CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185760_s0 (100356)

Formula C₂₆H₄₂O₃S

MW 434.68

InChIKey QNEWRBHWHUMBFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.2676

PSA 85.99

MR 130.186

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.23789

PM7_Total_Energy_ev -4823.9682

PM7_Electronic_Energy_ev -45439.91539

PM7_Dipole_Debye 2.71054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 473.45

PM7_COSMO_Volue_cubic_ang 579.12

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -4.098

PM7_Electronigativity_ev 4.098

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 2.0267443881245475

OPENEYE_Name (1~{R},3~{S},5~{E})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{S})-1-[(1~{R})-2-(2-hydroxy-2-methyl-propyl)sulfanyl-1-methyl-ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CSCC(C)(C)O)C)CC(CC1O)O

Canonical_SMILES O[C@H]1C[C@H](O)C(=C)/C(=C/C=C/2CCC[C@@]3([C@H]2CC[C@@H]3[C@H](CSCC(O)(C)C)C)C)/C1

InChI 1/C26H42O3S/c1-17(15-30-16-25(3,4)29)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3

InChI_3D 1S/C26H42O3S/c1-17(15-30-16-25(3,4)29)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9+/t17-,21+,22+,23-,24-,26-/m0/s1

AuxInfo 1/0/N:20,4,21,22,19,9,8,6,5,11,10,12,7,13,23,24,25,1,3,2,17,16,15,14,26,18,28,27,29,30/E:(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;s16s20s23;s21s22s24;s14;s17;s26;s23s24;s4;s4;s5;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;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;-.558,6.1632,0;-.0511,7.4835,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.2691,6.9766,0;1.1688,4.7427,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;1.1187,3.6258,0;2.0323,4.0325,0;1.219,5.8596,0;.3054,5.453,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.3214,7.4738,0;

Duplicates ChEBI185760_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185760_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185760_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185760_s0.sdf

Formula	C₂₆H₄₂O₃S
MW	434.68
InChIKey	QNEWRBHWHUMBFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.2676
PSA	85.99
MR	130.186
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.23789
PM7_Total_Energy_ev	-4823.9682
PM7_Electronic_Energy_ev	-45439.91539
PM7_Dipole_Debye	2.71054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	473.45
PM7_COSMO_Volue_cubic_ang	579.12
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-4.098
PM7_Electronigativity_ev	4.098
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	2.0267443881245475
OPENEYE_Name	(1~{R},3~{S},5~{E})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{S})-1-[(1~{R})-2-(2-hydroxy-2-methyl-propyl)sulfanyl-1-methyl-ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CSCC(C)(C)O)C)CC(CC1O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=C/C=C/2CCC[C@@]3([C@H]2CC[C@@H]3[C@H](CSCC(O)(C)C)C)C)/C1
InChI	1/C26H42O3S/c1-17(15-30-16-25(3,4)29)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3
InChI_3D	1S/C26H42O3S/c1-17(15-30-16-25(3,4)29)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9+/t17-,21+,22+,23-,24-,26-/m0/s1
AuxInfo	1/0/N:20,4,21,22,19,9,8,6,5,11,10,12,7,13,23,24,25,1,3,2,17,16,15,14,26,18,28,27,29,30/E:(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;s16s20s23;s21s22s24;s14;s17;s26;s23s24;s4;s4;s5;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;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;-.558,6.1632,0;-.0511,7.4835,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.2691,6.9766,0;1.1688,4.7427,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;1.1187,3.6258,0;2.0323,4.0325,0;1.219,5.8596,0;.3054,5.453,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.3214,7.4738,0;
Duplicates	ChEBI185760_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185760_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185760_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185760_s0.sdf