CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188743 (103036)

Formula C₁₇H₂₆O₃S

MW 310.45

InChIKey XSKYJAMISLEXFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 5.5537

PSA 51.75

MR 88.376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.00846

PM7_Total_Energy_ev -3501.966

PM7_Electronic_Energy_ev -25826.24112

PM7_Dipole_Debye 3.32164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 362.6

PM7_COSMO_Volue_cubic_ang 403.19

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 9.417

PM7_Global_Hardness_ev 4.7085

PM7_Global_Softness_ev 0.2123818625889349

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.177125

PM7_Electrophilicity_ev 2.7161841616225972

OPENEYE_Name (7-methyl-3-methylene-octyl) 4-methylbenzenesulfonate

SMILES c1cc(ccc1C)S(=O)(=O)OCCC(=C)CCCC(C)C

Canonical_SMILES C=C(CCOS(=O)(=O)c1ccc(cc1)C)CCCC(C)C

InChI 1/C17H26O3S/c1-14(2)6-5-7-15(3)12-13-20-21(18,19)17-10-8-16(4)9-11-17/h8-11,14H,3,5-7,12-13H2,1-2,4H3

InChI_3D 1S/C17H26O3S/c1-14(2)6-5-7-15(3)12-13-20-21(18,19)17-10-8-16(4)9-11-17/h8-11,14H,3,5-7,12-13H2,1-2,4H3

AuxInfo 1/0/N:10,11,7,9,14,15,12,1,2,3,4,13,16,17,8,5,6,18,19,20,21/E:(1,2)(8,9)(10,11)(18,19)/CRV:21.6/rA:47nCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;;s8;s8;s12;s14;s13;s10s11s15;;;s16;s6d18d19s20;s1;s2;s3;s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,7.5104,0;0,7.0104,0;0,-1,0;-2.9641,9.8764,0;-4.3301,9.5104,0;-.866,7.5104,0;0,6.0104,0;-1.7321,8.0104,0;-2.5981,8.5104,0;0,5.0104,0;-3.4641,9.0104,0;1,3.0104,0;-1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,7.2604,0;.866,8.0104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.5311,9.6264,0;-3.3971,10.1264,0;-2.7141,10.3094,0;-4.0801,9.9434,0;-4.5801,9.0774,0;-4.7631,9.7604,0;-.616,7.9434,0;-1.116,7.0774,0;-.5,6.0104,0;.5,6.0104,0;-1.4821,8.4434,0;-1.9821,7.5774,0;-2.3481,8.9434,0;-2.8481,8.0774,0;-.5,5.0104,0;.5,5.0104,0;-3.7141,8.5774,0;

Duplicates ChEBI188743

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188743.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188743.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188743.sdf

Formula	C₁₇H₂₆O₃S
MW	310.45
InChIKey	XSKYJAMISLEXFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	5.5537
PSA	51.75
MR	88.376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.00846
PM7_Total_Energy_ev	-3501.966
PM7_Electronic_Energy_ev	-25826.24112
PM7_Dipole_Debye	3.32164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	362.6
PM7_COSMO_Volue_cubic_ang	403.19
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	9.417
PM7_Global_Hardness_ev	4.7085
PM7_Global_Softness_ev	0.2123818625889349
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.177125
PM7_Electrophilicity_ev	2.7161841616225972
OPENEYE_Name	(7-methyl-3-methylene-octyl) 4-methylbenzenesulfonate
SMILES	c1cc(ccc1C)S(=O)(=O)OCCC(=C)CCCC(C)C
Canonical_SMILES	C=C(CCOS(=O)(=O)c1ccc(cc1)C)CCCC(C)C
InChI	1/C17H26O3S/c1-14(2)6-5-7-15(3)12-13-20-21(18,19)17-10-8-16(4)9-11-17/h8-11,14H,3,5-7,12-13H2,1-2,4H3
InChI_3D	1S/C17H26O3S/c1-14(2)6-5-7-15(3)12-13-20-21(18,19)17-10-8-16(4)9-11-17/h8-11,14H,3,5-7,12-13H2,1-2,4H3
AuxInfo	1/0/N:10,11,7,9,14,15,12,1,2,3,4,13,16,17,8,5,6,18,19,20,21/E:(1,2)(8,9)(10,11)(18,19)/CRV:21.6/rA:47nCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;;s8;s8;s12;s14;s13;s10s11s15;;;s16;s6d18d19s20;s1;s2;s3;s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,7.5104,0;0,7.0104,0;0,-1,0;-2.9641,9.8764,0;-4.3301,9.5104,0;-.866,7.5104,0;0,6.0104,0;-1.7321,8.0104,0;-2.5981,8.5104,0;0,5.0104,0;-3.4641,9.0104,0;1,3.0104,0;-1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,7.2604,0;.866,8.0104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.5311,9.6264,0;-3.3971,10.1264,0;-2.7141,10.3094,0;-4.0801,9.9434,0;-4.5801,9.0774,0;-4.7631,9.7604,0;-.616,7.9434,0;-1.116,7.0774,0;-.5,6.0104,0;.5,6.0104,0;-1.4821,8.4434,0;-1.9821,7.5774,0;-2.3481,8.9434,0;-2.8481,8.0774,0;-.5,5.0104,0;.5,5.0104,0;-3.7141,8.5774,0;
Duplicates	ChEBI188743
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188743.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188743.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188743.sdf