CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100299 (322)

Formula C₃₅H₄₄O₁₂

MW 656.73

InChIKey MWTUXPWEMGTIAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 94

Rotat_Bonds 24

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.9

logP 4.4975

PSA 164.12

MR 168.782

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.70434

PM7_Total_Energy_ev -8436.57348

PM7_Electronic_Energy_ev -92219.49938

PM7_Dipole_Debye 4.62674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 623.75

PM7_COSMO_Volue_cubic_ang 814.03

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.8458662938926875

OPENEYE_Name [(1~{R})-4-[11-[(1~{R})-1-(acetoxymethyl)-1-(hydroxymethyl)-3-oxo-isobenzofuran-4-yl]oxyundecoxy]-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl acetate

SMILES c1cc2c(c(c1)OCCCCCCCCCCCOc3cccc4c3C(=O)OC4(CO)COC(=O)C)C(=O)OC2(CO)COC(=O)C

Canonical_SMILES OC[C@]1(COC(=O)C)OC(=O)c2c1cccc2OCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C

InChI 1/C35H44O12/c1-24(38)44-22-34(20-36)26-14-12-16-28(30(26)32(40)46-34)42-18-10-8-6-4-3-5-7-9-11-19-43-29-17-13-15-27-31(29)33(41)47-35(27,21-37)23-45-25(2)39/h12-17,36-37H,3-11,18-23H2,1-2H3

InChI_3D 1S/C35H44O12/c1-24(38)44-22-34(20-36)26-14-12-16-28(30(26)32(40)46-34)42-18-10-8-6-4-3-5-7-9-11-19-43-29-17-13-15-27-31(29)33(41)47-35(27,21-37)23-45-25(2)39/h12-17,36-37H,3-11,18-23H2,1-2H3/t34-,35-/m1/s1

AuxInfo 1/0/N:19,20,25,26,27,28,29,30,31,32,33,1,2,3,4,5,6,34,35,21,22,23,24,15,16,9,10,11,12,7,8,13,14,17,18,42,43,38,39,36,37,44,45,46,47,40,41/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7;s8;;;s9;s10;s15;s16;s17;s18;s17;s18;;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;d13;d14;d15;d16;s13s17;s14s18;s21;s22;s11s34;s12s35;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s42;s43;/rC:;12.1229,-12.5133,0;.868,.5079,0;11.2549,-13.0212,0;0,-1.0058,0;12.1229,-11.5075,0;1.736,-1.0071,0;10.3869,-11.5062,0;1.736,0,0;10.3869,-12.5133,0;.868,-1.5037,0;11.2549,-11.0096,0;2.6938,-1.3184,0;9.4291,-11.1949,0;5.2919,.811,0;7.6971,-14.8243,0;2.6938,.311,0;9.4291,-12.8243,0;6.1579,1.3111,0;6.8311,-15.3243,0;1.9822,1.9098,0;10.1408,-14.423,0;3.5598,.811,0;8.5631,-13.3243,0;6.0615,-6.2566,0;5.1957,-5.7561,0;6.9272,-6.7571,0;4.33,-5.2557,0;7.793,-7.2576,0;3.4642,-4.7552,0;8.6587,-7.7581,0;2.5985,-4.2547,0;9.5244,-8.2586,0;1.7328,-3.7542,0;10.3902,-8.7591,0;3.0028,-2.2695,0;9.1202,-10.2438,0;5.2919,-.189,0;8.5632,-15.3243,0;3.2858,-.5036,0;8.8371,-12.0097,0;1.5755,2.8233,0;10.5475,-15.3366,0;.867,-3.2537,0;11.2559,-9.2596,0;4.4258,1.311,0;7.6971,-13.8243,0;-.4337,.2487,0;12.5567,-12.762,0;.868,1.0079,0;11.2549,-13.5212,0;-.4327,-1.2564,0;12.5556,-11.2569,0;5.9079,1.7441,0;6.4079,.8781,0;6.5909,1.5611,0;7.0811,-15.7573,0;6.5811,-14.8913,0;6.3981,-15.5743,0;1.5254,1.7064,0;2.4389,2.1131,0;10.5976,-14.2197,0;9.684,-14.6264,0;3.8098,.378,0;3.3098,1.244,0;8.8131,-13.7573,0;8.3131,-12.8913,0;6.3117,-5.8238,0;5.8112,-6.6895,0;4.9455,-6.189,0;5.446,-5.3233,0;7.1775,-6.3242,0;6.677,-7.19,0;4.0797,-5.6885,0;4.5802,-4.8228,0;8.0432,-6.8247,0;7.5427,-7.6905,0;3.214,-5.188,0;3.7145,-4.3223,0;8.9089,-7.3252,0;8.4085,-8.191,0;2.3483,-4.6875,0;2.8487,-3.8218,0;9.7747,-7.8257,0;9.2742,-8.6915,0;1.4825,-4.1871,0;1.983,-3.3213,0;10.6404,-8.3262,0;10.1399,-9.1919,0;1.0782,2.8757,0;11.0447,-15.3889,0;

Duplicates CHEMBL100299

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100299.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100299.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100299.sdf

Formula	C₃₅H₄₄O₁₂
MW	656.73
InChIKey	MWTUXPWEMGTIAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	94
Rotat_Bonds	24
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.9
logP	4.4975
PSA	164.12
MR	168.782
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.70434
PM7_Total_Energy_ev	-8436.57348
PM7_Electronic_Energy_ev	-92219.49938
PM7_Dipole_Debye	4.62674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	623.75
PM7_COSMO_Volue_cubic_ang	814.03
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.8458662938926875
OPENEYE_Name	[(1~{R})-4-[11-[(1~{R})-1-(acetoxymethyl)-1-(hydroxymethyl)-3-oxo-isobenzofuran-4-yl]oxyundecoxy]-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl acetate
SMILES	c1cc2c(c(c1)OCCCCCCCCCCCOc3cccc4c3C(=O)OC4(CO)COC(=O)C)C(=O)OC2(CO)COC(=O)C
Canonical_SMILES	OC[C@]1(COC(=O)C)OC(=O)c2c1cccc2OCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C
InChI	1/C35H44O12/c1-24(38)44-22-34(20-36)26-14-12-16-28(30(26)32(40)46-34)42-18-10-8-6-4-3-5-7-9-11-19-43-29-17-13-15-27-31(29)33(41)47-35(27,21-37)23-45-25(2)39/h12-17,36-37H,3-11,18-23H2,1-2H3
InChI_3D	1S/C35H44O12/c1-24(38)44-22-34(20-36)26-14-12-16-28(30(26)32(40)46-34)42-18-10-8-6-4-3-5-7-9-11-19-43-29-17-13-15-27-31(29)33(41)47-35(27,21-37)23-45-25(2)39/h12-17,36-37H,3-11,18-23H2,1-2H3/t34-,35-/m1/s1
AuxInfo	1/0/N:19,20,25,26,27,28,29,30,31,32,33,1,2,3,4,5,6,34,35,21,22,23,24,15,16,9,10,11,12,7,8,13,14,17,18,42,43,38,39,36,37,44,45,46,47,40,41/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7;s8;;;s9;s10;s15;s16;s17;s18;s17;s18;;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;d13;d14;d15;d16;s13s17;s14s18;s21;s22;s11s34;s12s35;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s42;s43;/rC:;12.1229,-12.5133,0;.868,.5079,0;11.2549,-13.0212,0;0,-1.0058,0;12.1229,-11.5075,0;1.736,-1.0071,0;10.3869,-11.5062,0;1.736,0,0;10.3869,-12.5133,0;.868,-1.5037,0;11.2549,-11.0096,0;2.6938,-1.3184,0;9.4291,-11.1949,0;5.2919,.811,0;7.6971,-14.8243,0;2.6938,.311,0;9.4291,-12.8243,0;6.1579,1.3111,0;6.8311,-15.3243,0;1.9822,1.9098,0;10.1408,-14.423,0;3.5598,.811,0;8.5631,-13.3243,0;6.0615,-6.2566,0;5.1957,-5.7561,0;6.9272,-6.7571,0;4.33,-5.2557,0;7.793,-7.2576,0;3.4642,-4.7552,0;8.6587,-7.7581,0;2.5985,-4.2547,0;9.5244,-8.2586,0;1.7328,-3.7542,0;10.3902,-8.7591,0;3.0028,-2.2695,0;9.1202,-10.2438,0;5.2919,-.189,0;8.5632,-15.3243,0;3.2858,-.5036,0;8.8371,-12.0097,0;1.5755,2.8233,0;10.5475,-15.3366,0;.867,-3.2537,0;11.2559,-9.2596,0;4.4258,1.311,0;7.6971,-13.8243,0;-.4337,.2487,0;12.5567,-12.762,0;.868,1.0079,0;11.2549,-13.5212,0;-.4327,-1.2564,0;12.5556,-11.2569,0;5.9079,1.7441,0;6.4079,.8781,0;6.5909,1.5611,0;7.0811,-15.7573,0;6.5811,-14.8913,0;6.3981,-15.5743,0;1.5254,1.7064,0;2.4389,2.1131,0;10.5976,-14.2197,0;9.684,-14.6264,0;3.8098,.378,0;3.3098,1.244,0;8.8131,-13.7573,0;8.3131,-12.8913,0;6.3117,-5.8238,0;5.8112,-6.6895,0;4.9455,-6.189,0;5.446,-5.3233,0;7.1775,-6.3242,0;6.677,-7.19,0;4.0797,-5.6885,0;4.5802,-4.8228,0;8.0432,-6.8247,0;7.5427,-7.6905,0;3.214,-5.188,0;3.7145,-4.3223,0;8.9089,-7.3252,0;8.4085,-8.191,0;2.3483,-4.6875,0;2.8487,-3.8218,0;9.7747,-7.8257,0;9.2742,-8.6915,0;1.4825,-4.1871,0;1.983,-3.3213,0;10.6404,-8.3262,0;10.1399,-9.1919,0;1.0782,2.8757,0;11.0447,-15.3889,0;
Duplicates	CHEMBL100299
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100299.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100299.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100299.sdf