CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190077 (104176)

Formula C₂₁H₄₂O₃S

MW 374.62

InChIKey SJNRNWWBXZOALQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.07

logP 6.1249

PSA 71.83

MR 113.099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.26031

PM7_Total_Energy_ev -4210.80775

PM7_Electronic_Energy_ev -33135.36884

PM7_Dipole_Debye 2.3469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 481.45

PM7_COSMO_Volue_cubic_ang 527.82

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 2.6069368306461103

OPENEYE_Name ~{S}-[(1~{R})-1-(hexadecoxymethyl)-2-hydroxy-ethyl] ethanethioate

SMILES C(=O)(C)SC(CO)COCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@H](SC(=O)C)CO

InChI 1/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3

InChI_3D 1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3/t21-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,1,21,23,22,24,25/rA:67cCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;;;s19s20;d1;s19;s18s20;s1s21;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;-.5,-.866,0;-15.5885,10.732,0;-14.7224,10.232,0;-13.8564,9.732,0;-12.9904,9.232,0;-12.1244,8.732,0;-11.2583,8.232,0;-10.3923,7.732,0;-9.5263,7.232,0;-8.6603,6.7321,0;-7.7942,6.2321,0;-6.9282,5.7321,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;1.7321,.7321,0;-1.7321,2.7321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-15.3385,11.1651,0;-15.8385,10.299,0;-16.0215,10.982,0;-14.9724,9.799,0;-14.4724,10.6651,0;-14.1064,9.299,0;-13.6064,10.1651,0;-13.2404,8.799,0;-12.7404,9.6651,0;-12.3744,8.299,0;-11.8744,9.1651,0;-11.5083,7.799,0;-11.0083,8.6651,0;-10.6423,7.299,0;-10.1423,8.1651,0;-9.2763,7.6651,0;-9.7763,6.799,0;-8.4103,7.1651,0;-8.9103,6.299,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;2.1651,.9821,0;

Duplicates ChEBI190077

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190077.sdf

Formula	C₂₁H₄₂O₃S
MW	374.62
InChIKey	SJNRNWWBXZOALQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.07
logP	6.1249
PSA	71.83
MR	113.099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.26031
PM7_Total_Energy_ev	-4210.80775
PM7_Electronic_Energy_ev	-33135.36884
PM7_Dipole_Debye	2.3469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	481.45
PM7_COSMO_Volue_cubic_ang	527.82
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	2.6069368306461103
OPENEYE_Name	~{S}-[(1~{R})-1-(hexadecoxymethyl)-2-hydroxy-ethyl] ethanethioate
SMILES	C(=O)(C)SC(CO)COCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@H](SC(=O)C)CO
InChI	1/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3
InChI_3D	1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3/t21-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,1,21,23,22,24,25/rA:67cCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;;;s19s20;d1;s19;s18s20;s1s21;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;-.5,-.866,0;-15.5885,10.732,0;-14.7224,10.232,0;-13.8564,9.732,0;-12.9904,9.232,0;-12.1244,8.732,0;-11.2583,8.232,0;-10.3923,7.732,0;-9.5263,7.232,0;-8.6603,6.7321,0;-7.7942,6.2321,0;-6.9282,5.7321,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;1.7321,.7321,0;-1.7321,2.7321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-15.3385,11.1651,0;-15.8385,10.299,0;-16.0215,10.982,0;-14.9724,9.799,0;-14.4724,10.6651,0;-14.1064,9.299,0;-13.6064,10.1651,0;-13.2404,8.799,0;-12.7404,9.6651,0;-12.3744,8.299,0;-11.8744,9.1651,0;-11.5083,7.799,0;-11.0083,8.6651,0;-10.6423,7.299,0;-10.1423,8.1651,0;-9.2763,7.6651,0;-9.7763,6.799,0;-8.4103,7.1651,0;-8.9103,6.299,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;2.1651,.9821,0;
Duplicates	ChEBI190077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190077.sdf