CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188698_s0 (102999)

Formula C₁₉H₂₆O₃S

MW 334.47

InChIKey VWWUFYFPZFWULY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 4.7275

PSA 60.83

MR 98.626

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.54137

PM7_Total_Energy_ev -3746.45131

PM7_Electronic_Energy_ev -30433.5422

PM7_Dipole_Debye 5.08176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 361.88

PM7_COSMO_Volue_cubic_ang 443.69

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.24

PM7_Electronigativity_ev 4.24

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.1447864471486517

OPENEYE_Name ~{tert}-butyl (2~{S})-2-allylsulfanyl-2-(4-methoxyphenyl)pent-4-enoate

SMILES c1cc(ccc1C(C(=O)OC(C)(C)C)(CC=C)SCC=C)OC

Canonical_SMILES C=CC[C@](c1ccc(cc1)OC)(C(=O)OC(C)(C)C)SCC=C

InChI 1/C19H26O3S/c1-7-13-19(23-14-8-2,17(20)22-18(3,4)5)15-9-11-16(21-6)12-10-15/h7-12H,1-2,13-14H2,3-6H3

InChI_3D 1S/C19H26O3S/c1-7-13-19(23-14-8-2,17(20)22-18(3,4)5)15-9-11-16(21-6)12-10-15/h7-12H,1-2,13-14H2,3-6H3/t19-/m0/s1

AuxInfo 1/0/N:7,8,12,13,14,15,9,10,1,2,3,4,16,17,5,6,11,19,18,20,21,22,23/E:(3,4,5)(9,10)(11,12)/rA:49cCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;;;;;;s9;s10;s5s11s16;s12s13s14;d11;s6s15;s11s19;s17s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5,-1.866,0;3.5,-.134,0;-2,-1,0;3,-1,0;0,-2,0;.866,-4.5,0;-.134,-3.5,0;1.866,-3.5,0;-.866,3.5104,0;-1,-1,0;2,-1,0;0,-1,0;.866,-3.5,0;-.866,-2.5,0;0,3.0104,0;.866,-2.5,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,-1.866,0;-2.25,-2.299,0;4,-.134,0;3.25,.299,0;-2.25,-.567,0;3.25,-1.433,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;-.134,-4,0;-.634,-3.5,0;-.134,-3,0;1.866,-4,0;1.866,-3,0;2.366,-3.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1,-1.5,0;-1,-.5,0;2,-1.5,0;2,-.5,0;

Duplicates ChEBI188698_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188698_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188698_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188698_s0.sdf

Formula	C₁₉H₂₆O₃S
MW	334.47
InChIKey	VWWUFYFPZFWULY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	4.7275
PSA	60.83
MR	98.626
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.54137
PM7_Total_Energy_ev	-3746.45131
PM7_Electronic_Energy_ev	-30433.5422
PM7_Dipole_Debye	5.08176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	361.88
PM7_COSMO_Volue_cubic_ang	443.69
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.24
PM7_Electronigativity_ev	4.24
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.1447864471486517
OPENEYE_Name	~{tert}-butyl (2~{S})-2-allylsulfanyl-2-(4-methoxyphenyl)pent-4-enoate
SMILES	c1cc(ccc1C(C(=O)OC(C)(C)C)(CC=C)SCC=C)OC
Canonical_SMILES	C=CC[C@](c1ccc(cc1)OC)(C(=O)OC(C)(C)C)SCC=C
InChI	1/C19H26O3S/c1-7-13-19(23-14-8-2,17(20)22-18(3,4)5)15-9-11-16(21-6)12-10-15/h7-12H,1-2,13-14H2,3-6H3
InChI_3D	1S/C19H26O3S/c1-7-13-19(23-14-8-2,17(20)22-18(3,4)5)15-9-11-16(21-6)12-10-15/h7-12H,1-2,13-14H2,3-6H3/t19-/m0/s1
AuxInfo	1/0/N:7,8,12,13,14,15,9,10,1,2,3,4,16,17,5,6,11,19,18,20,21,22,23/E:(3,4,5)(9,10)(11,12)/rA:49cCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;;;;;;s9;s10;s5s11s16;s12s13s14;d11;s6s15;s11s19;s17s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5,-1.866,0;3.5,-.134,0;-2,-1,0;3,-1,0;0,-2,0;.866,-4.5,0;-.134,-3.5,0;1.866,-3.5,0;-.866,3.5104,0;-1,-1,0;2,-1,0;0,-1,0;.866,-3.5,0;-.866,-2.5,0;0,3.0104,0;.866,-2.5,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,-1.866,0;-2.25,-2.299,0;4,-.134,0;3.25,.299,0;-2.25,-.567,0;3.25,-1.433,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;-.134,-4,0;-.634,-3.5,0;-.134,-3,0;1.866,-4,0;1.866,-3,0;2.366,-3.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1,-1.5,0;-1,-.5,0;2,-1.5,0;2,-.5,0;
Duplicates	ChEBI188698_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188698_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188698_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188698_s0.sdf