CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102038 (2201)

Formula C₄₀H₄₂O₆S

MW 650.83

InChIKey KTYQYPRUQKUZNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.36

logP 8.1457

PSA 110.52

MR 185.604

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.83643

PM7_Total_Energy_ev -7426.09131

PM7_Electronic_Energy_ev -88095.96249

PM7_Dipole_Debye 4.92287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 585.28

PM7_COSMO_Volue_cubic_ang 796.09

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.487913043478261

OPENEYE_Name (1~{S},2~{S},9~{R},10~{R})-2-benzyloxy-9-(2-benzyloxyethoxy)-1,4-dihydroxy-12,15,15-trimethyl-10-phenylsulfanyl-tricyclo[9.3.1.0^{3,8}]pentadeca-3(8),4,6,11-tetraen-13-one

SMILES c1ccc(cc1)COC2c3c(cccc3O)C(C(C4=C(C(=O)CC2(C4(C)C)O)C)Sc5ccccc5)OCCOCc6ccccc6

Canonical_SMILES Oc1cccc2c1[C@H](OCc1ccccc1)[C@]1(O)CC(=O)C(=C([C@H]([C@@H]2OCCOCc2ccccc2)Sc2ccccc2)C1(C)C)C

InChI 1/C40H42O6S/c1-27-33(42)24-40(43)38(46-26-29-16-9-5-10-17-29)34-31(20-13-21-32(34)41)36(45-23-22-44-25-28-14-7-4-8-15-28)37(35(27)39(40,2)3)47-30-18-11-6-12-19-30/h4-21,36-38,41,43H,22-26H2,1-3H3

InChI_3D 1S/C40H42O6S/c1-27-33(42)24-40(43)38(46-26-29-16-9-5-10-17-29)34-31(20-13-21-32(34)41)36(45-23-22-44-25-28-14-7-4-8-15-28)37(35(27)39(40,2)3)47-30-18-11-6-12-19-30/h4-21,36-38,41,43H,22-26H2,1-3H3/t36-,37-,38+,40-/m1/s1

AuxInfo 1/0/N:34,35,36,2,1,3,6,7,4,5,8,9,10,14,15,12,13,17,18,11,16,40,39,28,38,37,25,22,21,24,19,23,27,20,26,29,31,30,32,33,42,41,43,46,45,44,47/E:(2,3)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s10;s8;d9;s11;d19;d12s13;d14s15;d16s20;d17s18;;d25;s25;s27;s19;s20;s26s29;s26;s28s30s32;s25;s32;s32;s21;s22;;s39;d27;s23;s33;s30s37;s29s39;s38s40;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s42;s43;/rC:-6.7194,-5.2251,0;-1.2722,10.3284,0;-6.7472,2.1762,0;-7.0703,-4.2887,0;-5.7339,-5.3952,0;-.4588,9.7466,0;-2.1851,9.9201,0;-6.0954,1.4178,0;-6.4218,3.1218,0;;-.6716,.8195,0;-6.4292,-3.5145,0;-5.0928,-4.621,0;-.5593,8.7465,0;-2.2856,8.92,0;-.3711,-.9901,0;-5.1082,1.6069,0;-5.4346,3.3109,0;-1.7109,.6414,0;-2.082,-.3487,0;-5.4372,-3.6767,0;-1.4732,8.3281,0;-1.4139,-1.1607,0;-4.7727,2.5545,0;-5.0927,1.5358,0;-4.0305,1.5378,0;-5.624,.6197,0;-5.0927,-.2907,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.1366,1.9861,0;-3.5101,.6197,0;-4.0342,-.2911,0;-5.5927,2.4018,0;-2.741,1.2588,0;-2.7451,-.0244,0;-4.7995,-2.9064,0;-1.5732,7.3331,0;-1.8732,4.3481,0;-1.7732,5.3431,0;-6.624,.6183,0;-1.7662,-2.0966,0;-4.2653,-1.264,0;-4.1617,-2.1362,0;-1.9732,3.3531,0;-1.6732,6.3381,0;-3.7906,2.7426,0;-7.0383,-5.6103,0;-1.2222,10.8259,0;-7.2383,2.0822,0;-7.5633,-4.2058,0;-5.5605,-5.8642,0;-.0033,9.9528,0;-2.5905,10.2128,0;-6.2602,.9457,0;-6.7494,3.4996,0;.4933,.0816,0;-.4967,1.2879,0;-6.6046,-3.0463,0;-4.6001,-4.706,0;-.1526,8.4556,0;-2.7421,8.7159,0;-.0539,-1.3766,0;-4.7823,1.2277,0;-5.2719,3.7837,0;-5.0052,-.783,0;-5.562,-.4631,0;-1.6547,1.6923,0;-2.7416,-1.1852,0;-2.8502,2.3959,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-2.4214,.8742,0;-3.0605,1.6434,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-5.1846,-2.5876,0;-4.4143,-3.2253,0;-1.0757,7.2831,0;-2.0707,7.3831,0;-1.3757,4.2981,0;-2.3707,4.3981,0;-2.2707,5.3931,0;-1.2757,5.2931,0;-1.4491,-2.4831,0;-3.9018,-1.6073,0;

Duplicates CHEMBL102038

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102038.sdf

Formula	C₄₀H₄₂O₆S
MW	650.83
InChIKey	KTYQYPRUQKUZNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.36
logP	8.1457
PSA	110.52
MR	185.604
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.83643
PM7_Total_Energy_ev	-7426.09131
PM7_Electronic_Energy_ev	-88095.96249
PM7_Dipole_Debye	4.92287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	585.28
PM7_COSMO_Volue_cubic_ang	796.09
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.487913043478261
OPENEYE_Name	(1~{S},2~{S},9~{R},10~{R})-2-benzyloxy-9-(2-benzyloxyethoxy)-1,4-dihydroxy-12,15,15-trimethyl-10-phenylsulfanyl-tricyclo[9.3.1.0^{3,8}]pentadeca-3(8),4,6,11-tetraen-13-one
SMILES	c1ccc(cc1)COC2c3c(cccc3O)C(C(C4=C(C(=O)CC2(C4(C)C)O)C)Sc5ccccc5)OCCOCc6ccccc6
Canonical_SMILES	Oc1cccc2c1[C@H](OCc1ccccc1)[C@]1(O)CC(=O)C(=C([C@H]([C@@H]2OCCOCc2ccccc2)Sc2ccccc2)C1(C)C)C
InChI	1/C40H42O6S/c1-27-33(42)24-40(43)38(46-26-29-16-9-5-10-17-29)34-31(20-13-21-32(34)41)36(45-23-22-44-25-28-14-7-4-8-15-28)37(35(27)39(40,2)3)47-30-18-11-6-12-19-30/h4-21,36-38,41,43H,22-26H2,1-3H3
InChI_3D	1S/C40H42O6S/c1-27-33(42)24-40(43)38(46-26-29-16-9-5-10-17-29)34-31(20-13-21-32(34)41)36(45-23-22-44-25-28-14-7-4-8-15-28)37(35(27)39(40,2)3)47-30-18-11-6-12-19-30/h4-21,36-38,41,43H,22-26H2,1-3H3/t36-,37-,38+,40-/m1/s1
AuxInfo	1/0/N:34,35,36,2,1,3,6,7,4,5,8,9,10,14,15,12,13,17,18,11,16,40,39,28,38,37,25,22,21,24,19,23,27,20,26,29,31,30,32,33,42,41,43,46,45,44,47/E:(2,3)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s10;s8;d9;s11;d19;d12s13;d14s15;d16s20;d17s18;;d25;s25;s27;s19;s20;s26s29;s26;s28s30s32;s25;s32;s32;s21;s22;;s39;d27;s23;s33;s30s37;s29s39;s38s40;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s42;s43;/rC:-6.7194,-5.2251,0;-1.2722,10.3284,0;-6.7472,2.1762,0;-7.0703,-4.2887,0;-5.7339,-5.3952,0;-.4588,9.7466,0;-2.1851,9.9201,0;-6.0954,1.4178,0;-6.4218,3.1218,0;;-.6716,.8195,0;-6.4292,-3.5145,0;-5.0928,-4.621,0;-.5593,8.7465,0;-2.2856,8.92,0;-.3711,-.9901,0;-5.1082,1.6069,0;-5.4346,3.3109,0;-1.7109,.6414,0;-2.082,-.3487,0;-5.4372,-3.6767,0;-1.4732,8.3281,0;-1.4139,-1.1607,0;-4.7727,2.5545,0;-5.0927,1.5358,0;-4.0305,1.5378,0;-5.624,.6197,0;-5.0927,-.2907,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.1366,1.9861,0;-3.5101,.6197,0;-4.0342,-.2911,0;-5.5927,2.4018,0;-2.741,1.2588,0;-2.7451,-.0244,0;-4.7995,-2.9064,0;-1.5732,7.3331,0;-1.8732,4.3481,0;-1.7732,5.3431,0;-6.624,.6183,0;-1.7662,-2.0966,0;-4.2653,-1.264,0;-4.1617,-2.1362,0;-1.9732,3.3531,0;-1.6732,6.3381,0;-3.7906,2.7426,0;-7.0383,-5.6103,0;-1.2222,10.8259,0;-7.2383,2.0822,0;-7.5633,-4.2058,0;-5.5605,-5.8642,0;-.0033,9.9528,0;-2.5905,10.2128,0;-6.2602,.9457,0;-6.7494,3.4996,0;.4933,.0816,0;-.4967,1.2879,0;-6.6046,-3.0463,0;-4.6001,-4.706,0;-.1526,8.4556,0;-2.7421,8.7159,0;-.0539,-1.3766,0;-4.7823,1.2277,0;-5.2719,3.7837,0;-5.0052,-.783,0;-5.562,-.4631,0;-1.6547,1.6923,0;-2.7416,-1.1852,0;-2.8502,2.3959,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-2.4214,.8742,0;-3.0605,1.6434,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-5.1846,-2.5876,0;-4.4143,-3.2253,0;-1.0757,7.2831,0;-2.0707,7.3831,0;-1.3757,4.2981,0;-2.3707,4.3981,0;-2.2707,5.3931,0;-1.2757,5.2931,0;-1.4491,-2.4831,0;-3.9018,-1.6073,0;
Duplicates	CHEMBL102038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102038.sdf