CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195753 (2538486)

Formula C₁₅H₂₄O₄S

MW 300.41

InChIKey VOTLOEJUXDANOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.1242

PSA 75.72

MR 78.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.2578

PM7_Total_Energy_ev -3522.41703

PM7_Electronic_Energy_ev -29095.25962

PM7_Dipole_Debye 2.15358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 285.2

PM7_COSMO_Volue_cubic_ang 353.37

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.553

PM7_Global_Hardness_ev 4.2765

PM7_Global_Softness_ev 0.233836080907284

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -1.069125

PM7_Electrophilicity_ev 2.5493078744300246

OPENEYE_Name (1~{R},4~{S},5~{R},8~{S},9~{R},10~{R},12~{S},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane-10-thiol

SMILES C1CC(C2CCC3(OC4C2(C1C(C(O4)S)C)OO3)C)C

Canonical_SMILES S[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3

InChI 1/C15H24O4S/c1-8-4-5-11-9(2)12(20)16-13-15(11)10(8)6-7-14(3,17-13)18-19-15/h8-13,20H,4-7H2,1-3H3

InChI_3D 1S/C15H24O4S/c1-8-4-5-11-9(2)12(20)16-13-15(11)10(8)6-7-14(3,17-13)18-19-15/h8-13,20H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14-,15-/m1/s1

AuxInfo 1/0/N:13,14,15,3,1,2,4,7,8,6,5,10,9,12,11,16,17,19,18,20/rA:44cCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s6;s5;;s8;s5s6s9;s4;s7;s8;s12;s9s10;s9s12;s11;s12s18;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;/rC:;1.3653,-2.6629,0;-.5,-.866,0;2.3209,-2.9577,0;.8765,-.0842,0;1,-1.7321,0;0,-1.7321,0;1.2419,.8467,0;2.4888,-.717,0;2.2307,.9957,0;1.5,-.866,0;3.1472,-2.3944,0;-1.6445,-2.3306,0;1.2855,2.5961,0;3.408,-4.1248,0;2.8542,.2139,0;3.2219,-1.3972,0;1,0,0;.0112,.149,0;3.1089,1.474,0;-.4698,.171,0;.0868,.4924,0;1.328,-3.1615,0;.8709,-2.7374,0;-.883,-1.1874,0;-.883,-.5446,0;2.6874,-3.2978,0;2.0709,-3.3907,0;.6938,-.5496,0;1.4986,-1.7694,0;.0868,-2.2245,0;.7518,.9458,0;2.3415,-1.1948,0;2.0714,1.4697,0;-1.4735,-2.8004,0;-1.8155,-1.8607,0;-2.1143,-2.5016,0;.7856,2.6086,0;1.7853,2.5837,0;1.2979,3.096,0;2.9136,-4.1993,0;3.9024,-4.0503,0;3.4825,-4.6192,0;3.5355,1.2133,0;

Duplicates CHEMBL5195753

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195753.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195753.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195753.sdf

Formula	C₁₅H₂₄O₄S
MW	300.41
InChIKey	VOTLOEJUXDANOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.1242
PSA	75.72
MR	78.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.2578
PM7_Total_Energy_ev	-3522.41703
PM7_Electronic_Energy_ev	-29095.25962
PM7_Dipole_Debye	2.15358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	285.2
PM7_COSMO_Volue_cubic_ang	353.37
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.553
PM7_Global_Hardness_ev	4.2765
PM7_Global_Softness_ev	0.233836080907284
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-1.069125
PM7_Electrophilicity_ev	2.5493078744300246
OPENEYE_Name	(1~{R},4~{S},5~{R},8~{S},9~{R},10~{R},12~{S},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane-10-thiol
SMILES	C1CC(C2CCC3(OC4C2(C1C(C(O4)S)C)OO3)C)C
Canonical_SMILES	S[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
InChI	1/C15H24O4S/c1-8-4-5-11-9(2)12(20)16-13-15(11)10(8)6-7-14(3,17-13)18-19-15/h8-13,20H,4-7H2,1-3H3
InChI_3D	1S/C15H24O4S/c1-8-4-5-11-9(2)12(20)16-13-15(11)10(8)6-7-14(3,17-13)18-19-15/h8-13,20H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14-,15-/m1/s1
AuxInfo	1/0/N:13,14,15,3,1,2,4,7,8,6,5,10,9,12,11,16,17,19,18,20/rA:44cCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s6;s5;;s8;s5s6s9;s4;s7;s8;s12;s9s10;s9s12;s11;s12s18;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;/rC:;1.3653,-2.6629,0;-.5,-.866,0;2.3209,-2.9577,0;.8765,-.0842,0;1,-1.7321,0;0,-1.7321,0;1.2419,.8467,0;2.4888,-.717,0;2.2307,.9957,0;1.5,-.866,0;3.1472,-2.3944,0;-1.6445,-2.3306,0;1.2855,2.5961,0;3.408,-4.1248,0;2.8542,.2139,0;3.2219,-1.3972,0;1,0,0;.0112,.149,0;3.1089,1.474,0;-.4698,.171,0;.0868,.4924,0;1.328,-3.1615,0;.8709,-2.7374,0;-.883,-1.1874,0;-.883,-.5446,0;2.6874,-3.2978,0;2.0709,-3.3907,0;.6938,-.5496,0;1.4986,-1.7694,0;.0868,-2.2245,0;.7518,.9458,0;2.3415,-1.1948,0;2.0714,1.4697,0;-1.4735,-2.8004,0;-1.8155,-1.8607,0;-2.1143,-2.5016,0;.7856,2.6086,0;1.7853,2.5837,0;1.2979,3.096,0;2.9136,-4.1993,0;3.9024,-4.0503,0;3.4825,-4.6192,0;3.5355,1.2133,0;
Duplicates	CHEMBL5195753
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195753.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195753.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195753.sdf