CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108392 (8969)

Formula C₂₆H₃₈O₂S₂

MW 446.7

InChIKey SHDDOFYLDUCUGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.89

logP 7.9964

PSA 80.06

MR 134.895

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.37251

PM7_Total_Energy_ev -4652.15372

PM7_Electronic_Energy_ev -45385.15935

PM7_Dipole_Debye 2.02355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 467.39

PM7_COSMO_Volue_cubic_ang 562.23

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.272

PM7_Electronigativity_ev 4.272

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.2191128404669263

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-3-(2-hexyl-1,3-dithian-2-yl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol

SMILES c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)O)C4(SCCCS4)CCCCCC

Canonical_SMILES CCCCCCC1(SCCCS1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C

InChI 1/C26H38O2S2/c1-5-6-7-8-12-26(29-13-9-14-30-26)19-16-22(27)24-20-15-18(2)10-11-21(20)25(3,4)28-23(24)17-19/h10,16-17,20-21,27H,5-9,11-15H2,1-4H3

InChI_3D 1S/C26H38O2S2/c1-5-6-7-8-12-26(29-13-9-14-30-26)19-16-22(27)24-20-15-18(2)10-11-21(20)25(3,4)28-23(24)17-19/h10,16-17,20-21,27H,5-9,11-15H2,1-4H3/t20-,21-/m1/s1

AuxInfo 1/0/N:21,18,19,20,23,25,26,24,11,7,9,22,12,13,10,2,1,8,3,14,15,6,5,4,17,16,28,27,29,30/E:(3,4)(13,14)(29,30)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;d7;s7;s8;;s11;s11;s4s10;s9s14;s3;s15;s8;s17;s17;;s16;s21;s22;s23;s24s25;s5s17;s6;s12s16;s13s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;-3.3016,-1.2575,0;-2.3609,-1.6115,0;-3.4619,-.2705,0;3.0202,-.024,0;3.5288,.8513,0;-1.75,.0122,0;3.0288,1.7326,0;5.0292,-1.771,0;2.7303,3.4569,0;4.6764,2.3224,0;-.5188,6.649,0;-1.4308,1.7328,0;-.7012,5.6657,0;-1.2484,2.716,0;-.8836,4.6825,0;-1.066,3.6993,0;2.0203,1.7335,0;2.0022,-1.7495,0;-1.5804,-.9784,0;-2.6907,.3661,0;.2628,1.3007,0;.2453,-1.3051,0;5.5414,-.0294,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-3.8016,-1.2512,0;-3.3942,-1.7489,0;-2.6164,-2.0413,0;-1.9826,-1.9385,0;-3.7076,.165,0;-3.9337,-.436,0;2.7731,.4107,0;3.7786,.4182,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-1.0105,6.7401,0;-.0272,6.5578,0;-.4276,7.1406,0;-1.9224,1.824,0;-.9392,1.6416,0;-.2096,5.5745,0;-1.1928,5.7569,0;-1.74,2.8072,0;-.7568,2.6249,0;-.392,4.5913,0;-1.3752,4.7737,0;-1.5576,3.7905,0;-.5744,3.6081,0;1.7504,-2.1815,0;

Duplicates CHEMBL108392

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108392.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108392.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108392.sdf

Formula	C₂₆H₃₈O₂S₂
MW	446.7
InChIKey	SHDDOFYLDUCUGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.89
logP	7.9964
PSA	80.06
MR	134.895
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.37251
PM7_Total_Energy_ev	-4652.15372
PM7_Electronic_Energy_ev	-45385.15935
PM7_Dipole_Debye	2.02355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	467.39
PM7_COSMO_Volue_cubic_ang	562.23
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.272
PM7_Electronigativity_ev	4.272
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.2191128404669263
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-3-(2-hexyl-1,3-dithian-2-yl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)O)C4(SCCCS4)CCCCCC
Canonical_SMILES	CCCCCCC1(SCCCS1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C
InChI	1/C26H38O2S2/c1-5-6-7-8-12-26(29-13-9-14-30-26)19-16-22(27)24-20-15-18(2)10-11-21(20)25(3,4)28-23(24)17-19/h10,16-17,20-21,27H,5-9,11-15H2,1-4H3
InChI_3D	1S/C26H38O2S2/c1-5-6-7-8-12-26(29-13-9-14-30-26)19-16-22(27)24-20-15-18(2)10-11-21(20)25(3,4)28-23(24)17-19/h10,16-17,20-21,27H,5-9,11-15H2,1-4H3/t20-,21-/m1/s1
AuxInfo	1/0/N:21,18,19,20,23,25,26,24,11,7,9,22,12,13,10,2,1,8,3,14,15,6,5,4,17,16,28,27,29,30/E:(3,4)(13,14)(29,30)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;d7;s7;s8;;s11;s11;s4s10;s9s14;s3;s15;s8;s17;s17;;s16;s21;s22;s23;s24s25;s5s17;s6;s12s16;s13s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;-3.3016,-1.2575,0;-2.3609,-1.6115,0;-3.4619,-.2705,0;3.0202,-.024,0;3.5288,.8513,0;-1.75,.0122,0;3.0288,1.7326,0;5.0292,-1.771,0;2.7303,3.4569,0;4.6764,2.3224,0;-.5188,6.649,0;-1.4308,1.7328,0;-.7012,5.6657,0;-1.2484,2.716,0;-.8836,4.6825,0;-1.066,3.6993,0;2.0203,1.7335,0;2.0022,-1.7495,0;-1.5804,-.9784,0;-2.6907,.3661,0;.2628,1.3007,0;.2453,-1.3051,0;5.5414,-.0294,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-3.8016,-1.2512,0;-3.3942,-1.7489,0;-2.6164,-2.0413,0;-1.9826,-1.9385,0;-3.7076,.165,0;-3.9337,-.436,0;2.7731,.4107,0;3.7786,.4182,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-1.0105,6.7401,0;-.0272,6.5578,0;-.4276,7.1406,0;-1.9224,1.824,0;-.9392,1.6416,0;-.2096,5.5745,0;-1.1928,5.7569,0;-1.74,2.8072,0;-.7568,2.6249,0;-.392,4.5913,0;-1.3752,4.7737,0;-1.5576,3.7905,0;-.5744,3.6081,0;1.7504,-2.1815,0;
Duplicates	CHEMBL108392
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108392.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108392.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108392.sdf