CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109357_t0 (10041)

Formula C₂₂H₃₈O₇S

MW 446.6

InChIKey JQPSNBPGZFOHIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.24

logP 5.8313

PSA 115.35

MR 118.386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.11323

PM7_Total_Energy_ev -5460.0219

PM7_Electronic_Energy_ev -42154.4854

PM7_Dipole_Debye 3.06437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 524.22

PM7_COSMO_Volue_cubic_ang 564.58

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 9.243

PM7_Global_Hardness_ev 4.6215

PM7_Global_Softness_ev 0.21637996321540626

PM7_Chemical_Potential_ev -5.4685

PM7_Electronigativity_ev 5.4685

PM7_Back_Donation_Energy_ev -1.155375

PM7_Electrophilicity_ev 3.2353664665152007

OPENEYE_Name [(2~{R})-4-hexadecanoyl-5-hydroxy-3-oxo-2-furyl]methyl methanesulfonate

SMILES C1(=C(OC(C1=O)COS(=O)(=O)C)O)C(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@@H](C1=O)COS(=O)(=O)C

InChI 1/C22H38O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20-21(24)19(29-22(20)25)17-28-30(2,26)27/h19,25H,3-17H2,1-2H3

InChI_3D 1S/C22H38O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20-21(24)19(29-22(20)25)17-28-30(2,26)27/h19,25H,3-17H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:6,7,10,12,14,16,18,20,22,21,19,17,15,13,11,8,9,4,5,1,3,2,24,23,28,25,26,29,27,30/E:(26,27)/CRV:30.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;;s4;s5;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d3;d4;;;s2s5;s2;s9;s7d25d26s29;s5;s6;s6;s6;s7;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;s28;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-15.5046,.7793,0;-.7823,3.3201,0;-1.5832,-.7024,0;1.8142,1.8173,0;-14.5102,.6734,0;-2.5776,-.5966,0;-13.5158,.5676,0;-3.572,-.4907,0;-12.5215,.4618,0;-4.5664,-.3849,0;-11.5271,.3559,0;-5.5608,-.2791,0;-10.5327,.2501,0;-6.5551,-.1732,0;-9.5383,.1443,0;-7.5495,-.0674,0;-8.5439,.0384,0;1.5883,-.8097,0;-.1833,-1.7223,0;.5842,3.6846,0;-.4177,1.9536,0;.5008,1.5426,0;-1.2577,1.2604,0;.9487,2.3182,0;.0832,2.8191,0;1.7697,.7476,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;-1.0327,2.8873,0;-.5318,3.7528,0;-1.215,3.5705,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;2.0647,2.25,0;2.247,1.5668,0;-14.5631,.1762,0;-14.4573,1.1706,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-13.5688,.0704,0;-13.4629,1.0648,0;-3.5191,.0064,0;-3.6249,-.9879,0;-12.5744,-.0354,0;-12.4685,.9589,0;-4.5135,.1123,0;-4.6193,-.8821,0;-11.58,-.1413,0;-11.4742,.8531,0;-5.5078,.2181,0;-5.6137,-.7763,0;-10.5856,-.2471,0;-10.4798,.7473,0;-6.5022,.3239,0;-6.6081,-.6704,0;-9.5912,-.3529,0;-9.4854,.6414,0;-7.4966,.4298,0;-7.6024,-.5646,0;-8.5968,-.4588,0;-8.491,.5356,0;-1.6291,.9257,0;

Duplicates CHEMBL109357_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t0.sdf

Formula	C₂₂H₃₈O₇S
MW	446.6
InChIKey	JQPSNBPGZFOHIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.24
logP	5.8313
PSA	115.35
MR	118.386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.11323
PM7_Total_Energy_ev	-5460.0219
PM7_Electronic_Energy_ev	-42154.4854
PM7_Dipole_Debye	3.06437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	524.22
PM7_COSMO_Volue_cubic_ang	564.58
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	9.243
PM7_Global_Hardness_ev	4.6215
PM7_Global_Softness_ev	0.21637996321540626
PM7_Chemical_Potential_ev	-5.4685
PM7_Electronigativity_ev	5.4685
PM7_Back_Donation_Energy_ev	-1.155375
PM7_Electrophilicity_ev	3.2353664665152007
OPENEYE_Name	[(2~{R})-4-hexadecanoyl-5-hydroxy-3-oxo-2-furyl]methyl methanesulfonate
SMILES	C1(=C(OC(C1=O)COS(=O)(=O)C)O)C(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@@H](C1=O)COS(=O)(=O)C
InChI	1/C22H38O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20-21(24)19(29-22(20)25)17-28-30(2,26)27/h19,25H,3-17H2,1-2H3
InChI_3D	1S/C22H38O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20-21(24)19(29-22(20)25)17-28-30(2,26)27/h19,25H,3-17H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:6,7,10,12,14,16,18,20,22,21,19,17,15,13,11,8,9,4,5,1,3,2,24,23,28,25,26,29,27,30/E:(26,27)/CRV:30.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;;s4;s5;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d3;d4;;;s2s5;s2;s9;s7d25d26s29;s5;s6;s6;s6;s7;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;s28;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-15.5046,.7793,0;-.7823,3.3201,0;-1.5832,-.7024,0;1.8142,1.8173,0;-14.5102,.6734,0;-2.5776,-.5966,0;-13.5158,.5676,0;-3.572,-.4907,0;-12.5215,.4618,0;-4.5664,-.3849,0;-11.5271,.3559,0;-5.5608,-.2791,0;-10.5327,.2501,0;-6.5551,-.1732,0;-9.5383,.1443,0;-7.5495,-.0674,0;-8.5439,.0384,0;1.5883,-.8097,0;-.1833,-1.7223,0;.5842,3.6846,0;-.4177,1.9536,0;.5008,1.5426,0;-1.2577,1.2604,0;.9487,2.3182,0;.0832,2.8191,0;1.7697,.7476,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;-1.0327,2.8873,0;-.5318,3.7528,0;-1.215,3.5705,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;2.0647,2.25,0;2.247,1.5668,0;-14.5631,.1762,0;-14.4573,1.1706,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-13.5688,.0704,0;-13.4629,1.0648,0;-3.5191,.0064,0;-3.6249,-.9879,0;-12.5744,-.0354,0;-12.4685,.9589,0;-4.5135,.1123,0;-4.6193,-.8821,0;-11.58,-.1413,0;-11.4742,.8531,0;-5.5078,.2181,0;-5.6137,-.7763,0;-10.5856,-.2471,0;-10.4798,.7473,0;-6.5022,.3239,0;-6.6081,-.6704,0;-9.5912,-.3529,0;-9.4854,.6414,0;-7.4966,.4298,0;-7.6024,-.5646,0;-8.5968,-.4588,0;-8.491,.5356,0;-1.6291,.9257,0;
Duplicates	CHEMBL109357_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t0.sdf