CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189602 (2531692)

Formula C₁₈H₂₆O₆S

MW 370.46

InChIKey ZSROQQJXXXPRKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.6412

PSA 87.28

MR 98.222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.13022

PM7_Total_Energy_ev -4510.28414

PM7_Electronic_Energy_ev -32687.12692

PM7_Dipole_Debye 2.57557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 417.36

PM7_COSMO_Volue_cubic_ang 446.61

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 3.072702057288506

OPENEYE_Name butyl (~{E})-3-(4-butylsulfonyloxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OCCCC)OC)OS(=O)(=O)CCCC

Canonical_SMILES CCCCOC(=O)/C=C/c1ccc(c(c1)OC)OS(=O)(=O)CCCC

InChI 1/C18H26O6S/c1-4-6-12-23-18(19)11-9-15-8-10-16(17(14-15)22-3)24-25(20,21)13-7-5-2/h8-11,14H,4-7,12-13H2,1-3H3

InChI_3D 1S/C18H26O6S/c1-4-6-12-23-18(19)11-9-15-8-10-16(17(14-15)22-3)24-25(20,21)13-7-5-2/h8-11,14H,4-7,12-13H2,1-3H3/b11-9+

AuxInfo 1/0/N:10,11,12,13,14,15,16,1,7,2,8,17,18,3,4,5,6,9,19,20,21,22,24,23,25/E:(20,21)/CRV:25.6/rA:51nCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;s10;s11;s13;s14;s15;s16;d9;;;s6s12;s5;s9s17;s18d20d21s23;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;7.7928,-1.5125,0;-6.7084,-.1395,0;.866,3.5104,0;6.9275,-1.0113,0;-5.8438,.363,0;6.0622,-.51,0;-4.9793,.8656,0;5.1969,-.0088,0;-4.1147,1.3681,0;3.4634,-1.0063,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;4.3316,.4925,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;8.0434,-1.0799,0;7.5422,-1.9452,0;8.2254,-1.7632,0;-6.9596,.2927,0;-6.4571,-.5718,0;-7.1406,-.3908,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.6769,-1.4439,0;7.1781,-.5786,0;-5.5925,-.0693,0;-6.0951,.7953,0;5.8116,-.9427,0;6.3128,-.0774,0;-4.728,.4333,0;-5.2305,1.2978,0;4.9463,-.4414,0;5.4475,.4239,0;-4.366,1.8004,0;-3.8634,.9358,0;

Duplicates CHEMBL5189602

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189602.sdf

Formula	C₁₈H₂₆O₆S
MW	370.46
InChIKey	ZSROQQJXXXPRKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.6412
PSA	87.28
MR	98.222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.13022
PM7_Total_Energy_ev	-4510.28414
PM7_Electronic_Energy_ev	-32687.12692
PM7_Dipole_Debye	2.57557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	417.36
PM7_COSMO_Volue_cubic_ang	446.61
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	3.072702057288506
OPENEYE_Name	butyl (~{E})-3-(4-butylsulfonyloxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCCCC)OC)OS(=O)(=O)CCCC
Canonical_SMILES	CCCCOC(=O)/C=C/c1ccc(c(c1)OC)OS(=O)(=O)CCCC
InChI	1/C18H26O6S/c1-4-6-12-23-18(19)11-9-15-8-10-16(17(14-15)22-3)24-25(20,21)13-7-5-2/h8-11,14H,4-7,12-13H2,1-3H3
InChI_3D	1S/C18H26O6S/c1-4-6-12-23-18(19)11-9-15-8-10-16(17(14-15)22-3)24-25(20,21)13-7-5-2/h8-11,14H,4-7,12-13H2,1-3H3/b11-9+
AuxInfo	1/0/N:10,11,12,13,14,15,16,1,7,2,8,17,18,3,4,5,6,9,19,20,21,22,24,23,25/E:(20,21)/CRV:25.6/rA:51nCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;s10;s11;s13;s14;s15;s16;d9;;;s6s12;s5;s9s17;s18d20d21s23;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;7.7928,-1.5125,0;-6.7084,-.1395,0;.866,3.5104,0;6.9275,-1.0113,0;-5.8438,.363,0;6.0622,-.51,0;-4.9793,.8656,0;5.1969,-.0088,0;-4.1147,1.3681,0;3.4634,-1.0063,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;4.3316,.4925,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;8.0434,-1.0799,0;7.5422,-1.9452,0;8.2254,-1.7632,0;-6.9596,.2927,0;-6.4571,-.5718,0;-7.1406,-.3908,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.6769,-1.4439,0;7.1781,-.5786,0;-5.5925,-.0693,0;-6.0951,.7953,0;5.8116,-.9427,0;6.3128,-.0774,0;-4.728,.4333,0;-5.2305,1.2978,0;4.9463,-.4414,0;5.4475,.4239,0;-4.366,1.8004,0;-3.8634,.9358,0;
Duplicates	CHEMBL5189602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189602.sdf