CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39300_s0 (12702)

Formula C₁₉H₂₆O₄S

MW 350.47

InChIKey ZYHMJXZULPZUED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.7849

PSA 63.97

MR 97.1555

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.63092

PM7_Total_Energy_ev -4040.64169

PM7_Electronic_Energy_ev -32594.06736

PM7_Dipole_Debye 1.9205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev 0.141

PM7_COSMO_Area_square_ang 375.68

PM7_COSMO_Volue_cubic_ang 436.37

PM7_Electron_Affinity_ev -0.141

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 2.133437369347563

OPENEYE_Name [(1~{R},2~{S})-2-(4-~{tert}-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite

SMILES C#CCOS(=O)OC1CCCCC1Oc2ccc(cc2)C(C)(C)C

Canonical_SMILES C#CCO[S@](=O)O[C@@H]1CCCC[C@@H]1Oc1ccc(cc1)C(C)(C)C

InChI 1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

InChI_3D 1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3/t17-,18+,24-/m0/s1

AuxInfo 1/0/N:1,15,16,17,2,9,10,11,12,3,4,5,6,18,7,8,13,14,19,20,23,21,22,24/E:(2,3,4)(10,11)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;s9;s9;s10;s11;s12s13;;;;s2;s7s15s16s17;;s8s13;s14;s18;d20s22s23;s1;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:4.9813,4.0636,0;4.1124,4.5585,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.8492,4.9954,0;-2.2116,5.7659,0;-2.5062,4.0561,0;-1.221,5.5952,0;-1.5155,3.8854,0;-.8679,4.6541,0;1,-1,0;0,-2,0;-1,-1,0;3.2434,5.0534,0;0,-1,0;1.5173,4.0432,0;0,3.0104,0;.6424,5.538,0;2.3744,5.5483,0;1.5114,5.0432,0;5.4158,3.8162,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2814,4.7441,0;-3.1724,5.3769,0;-2.6461,6.0133,0;-2.0429,6.2365,0;-2.5047,3.5561,0;-2.9984,3.9682,0;-1.2239,6.0952,0;-.7293,5.6859,0;-1.6856,3.4152,0;-.5458,4.2717,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;3.4908,5.4879,0;2.996,4.6189,0;

Duplicates ChEBI39300_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39300_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39300_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39300_s0.sdf

Formula	C₁₉H₂₆O₄S
MW	350.47
InChIKey	ZYHMJXZULPZUED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.7849
PSA	63.97
MR	97.1555
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.63092
PM7_Total_Energy_ev	-4040.64169
PM7_Electronic_Energy_ev	-32594.06736
PM7_Dipole_Debye	1.9205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	0.141
PM7_COSMO_Area_square_ang	375.68
PM7_COSMO_Volue_cubic_ang	436.37
PM7_Electron_Affinity_ev	-0.141
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	2.133437369347563
OPENEYE_Name	[(1~{R},2~{S})-2-(4-~{tert}-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite
SMILES	C#CCOS(=O)OC1CCCCC1Oc2ccc(cc2)C(C)(C)C
Canonical_SMILES	C#CCO[S@](=O)O[C@@H]1CCCC[C@@H]1Oc1ccc(cc1)C(C)(C)C
InChI	1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
InChI_3D	1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3/t17-,18+,24-/m0/s1
AuxInfo	1/0/N:1,15,16,17,2,9,10,11,12,3,4,5,6,18,7,8,13,14,19,20,23,21,22,24/E:(2,3,4)(10,11)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;s9;s9;s10;s11;s12s13;;;;s2;s7s15s16s17;;s8s13;s14;s18;d20s22s23;s1;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:4.9813,4.0636,0;4.1124,4.5585,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.8492,4.9954,0;-2.2116,5.7659,0;-2.5062,4.0561,0;-1.221,5.5952,0;-1.5155,3.8854,0;-.8679,4.6541,0;1,-1,0;0,-2,0;-1,-1,0;3.2434,5.0534,0;0,-1,0;1.5173,4.0432,0;0,3.0104,0;.6424,5.538,0;2.3744,5.5483,0;1.5114,5.0432,0;5.4158,3.8162,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2814,4.7441,0;-3.1724,5.3769,0;-2.6461,6.0133,0;-2.0429,6.2365,0;-2.5047,3.5561,0;-2.9984,3.9682,0;-1.2239,6.0952,0;-.7293,5.6859,0;-1.6856,3.4152,0;-.5458,4.2717,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;3.4908,5.4879,0;2.996,4.6189,0;
Duplicates	ChEBI39300_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39300_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39300_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39300_s0.sdf