CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101549 (1637)

Formula C₃₆H₄₆O₁₂

MW 670.75

InChIKey CJENTMXBINFNBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 25

Unbranched_Chain 14

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 3

XLogP3 0

XLogP 5.39

logP 4.8876

PSA 164.12

MR 173.589

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.76582

PM7_Total_Energy_ev -8586.67555

PM7_Electronic_Energy_ev -79804.08987

PM7_Dipole_Debye 5.34822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 708.95

PM7_COSMO_Volue_cubic_ang 832.11

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.919731626540721

OPENEYE_Name [(1~{R})-4-[12-[(1~{R})-1-(acetoxymethyl)-1-(hydroxymethyl)-3-oxo-isobenzofuran-4-yl]oxydodecoxy]-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl acetate

SMILES c1cc2c(c(c1)OCCCCCCCCCCCCOc3cccc4c3C(=O)OC4(CO)COC(=O)C)C(=O)OC2(CO)COC(=O)C

Canonical_SMILES OC[C@]1(COC(=O)C)OC(=O)c2c1cccc2OCCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C

InChI 1/C36H46O12/c1-25(39)45-23-35(21-37)27-15-13-17-29(31(27)33(41)47-35)43-19-11-9-7-5-3-4-6-8-10-12-20-44-30-18-14-16-28-32(30)34(42)48-36(28,22-38)24-46-26(2)40/h13-18,37-38H,3-12,19-24H2,1-2H3

InChI_3D 1S/C36H46O12/c1-25(39)45-23-35(21-37)27-15-13-17-29(31(27)33(41)47-35)43-19-11-9-7-5-3-4-6-8-10-12-20-44-30-18-14-16-28-32(30)34(42)48-36(28,22-38)24-46-26(2)40/h13-18,37-38H,3-12,19-24H2,1-2H3/t35-,36-/m1/s1

AuxInfo 1/0/N:19,20,25,26,27,28,29,30,31,32,33,34,1,2,3,4,5,6,35,36,21,22,23,24,15,16,9,10,11,12,7,8,13,14,17,18,43,44,39,40,37,38,45,46,47,48,41,42/E:(1,2)(3,4)(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)(47,48)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;d13;d14;d15;d16;s13s17;s14s18;s21;s22;s11s35;s12s36;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;s36;s36;s43;s44;/rC:;-9.5271,-11.501,0;.868,.5079,0;-10.3951,-12.0089,0;0,-1.0058,0;-9.5271,-10.4952,0;1.736,-1.0071,0;-11.2631,-10.4939,0;1.736,0,0;-11.2631,-11.501,0;.868,-1.5037,0;-10.3951,-9.9973,0;2.6938,-1.3184,0;-12.2209,-10.1826,0;5.2919,.811,0;-13.9529,-13.8121,0;2.6938,.311,0;-12.2209,-11.812,0;6.1579,1.3111,0;-14.819,-14.3121,0;1.9822,1.9098,0;-11.5093,-13.4108,0;3.5598,.811,0;-13.0869,-12.3121,0;-4.3304,-5.5008,0;-5.1967,-6.0003,0;-3.4641,-5.0013,0;-6.063,-6.4998,0;-2.5978,-4.5017,0;-6.9293,-6.9993,0;-1.7315,-4.0022,0;-7.7956,-7.4988,0;-.8652,-3.5027,0;-8.6619,-7.9983,0;.0011,-3.0032,0;-9.5283,-8.4978,0;3.0028,-2.2695,0;-12.5299,-9.2316,0;5.2919,-.189,0;-13.0869,-14.3121,0;3.2858,-.5036,0;-12.8129,-10.9974,0;1.5755,2.8233,0;-11.1026,-14.3244,0;.8674,-2.5037,0;-10.3946,-8.9973,0;4.4258,1.311,0;-13.953,-12.8121,0;-.4337,.2487,0;-9.0934,-11.7498,0;.868,1.0079,0;-10.3951,-12.5089,0;-.4327,-1.2564,0;-9.0945,-10.2446,0;5.9079,1.7441,0;6.4079,.8781,0;6.5909,1.5611,0;-14.5689,-14.7451,0;-15.069,-13.8791,0;-15.252,-14.5621,0;1.5254,1.7064,0;2.4389,2.1131,0;-11.0525,-13.2075,0;-11.9661,-13.6141,0;3.8098,.378,0;3.3098,1.244,0;-12.8369,-12.7451,0;-13.3369,-11.8791,0;-4.0807,-5.9339,0;-4.5802,-5.0676,0;-5.4465,-5.5671,0;-4.947,-6.4334,0;-3.2143,-5.4344,0;-3.7139,-4.5681,0;-6.3128,-6.0666,0;-5.8133,-6.9329,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;-7.1791,-6.5661,0;-6.6796,-7.4325,0;-1.4817,-4.4354,0;-1.9812,-3.5691,0;-8.0454,-7.0657,0;-7.5459,-7.932,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-8.9117,-7.5652,0;-8.4122,-8.4315,0;.2509,-3.4364,0;-.2486,-2.5701,0;-9.778,-8.0647,0;-9.2785,-8.931,0;1.0782,2.8757,0;-10.6054,-14.3767,0;

Duplicates CHEMBL101549

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101549.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101549.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101549.sdf

Formula	C₃₆H₄₆O₁₂
MW	670.75
InChIKey	CJENTMXBINFNBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	25
Unbranched_Chain	14
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	3
XLogP3	0
XLogP	5.39
logP	4.8876
PSA	164.12
MR	173.589
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.76582
PM7_Total_Energy_ev	-8586.67555
PM7_Electronic_Energy_ev	-79804.08987
PM7_Dipole_Debye	5.34822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	708.95
PM7_COSMO_Volue_cubic_ang	832.11
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.919731626540721
OPENEYE_Name	[(1~{R})-4-[12-[(1~{R})-1-(acetoxymethyl)-1-(hydroxymethyl)-3-oxo-isobenzofuran-4-yl]oxydodecoxy]-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl acetate
SMILES	c1cc2c(c(c1)OCCCCCCCCCCCCOc3cccc4c3C(=O)OC4(CO)COC(=O)C)C(=O)OC2(CO)COC(=O)C
Canonical_SMILES	OC[C@]1(COC(=O)C)OC(=O)c2c1cccc2OCCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C
InChI	1/C36H46O12/c1-25(39)45-23-35(21-37)27-15-13-17-29(31(27)33(41)47-35)43-19-11-9-7-5-3-4-6-8-10-12-20-44-30-18-14-16-28-32(30)34(42)48-36(28,22-38)24-46-26(2)40/h13-18,37-38H,3-12,19-24H2,1-2H3
InChI_3D	1S/C36H46O12/c1-25(39)45-23-35(21-37)27-15-13-17-29(31(27)33(41)47-35)43-19-11-9-7-5-3-4-6-8-10-12-20-44-30-18-14-16-28-32(30)34(42)48-36(28,22-38)24-46-26(2)40/h13-18,37-38H,3-12,19-24H2,1-2H3/t35-,36-/m1/s1
AuxInfo	1/0/N:19,20,25,26,27,28,29,30,31,32,33,34,1,2,3,4,5,6,35,36,21,22,23,24,15,16,9,10,11,12,7,8,13,14,17,18,43,44,39,40,37,38,45,46,47,48,41,42/E:(1,2)(3,4)(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)(47,48)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;d13;d14;d15;d16;s13s17;s14s18;s21;s22;s11s35;s12s36;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;s36;s36;s43;s44;/rC:;-9.5271,-11.501,0;.868,.5079,0;-10.3951,-12.0089,0;0,-1.0058,0;-9.5271,-10.4952,0;1.736,-1.0071,0;-11.2631,-10.4939,0;1.736,0,0;-11.2631,-11.501,0;.868,-1.5037,0;-10.3951,-9.9973,0;2.6938,-1.3184,0;-12.2209,-10.1826,0;5.2919,.811,0;-13.9529,-13.8121,0;2.6938,.311,0;-12.2209,-11.812,0;6.1579,1.3111,0;-14.819,-14.3121,0;1.9822,1.9098,0;-11.5093,-13.4108,0;3.5598,.811,0;-13.0869,-12.3121,0;-4.3304,-5.5008,0;-5.1967,-6.0003,0;-3.4641,-5.0013,0;-6.063,-6.4998,0;-2.5978,-4.5017,0;-6.9293,-6.9993,0;-1.7315,-4.0022,0;-7.7956,-7.4988,0;-.8652,-3.5027,0;-8.6619,-7.9983,0;.0011,-3.0032,0;-9.5283,-8.4978,0;3.0028,-2.2695,0;-12.5299,-9.2316,0;5.2919,-.189,0;-13.0869,-14.3121,0;3.2858,-.5036,0;-12.8129,-10.9974,0;1.5755,2.8233,0;-11.1026,-14.3244,0;.8674,-2.5037,0;-10.3946,-8.9973,0;4.4258,1.311,0;-13.953,-12.8121,0;-.4337,.2487,0;-9.0934,-11.7498,0;.868,1.0079,0;-10.3951,-12.5089,0;-.4327,-1.2564,0;-9.0945,-10.2446,0;5.9079,1.7441,0;6.4079,.8781,0;6.5909,1.5611,0;-14.5689,-14.7451,0;-15.069,-13.8791,0;-15.252,-14.5621,0;1.5254,1.7064,0;2.4389,2.1131,0;-11.0525,-13.2075,0;-11.9661,-13.6141,0;3.8098,.378,0;3.3098,1.244,0;-12.8369,-12.7451,0;-13.3369,-11.8791,0;-4.0807,-5.9339,0;-4.5802,-5.0676,0;-5.4465,-5.5671,0;-4.947,-6.4334,0;-3.2143,-5.4344,0;-3.7139,-4.5681,0;-6.3128,-6.0666,0;-5.8133,-6.9329,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;-7.1791,-6.5661,0;-6.6796,-7.4325,0;-1.4817,-4.4354,0;-1.9812,-3.5691,0;-8.0454,-7.0657,0;-7.5459,-7.932,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-8.9117,-7.5652,0;-8.4122,-8.4315,0;.2509,-3.4364,0;-.2486,-2.5701,0;-9.778,-8.0647,0;-9.2785,-8.931,0;1.0782,2.8757,0;-10.6054,-14.3767,0;
Duplicates	CHEMBL101549
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101549.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101549.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101549.sdf