CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109357_t1 (10042)

Formula C₂₂H₃₈O₇S

MW 446.6

InChIKey IUEMBSVOQDIHMO-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 20

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 6.9118

PSA 122.42

MR 120.068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.04572

PM7_Total_Energy_ev -5460.15102

PM7_Electronic_Energy_ev -42508.42112

PM7_Dipole_Debye 3.45444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 515.95

PM7_COSMO_Volue_cubic_ang 554.93

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 2.519182946086172

OPENEYE_Name (4-hexadecanoyl-3,5-dihydroxy-2-furyl)methyl methanesulfonate

SMILES c1(c(oc(c1O)COS(=O)(=O)C)O)C(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(c1O)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/h24-25H,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/h24-25H,3-17H2,1-2H3

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:68nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;d3;;;s4;s5;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s3;d4;;;s2s5;s2;s9;s7d25d26s29;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;s23;s28;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-15.5046,.7793,0;5.1193,2.1825,0;-1.5832,-.7024,0;2.2648,1.2595,0;-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;3.8601,2.8263,0;4.4755,.9234,0;.5008,1.5426,0;-1.2577,1.2604,0;3.2163,1.5672,0;4.1678,1.8749,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;5.2731,1.7068,0;4.9654,2.6583,0;5.595,2.3364,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;2.4186,.7837,0;2.1109,1.7352,0;-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;2.0856,-.7581,0;-1.6291,.9257,0;

Duplicates CHEMBL109357_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t1.sdf

Formula	C₂₂H₃₈O₇S
MW	446.6
InChIKey	IUEMBSVOQDIHMO-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	20
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	6.9118
PSA	122.42
MR	120.068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.04572
PM7_Total_Energy_ev	-5460.15102
PM7_Electronic_Energy_ev	-42508.42112
PM7_Dipole_Debye	3.45444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	515.95
PM7_COSMO_Volue_cubic_ang	554.93
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	2.519182946086172
OPENEYE_Name	(4-hexadecanoyl-3,5-dihydroxy-2-furyl)methyl methanesulfonate
SMILES	c1(c(oc(c1O)COS(=O)(=O)C)O)C(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)c1c(O)oc(c1O)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/h24-25H,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/h24-25H,3-17H2,1-2H3
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:68nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;d3;;;s4;s5;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s3;d4;;;s2s5;s2;s9;s7d25d26s29;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;s23;s28;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-15.5046,.7793,0;5.1193,2.1825,0;-1.5832,-.7024,0;2.2648,1.2595,0;-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;3.8601,2.8263,0;4.4755,.9234,0;.5008,1.5426,0;-1.2577,1.2604,0;3.2163,1.5672,0;4.1678,1.8749,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;5.2731,1.7068,0;4.9654,2.6583,0;5.595,2.3364,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;2.4186,.7837,0;2.1109,1.7352,0;-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;2.0856,-.7581,0;-1.6291,.9257,0;
Duplicates	CHEMBL109357_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109357_t1.sdf