CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199656 (2542643)

Formula C₁₈H₂₆O₆S

MW 370.46

InChIKey IUHJSQWGFXSAHP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 4

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 3.92

logP 4.4971

PSA 87.28

MR 98.222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.78135

PM7_Total_Energy_ev -4510.30096

PM7_Electronic_Energy_ev -33015.7449

PM7_Dipole_Debye 2.60671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 414.92

PM7_COSMO_Volue_cubic_ang 450.2

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.0673118175200194

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

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

Canonical_SMILES CCCCS(=O)(=O)Oc1ccc(cc1OC)/C=C/C(=O)OCC(C)C

InChI 1/C18H26O6S/c1-5-6-11-25(20,21)24-16-9-7-15(12-17(16)22-4)8-10-18(19)23-13-14(2)3/h7-10,12,14H,5-6,11,13H2,1-4H3

InChI_3D 1S/C18H26O6S/c1-5-6-11-25(20,21)24-16-9-7-15(12-17(16)22-4)8-10-18(19)23-13-14(2)3/h7-10,12,14H,5-6,11,13H2,1-4H3/b10-8+

AuxInfo 1/0/N:10,11,12,13,14,15,1,7,2,8,17,3,16,18,4,5,6,9,19,20,21,22,24,23,25/E:(2,3)(20,21)/CRV:25.6/rA:51nCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s10;s14;;s15;s11s12s16;d9;;;s6s13;s5;s9s16;s17d20d21s23;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;-6.7084,-.1395,0;5.1196,3.6163,0;4.1211,4.6178,0;.866,3.5104,0;-5.8438,.363,0;-4.9793,.8656,0;4.1182,2.6178,0;-4.1147,1.3681,0;4.1196,3.6178,0;2.3847,1.6203,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;4.1167,1.6178,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;-6.9596,.2927,0;-6.4571,-.5718,0;-7.1406,-.3908,0;5.1189,3.1163,0;5.1203,4.1163,0;5.6196,3.6156,0;4.6211,4.6171,0;3.6211,4.6185,0;4.1218,5.1178,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-5.5925,-.0693,0;-6.0951,.7953,0;-4.728,.4333,0;-5.2305,1.2978,0;3.6182,2.6185,0;4.6182,2.6171,0;-4.366,1.8004,0;-3.8634,.9358,0;3.6196,3.6185,0;

Duplicates CHEMBL5199656

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199656.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199656.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199656.sdf

Formula	C₁₈H₂₆O₆S
MW	370.46
InChIKey	IUHJSQWGFXSAHP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	4
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	3.92
logP	4.4971
PSA	87.28
MR	98.222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.78135
PM7_Total_Energy_ev	-4510.30096
PM7_Electronic_Energy_ev	-33015.7449
PM7_Dipole_Debye	2.60671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	414.92
PM7_COSMO_Volue_cubic_ang	450.2
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.0673118175200194
OPENEYE_Name	isobutyl (~{E})-3-(4-butylsulfonyloxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC(C)C)OC)OS(=O)(=O)CCCC
Canonical_SMILES	CCCCS(=O)(=O)Oc1ccc(cc1OC)/C=C/C(=O)OCC(C)C
InChI	1/C18H26O6S/c1-5-6-11-25(20,21)24-16-9-7-15(12-17(16)22-4)8-10-18(19)23-13-14(2)3/h7-10,12,14H,5-6,11,13H2,1-4H3
InChI_3D	1S/C18H26O6S/c1-5-6-11-25(20,21)24-16-9-7-15(12-17(16)22-4)8-10-18(19)23-13-14(2)3/h7-10,12,14H,5-6,11,13H2,1-4H3/b10-8+
AuxInfo	1/0/N:10,11,12,13,14,15,1,7,2,8,17,3,16,18,4,5,6,9,19,20,21,22,24,23,25/E:(2,3)(20,21)/CRV:25.6/rA:51nCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s10;s14;;s15;s11s12s16;d9;;;s6s13;s5;s9s16;s17d20d21s23;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;-6.7084,-.1395,0;5.1196,3.6163,0;4.1211,4.6178,0;.866,3.5104,0;-5.8438,.363,0;-4.9793,.8656,0;4.1182,2.6178,0;-4.1147,1.3681,0;4.1196,3.6178,0;2.3847,1.6203,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;4.1167,1.6178,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;-6.9596,.2927,0;-6.4571,-.5718,0;-7.1406,-.3908,0;5.1189,3.1163,0;5.1203,4.1163,0;5.6196,3.6156,0;4.6211,4.6171,0;3.6211,4.6185,0;4.1218,5.1178,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-5.5925,-.0693,0;-6.0951,.7953,0;-4.728,.4333,0;-5.2305,1.2978,0;3.6182,2.6185,0;4.6182,2.6171,0;-4.366,1.8004,0;-3.8634,.9358,0;3.6196,3.6185,0;
Duplicates	CHEMBL5199656
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199656.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199656.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199656.sdf