.3385,0;6.567,-15.8385,0;7.25,-16.0215,0;-.933,-.616,0;-.067,-1.116,0;-.933,-4.5801,0;-.067,-4.0801,0;4.567,10.6423,0;5.433,10.1423,0;6.067,-14.9724,0;6.933,-14.4724,0;4.067,9.7763,0;4.933,9.2763,0;5.567,-14.1064,0;6.433,-13.6064,0;3.567,8.9103,0;4.433,8.4103,0;5.067,-13.2404,0;5.933,-12.7404,0;3.933,7.5442,0;3.067,8.0442,0;4.567,-12.3744,0;5.433,-11.8744,0;3.433,6.6782,0;2.567,7.1782,0;4.067,-11.5083,0;4.933,-11.0083,0;2.933,5.8122,0;2.067,6.3122,0;3.567,-10.6423,0;4.433,-10.1423,0;2.433,4.9462,0;1.567,5.4462,0;3.067,-9.7763,0;3.933,-9.2763,0;1.933,4.0801,0;1.067,4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;1.433,3.2141,0;.567,3.7141,0;2.067,-8.0442,0;2.933,-7.5442,0;.933,2.3481,0;.067,2.8481,0;1.567,-7.1782,0;2.433,-6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,-6.3122,0;1.933,-5.8122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,-3.7141,0;-.567,-3.2141,0;
Duplicates	ChEBI195269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195269.sdf