CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191266_s0 (105103)

Formula C₂₂H₃₄O₄S

MW 394.57

InChIKey ZMPGFJMASMWZRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 4.4768

PSA 82.98

MR 109.492

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.17874

PM7_Total_Energy_ev -4519.80601

PM7_Electronic_Energy_ev -41202.52477

PM7_Dipole_Debye 6.88977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev 0.591

PM7_COSMO_Area_square_ang 385.84

PM7_COSMO_Volue_cubic_ang 489.05

PM7_Electron_Affinity_ev -0.591

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 9.939

PM7_Global_Hardness_ev 4.9695

PM7_Global_Softness_ev 0.20122748767481638

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -1.242375

PM7_Electrophilicity_ev 1.9288924690612739

OPENEYE_Name (3~{R},5~{S})-3-[(~{Z})-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{S})-2-hydroxy-1-methyl-ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]methyl]-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-ol

SMILES C12=C(CC(CC1)O)C(S(=O)(=O)C2)C=C3CCCC4(C3CCC4C(C)CO)C

Canonical_SMILES OC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C/[C@@H]1C2=C(CS1(=O)=O)CC[C@@H](C2)O)C

InChI 1/C22H34O4S/c1-14(12-23)19-7-8-20-15(4-3-9-22(19,20)2)10-21-18-11-17(24)6-5-16(18)13-27(21,25)26/h10,14,17,19-21,23-24H,3-9,11-13H2,1-2H3

InChI_3D 1S/C22H34O4S/c1-14(12-23)19-7-8-20-15(4-3-9-22(19,20)2)10-21-18-11-17(24)6-5-16(18)13-27(21,25)26/h10,14,17,19-21,23-24H,3-9,11-13H2,1-2H3/b15-10-/t14-,17+,19-,20+,21-,22-/m1/s1

AuxInfo 1/0/N:20,19,10,8,5,9,12,11,13,4,6,21,7,22,3,1,17,2,16,15,14,18,26,25,23,24,27/E:(25,26)/CRV:27.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s2;s1;s3;s5;s8;;s11;s10;s2s4;s3s11;s12;s6s9;s13s15s16;s18;;;s16s20s21;;;s17;s21;s7s14d23d24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;s26;/rC:1.736,0,0;1.736,-1.0071,0;4.2092,-3.9435,0;4.2093,-2.1935,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;3.341,-4.4408,0;;3.3403,-5.4466,0;6.0349,-4.1298,0;6.6264,-4.945,0;4.208,-5.9551,0;2.6938,-1.3184,0;5.077,-4.4406,0;6.034,-5.7592,0;0,-1.0058,0;5.0763,-5.4477,0;5.8857,-4.8603,0;6.2347,-7.7648,0;4.9142,-8.2709,0;5.3214,-7.3576,0;4.0289,.1656,0;4.029,-1.1727,0;-.5955,-2.6514,0;4.5069,-9.1843,0;3.2858,-.5036,0;4.6423,-1.9435,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4905,.7678,0;3.1268,.561,0;3.1711,-3.9706,0;2.8484,-4.5269,0;-.4922,-.0878,0;-.1728,.4692,0;2.8482,-5.3586,0;3.1672,-5.9157,0;6.4681,-3.8801,0;5.8318,-3.673,0;6.9978,-5.2798,0;6.9982,-4.6107,0;3.8857,-6.3373,0;4.53,-6.3376,0;2.4904,-1.7752,0;4.6443,-4.6912,0;6.4668,-6.0095,0;-.4925,-.9194,0;5.592,-4.4556,0;6.1793,-5.265,0;6.2903,-4.5666,0;6.4383,-7.3081,0;6.0311,-8.2215,0;6.6914,-7.9684,0;4.4575,-8.0673,0;5.3708,-8.4745,0;4.8647,-7.154,0;-1.0877,-2.7391,0;4.0097,-9.2363,0;

Duplicates ChEBI191266_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191266_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191266_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191266_s0.sdf

Formula	C₂₂H₃₄O₄S
MW	394.57
InChIKey	ZMPGFJMASMWZRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	4.4768
PSA	82.98
MR	109.492
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.17874
PM7_Total_Energy_ev	-4519.80601
PM7_Electronic_Energy_ev	-41202.52477
PM7_Dipole_Debye	6.88977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	0.591
PM7_COSMO_Area_square_ang	385.84
PM7_COSMO_Volue_cubic_ang	489.05
PM7_Electron_Affinity_ev	-0.591
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	9.939
PM7_Global_Hardness_ev	4.9695
PM7_Global_Softness_ev	0.20122748767481638
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-1.242375
PM7_Electrophilicity_ev	1.9288924690612739
OPENEYE_Name	(3~{R},5~{S})-3-[(~{Z})-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{S})-2-hydroxy-1-methyl-ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]methyl]-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-ol
SMILES	C12=C(CC(CC1)O)C(S(=O)(=O)C2)C=C3CCCC4(C3CCC4C(C)CO)C
Canonical_SMILES	OC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C/[C@@H]1C2=C(CS1(=O)=O)CC[C@@H](C2)O)C
InChI	1/C22H34O4S/c1-14(12-23)19-7-8-20-15(4-3-9-22(19,20)2)10-21-18-11-17(24)6-5-16(18)13-27(21,25)26/h10,14,17,19-21,23-24H,3-9,11-13H2,1-2H3
InChI_3D	1S/C22H34O4S/c1-14(12-23)19-7-8-20-15(4-3-9-22(19,20)2)10-21-18-11-17(24)6-5-16(18)13-27(21,25)26/h10,14,17,19-21,23-24H,3-9,11-13H2,1-2H3/b15-10-/t14-,17+,19-,20+,21-,22-/m1/s1
AuxInfo	1/0/N:20,19,10,8,5,9,12,11,13,4,6,21,7,22,3,1,17,2,16,15,14,18,26,25,23,24,27/E:(25,26)/CRV:27.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s2;s1;s3;s5;s8;;s11;s10;s2s4;s3s11;s12;s6s9;s13s15s16;s18;;;s16s20s21;;;s17;s21;s7s14d23d24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;s26;/rC:1.736,0,0;1.736,-1.0071,0;4.2092,-3.9435,0;4.2093,-2.1935,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;3.341,-4.4408,0;;3.3403,-5.4466,0;6.0349,-4.1298,0;6.6264,-4.945,0;4.208,-5.9551,0;2.6938,-1.3184,0;5.077,-4.4406,0;6.034,-5.7592,0;0,-1.0058,0;5.0763,-5.4477,0;5.8857,-4.8603,0;6.2347,-7.7648,0;4.9142,-8.2709,0;5.3214,-7.3576,0;4.0289,.1656,0;4.029,-1.1727,0;-.5955,-2.6514,0;4.5069,-9.1843,0;3.2858,-.5036,0;4.6423,-1.9435,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4905,.7678,0;3.1268,.561,0;3.1711,-3.9706,0;2.8484,-4.5269,0;-.4922,-.0878,0;-.1728,.4692,0;2.8482,-5.3586,0;3.1672,-5.9157,0;6.4681,-3.8801,0;5.8318,-3.673,0;6.9978,-5.2798,0;6.9982,-4.6107,0;3.8857,-6.3373,0;4.53,-6.3376,0;2.4904,-1.7752,0;4.6443,-4.6912,0;6.4668,-6.0095,0;-.4925,-.9194,0;5.592,-4.4556,0;6.1793,-5.265,0;6.2903,-4.5666,0;6.4383,-7.3081,0;6.0311,-8.2215,0;6.6914,-7.9684,0;4.4575,-8.0673,0;5.3708,-8.4745,0;4.8647,-7.154,0;-1.0877,-2.7391,0;4.0097,-9.2363,0;
Duplicates	ChEBI191266_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191266_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191266_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191266_s0.sdf