CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195340 (2538042)

Formula C₁₈H₂₀O₄S

MW 332.41

InChIKey KPHDDRGWUNDOCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.821

PSA 80.84

MR 91.799

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.99071

PM7_Total_Energy_ev -3837.48988

PM7_Electronic_Energy_ev -28698.50251

PM7_Dipole_Debye 3.89108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 357.43

PM7_COSMO_Volue_cubic_ang 407.97

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.1047898443291326

OPENEYE_Name methyl (5~{R})-5-[(1~{E},3~{E})-hexa-1,3-dienyl]-5-methyl-2-(3-methyl-2-thienyl)-4-oxo-furan-3-carboxylate

SMILES c1csc(c1C)C2=C(C(=O)C(O2)(C=CC=CCC)C)C(=O)OC

Canonical_SMILES CC/C=C/C=C/[C@@]1(C)OC(=C(C1=O)C(=O)OC)c1sccc1C

InChI 1/C18H20O4S/c1-5-6-7-8-10-18(3)16(19)13(17(20)21-4)14(22-18)15-12(2)9-11-23-15/h6-11H,5H2,1-4H3

InChI_3D 1S/C18H20O4S/c1-5-6-7-8-10-18(3)16(19)13(17(20)21-4)14(22-18)15-12(2)9-11-23-15/h6-11H,5H2,1-4H3/b7-6+,10-8+/t18-/m1/s1

AuxInfo 1/0/N:16,14,15,17,18,11,9,8,1,10,2,3,6,5,4,7,12,13,19,20,22,21,23/rA:43cCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;d5;s6;;s8;w8;w9;s6;s7s10;s3;s13;;;s11s16;d7;d12;s5s13;s12s17;s2s4;s1;s2;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;2.5722,2.211,0;3.5737,2.21,0;4.2598,-1.1237,0;4.7598,-1.9897,0;4.7597,-.2576,0;4.2599,-2.8557,0;1.9842,3.0198,0;3.8846,1.2579,0;1.5883,-.8097,0;4.7978,1.6653,0;5.26,-4.5877,0;1.8026,4.7423,0;4.76,-3.7217,0;4.1613,3.0191,0;.9897,2.915,0;3.0715,.6679,0;2.3906,3.9335,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;3.7598,-1.1237,0;5.2598,-1.9896,0;5.2597,-.2576,0;3.7599,-2.8558,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;5.0015,1.2087,0;5.2544,1.869,0;4.5941,2.1219,0;4.827,-4.8377,0;5.693,-4.3377,0;5.5101,-5.0207,0;2.207,5.0363,0;1.3982,4.4483,0;1.5086,5.1467,0;4.327,-3.9717,0;5.193,-3.4717,0;

Duplicates CHEMBL5195340

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195340.sdf

Formula	C₁₈H₂₀O₄S
MW	332.41
InChIKey	KPHDDRGWUNDOCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.821
PSA	80.84
MR	91.799
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.99071
PM7_Total_Energy_ev	-3837.48988
PM7_Electronic_Energy_ev	-28698.50251
PM7_Dipole_Debye	3.89108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	357.43
PM7_COSMO_Volue_cubic_ang	407.97
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.1047898443291326
OPENEYE_Name	methyl (5~{R})-5-[(1~{E},3~{E})-hexa-1,3-dienyl]-5-methyl-2-(3-methyl-2-thienyl)-4-oxo-furan-3-carboxylate
SMILES	c1csc(c1C)C2=C(C(=O)C(O2)(C=CC=CCC)C)C(=O)OC
Canonical_SMILES	CC/C=C/C=C/[C@@]1(C)OC(=C(C1=O)C(=O)OC)c1sccc1C
InChI	1/C18H20O4S/c1-5-6-7-8-10-18(3)16(19)13(17(20)21-4)14(22-18)15-12(2)9-11-23-15/h6-11H,5H2,1-4H3
InChI_3D	1S/C18H20O4S/c1-5-6-7-8-10-18(3)16(19)13(17(20)21-4)14(22-18)15-12(2)9-11-23-15/h6-11H,5H2,1-4H3/b7-6+,10-8+/t18-/m1/s1
AuxInfo	1/0/N:16,14,15,17,18,11,9,8,1,10,2,3,6,5,4,7,12,13,19,20,22,21,23/rA:43cCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;d5;s6;;s8;w8;w9;s6;s7s10;s3;s13;;;s11s16;d7;d12;s5s13;s12s17;s2s4;s1;s2;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;2.5722,2.211,0;3.5737,2.21,0;4.2598,-1.1237,0;4.7598,-1.9897,0;4.7597,-.2576,0;4.2599,-2.8557,0;1.9842,3.0198,0;3.8846,1.2579,0;1.5883,-.8097,0;4.7978,1.6653,0;5.26,-4.5877,0;1.8026,4.7423,0;4.76,-3.7217,0;4.1613,3.0191,0;.9897,2.915,0;3.0715,.6679,0;2.3906,3.9335,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;3.7598,-1.1237,0;5.2598,-1.9896,0;5.2597,-.2576,0;3.7599,-2.8558,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;5.0015,1.2087,0;5.2544,1.869,0;4.5941,2.1219,0;4.827,-4.8377,0;5.693,-4.3377,0;5.5101,-5.0207,0;2.207,5.0363,0;1.3982,4.4483,0;1.5086,5.1467,0;4.327,-3.9717,0;5.193,-3.4717,0;
Duplicates	CHEMBL5195340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195340.sdf