CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100850 (892)

Formula C₄₁H₄₄O₆S

MW 664.85

InChIKey KLZOYEDABXUQNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.1

logP 8.4487

PSA 99.52

MR 190.073

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.65111

PM7_Total_Energy_ev -7575.54358

PM7_Electronic_Energy_ev -91993.294

PM7_Dipole_Debye 3.89862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 595.72

PM7_COSMO_Volue_cubic_ang 819.72

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.453278739184178

OPENEYE_Name (1~{S},2~{S},9~{R},10~{R})-2-benzyloxy-9-(2-benzyloxyethoxy)-1-hydroxy-4-methoxy-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(cccc3OC)C(C(C4=C(C(=O)CC2(C4(C)C)O)C)Sc5ccccc5)OCCOCc6ccccc6

Canonical_SMILES COc1cccc2c1[C@H](OCc1ccccc1)[C@]1(O)CC(=O)C(=C([C@H]([C@@H]2OCCOCc2ccccc2)Sc2ccccc2)C1(C)C)C

InChI 1/C41H44O6S/c1-28-33(42)25-41(43)39(47-27-30-17-10-6-11-18-30)35-32(21-14-22-34(35)44-4)37(46-24-23-45-26-29-15-8-5-9-16-29)38(36(28)40(41,2)3)48-31-19-12-7-13-20-31/h5-22,37-39,43H,23-27H2,1-4H3

InChI_3D 1S/C41H44O6S/c1-28-33(42)25-41(43)39(47-27-30-17-10-6-11-18-30)35-32(21-14-22-34(35)44-4)37(46-24-23-45-26-29-15-8-5-9-16-29)38(36(28)40(41,2)3)48-31-19-12-7-13-20-31/h5-22,37-39,43H,23-27H2,1-4H3/t37-,38-,39+,41-/m1/s1

AuxInfo 1/0/N:34,35,36,37,2,1,3,6,7,4,5,8,9,10,14,15,12,13,17,18,11,16,41,40,28,39,38,25,22,21,24,19,27,23,20,26,29,31,30,32,33,42,43,44,47,46,45,48/E:(2,3)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s40;d27;s33;s23s37;s30s38;s29s40;s39s41;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;s37;s38;s38;s39;s39;s40;s40;s41;s41;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;-1.1319,-2.8696,0;-4.7995,-2.9064,0;-1.5732,7.3331,0;-1.8732,4.3481,0;-1.7732,5.3431,0;-6.624,.6183,0;-4.2653,-1.264,0;-1.7662,-2.0966,0;-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;-.7454,-2.5525,0;-1.5185,-3.1868,0;-.8148,-3.2562,0;-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;-3.9018,-1.6073,0;

Duplicates CHEMBL100850

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100850.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100850.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100850.sdf

Formula	C₄₁H₄₄O₆S
MW	664.85
InChIKey	KLZOYEDABXUQNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.1
logP	8.4487
PSA	99.52
MR	190.073
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.65111
PM7_Total_Energy_ev	-7575.54358
PM7_Electronic_Energy_ev	-91993.294
PM7_Dipole_Debye	3.89862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	595.72
PM7_COSMO_Volue_cubic_ang	819.72
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.453278739184178
OPENEYE_Name	(1~{S},2~{S},9~{R},10~{R})-2-benzyloxy-9-(2-benzyloxyethoxy)-1-hydroxy-4-methoxy-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(cccc3OC)C(C(C4=C(C(=O)CC2(C4(C)C)O)C)Sc5ccccc5)OCCOCc6ccccc6
Canonical_SMILES	COc1cccc2c1[C@H](OCc1ccccc1)[C@]1(O)CC(=O)C(=C([C@H]([C@@H]2OCCOCc2ccccc2)Sc2ccccc2)C1(C)C)C
InChI	1/C41H44O6S/c1-28-33(42)25-41(43)39(47-27-30-17-10-6-11-18-30)35-32(21-14-22-34(35)44-4)37(46-24-23-45-26-29-15-8-5-9-16-29)38(36(28)40(41,2)3)48-31-19-12-7-13-20-31/h5-22,37-39,43H,23-27H2,1-4H3
InChI_3D	1S/C41H44O6S/c1-28-33(42)25-41(43)39(47-27-30-17-10-6-11-18-30)35-32(21-14-22-34(35)44-4)37(46-24-23-45-26-29-15-8-5-9-16-29)38(36(28)40(41,2)3)48-31-19-12-7-13-20-31/h5-22,37-39,43H,23-27H2,1-4H3/t37-,38-,39+,41-/m1/s1
AuxInfo	1/0/N:34,35,36,37,2,1,3,6,7,4,5,8,9,10,14,15,12,13,17,18,11,16,41,40,28,39,38,25,22,21,24,19,27,23,20,26,29,31,30,32,33,42,43,44,47,46,45,48/E:(2,3)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s40;d27;s33;s23s37;s30s38;s29s40;s39s41;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;s37;s38;s38;s39;s39;s40;s40;s41;s41;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;-1.1319,-2.8696,0;-4.7995,-2.9064,0;-1.5732,7.3331,0;-1.8732,4.3481,0;-1.7732,5.3431,0;-6.624,.6183,0;-4.2653,-1.264,0;-1.7662,-2.0966,0;-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;-.7454,-2.5525,0;-1.5185,-3.1868,0;-.8148,-3.2562,0;-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;-3.9018,-1.6073,0;
Duplicates	CHEMBL100850
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100850.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100850.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100850.sdf