CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08684 (8306)

Formula C₁₁H₂₂O₂S

MW 218.35

InChIKey RFWUWWWJCLPVPT-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 4.1935

PSA 65.1

MR 64.594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.54107

PM7_Total_Energy_ev -2416.76119

PM7_Electronic_Energy_ev -14003.97005

PM7_Dipole_Debye 1.18586

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 298.33

PM7_COSMO_Volue_cubic_ang 301.37

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -5.5395

PM7_Electronigativity_ev 5.5395

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 3.608002380952381

OPENEYE_Name decoxymethanethioic S-acid

SMILES C(=O)(OCCCCCCCCCC)S

Canonical_SMILES CCCCCCCCCCOC(=O)S

InChI 1/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)/f/h14H

InChI_3D 1S/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14/F:m/rA:36nCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;d1;s1s11;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-10.5,-.866,0;-9.5,-.866,0;-8.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-10.5,-1.366,0;-10.5,-.366,0;-11,-.866,0;-9.5,-.366,0;-9.5,-1.366,0;-8.5,-.366,0;-8.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,1.299,0;

Duplicates DB08684

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08684.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08684.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08684.sdf

Formula	C₁₁H₂₂O₂S
MW	218.35
InChIKey	RFWUWWWJCLPVPT-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	4.1935
PSA	65.1
MR	64.594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.54107
PM7_Total_Energy_ev	-2416.76119
PM7_Electronic_Energy_ev	-14003.97005
PM7_Dipole_Debye	1.18586
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	298.33
PM7_COSMO_Volue_cubic_ang	301.37
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-5.5395
PM7_Electronigativity_ev	5.5395
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	3.608002380952381
OPENEYE_Name	decoxymethanethioic S-acid
SMILES	C(=O)(OCCCCCCCCCC)S
Canonical_SMILES	CCCCCCCCCCOC(=O)S
InChI	1/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)/f/h14H
InChI_3D	1S/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14/F:m/rA:36nCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;d1;s1s11;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-10.5,-.866,0;-9.5,-.866,0;-8.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-10.5,-1.366,0;-10.5,-.366,0;-11,-.866,0;-9.5,-.366,0;-9.5,-1.366,0;-8.5,-.366,0;-8.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,1.299,0;
Duplicates	DB08684
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08684.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08684.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08684.sdf