CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111439_s0 (12464)

Formula C₃₃H₄₈O₁₂

MW 636.73

InChIKey BFUDPJYARCDXIH-NXKLXTEVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 95

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.1

logP 3.6458

PSA 197.12

MR 163.37

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.78303

PM7_Total_Energy_ev -8241.39729

PM7_Electronic_Energy_ev -96494.10034

PM7_Dipole_Debye 5.15776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 538.34

PM7_COSMO_Volue_cubic_ang 814.5

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 2.6065425630665064

OPENEYE_Name (1~{S},3~{S},4~{S},5~{S},6~{R},7~{R})-6-[(4~{R},6~{S})-4,6-dimethyloctanoyl]oxy-1-[(3~{S},5~{R})-3,5-dimethyl-6-phenyl-hexyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

SMILES c1ccc(cc1)CC(C)CC(C)CCC23C(C(C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)CCC(C)CC(C)CC)O

Canonical_SMILES CC[C@@H](C[C@@H](CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(O[C@]1(C(=O)O)[C@](O)(C(=O)O)[C@H](O2)C(=O)O)CC[C@@H](C[C@H](Cc1ccccc1)C)C)C)C

InChI 1/C33H48O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-11,19-22,25-27,35,42H,6,12-18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/f/h36,38,40H

InChI_3D 1S/C33H48O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-11,19-22,25-27,35,42H,6,12-18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/t19-,20+,21-,22+,25+,26+,27+,31-,32+,33+/m0/s1

AuxInfo 1/1/N:17,19,20,21,18,25,1,2,3,4,5,26,23,27,24,29,28,22,31,32,33,30,6,10,13,12,11,7,9,8,16,15,14,37,43,34,40,36,42,35,41,44,45,38,39/E:(8,9)(10,11)(36,37)(38,39)(40,41)/F:17,19,20,21,18,25,1,2,3,4,5,26,23,27,24,29,28,22,31,32,33,30,6,10,13,12,11,7,9,8,16,15,14,37,43,40,34,42,36,41,35,44,45,38,39/E:(8,9)(10,11)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s12;s8s12;s9s11s14;s13;;;;;;s6;s10;s16;s17;s23;s24;;;s18s22s28;s19s25s29;s20s26s29;s21s27s28;d7;d8;d9;d10;s11s16;s14s16;s7;s8;s9;s13;s15;s10s12;s1;s2;s3;s4;s5;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s40;s41;s42;s43;s44;/rC:-3.3098,-10.4582,0;-2.3653,-10.1296,0;-4.0704,-9.8089,0;-2.1795,-9.1418,0;-3.8846,-8.821,0;-2.9382,-8.4824,0;.7654,-.6435,0;-1.8237,2.5925,0;-.6727,1.8566,0;-4.0423,1.1926,0;;-2.4504,.51,0;-2.4554,-.4956,0;-1.5056,.8716,0;-.5,.8716,0;-1.5056,-.866,0;-7.4942,4.8098,0;-1.5857,-6.7018,0;-8.2507,2.7055,0;-8.0142,.7196,0;-3.1816,-4.3665,0;-2.7533,-7.4997,0;-5.0353,1.0743,0;-1.8291,-2.5858,0;-7.376,3.8168,0;-6.0283,.9561,0;-2.0139,-3.5686,0;-2.3836,-5.5341,0;-7.1395,1.8308,0;-2.5685,-6.5169,0;-7.2577,2.8238,0;-7.0212,.8378,0;-2.1988,-4.5514,0;1.7055,-.3024,0;-1.0629,3.2415,0;-1.6121,2.1995,0;-3.6482,2.1116,0;-.5,-.866,0;-.9053,-.0567,0;.5909,-1.6281,0;-2.7661,2.9267,0;.0939,2.4986,0;-2.7024,-1.4646,0;1.1456,1.4671,0;-3.4434,.3917,0;-3.4022,-10.9496,0;-1.9864,-10.4559,0;-4.5419,-9.9753,0;-1.7072,-8.9775,0;-4.2649,-8.4964,0;.3836,.3207,0;-2.5702,.9954,0;-2.9514,-.4321,0;-6.9977,4.8689,0;-7.9907,4.7506,0;-7.5534,5.3063,0;-1.4933,-6.2104,0;-1.6781,-7.1931,0;-1.0943,-6.7942,0;-8.1916,2.209,0;-8.3098,3.202,0;-8.7472,2.6464,0;-7.9551,.2231,0;-8.0733,1.2161,0;-8.5107,.6604,0;-3.274,-4.8579,0;-3.0891,-3.8751,0;-3.6729,-4.2741,0;-2.2619,-7.5921,0;-3.2447,-7.4073,0;-5.0944,1.5708,0;-4.9761,.5778,0;-1.3377,-2.6783,0;-2.3205,-2.4934,0;-6.8795,3.8759,0;-7.8725,3.7577,0;-6.0874,1.4526,0;-5.9691,.4596,0;-1.5226,-3.661,0;-2.5053,-3.4762,0;-2.875,-5.4417,0;-1.8923,-5.6266,0;-6.643,1.8899,0;-7.636,1.7717,0;-3.0599,-6.4245,0;-6.7612,2.8829,0;-6.9621,.3413,0;-1.7074,-4.6438,0;.9736,-1.9499,0;-2.857,3.4184,0;.0075,2.9911,0;-3.1837,-1.5999,0;1.2333,1.9593,0;

Duplicates CHEMBL111439_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111439_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111439_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111439_s0.sdf

Formula	C₃₃H₄₈O₁₂
MW	636.73
InChIKey	BFUDPJYARCDXIH-NXKLXTEVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	95
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.1
logP	3.6458
PSA	197.12
MR	163.37
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.78303
PM7_Total_Energy_ev	-8241.39729
PM7_Electronic_Energy_ev	-96494.10034
PM7_Dipole_Debye	5.15776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	538.34
PM7_COSMO_Volue_cubic_ang	814.5
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	2.6065425630665064
OPENEYE_Name	(1~{S},3~{S},4~{S},5~{S},6~{R},7~{R})-6-[(4~{R},6~{S})-4,6-dimethyloctanoyl]oxy-1-[(3~{S},5~{R})-3,5-dimethyl-6-phenyl-hexyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILES	c1ccc(cc1)CC(C)CC(C)CCC23C(C(C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)CCC(C)CC(C)CC)O
Canonical_SMILES	CC[C@@H](C[C@@H](CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(O[C@]1(C(=O)O)[C@](O)(C(=O)O)[C@H](O2)C(=O)O)CC[C@@H](C[C@H](Cc1ccccc1)C)C)C)C
InChI	1/C33H48O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-11,19-22,25-27,35,42H,6,12-18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/f/h36,38,40H
InChI_3D	1S/C33H48O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-11,19-22,25-27,35,42H,6,12-18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/t19-,20+,21-,22+,25+,26+,27+,31-,32+,33+/m0/s1
AuxInfo	1/1/N:17,19,20,21,18,25,1,2,3,4,5,26,23,27,24,29,28,22,31,32,33,30,6,10,13,12,11,7,9,8,16,15,14,37,43,34,40,36,42,35,41,44,45,38,39/E:(8,9)(10,11)(36,37)(38,39)(40,41)/F:17,19,20,21,18,25,1,2,3,4,5,26,23,27,24,29,28,22,31,32,33,30,6,10,13,12,11,7,9,8,16,15,14,37,43,40,34,42,36,41,35,44,45,38,39/E:(8,9)(10,11)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s12;s8s12;s9s11s14;s13;;;;;;s6;s10;s16;s17;s23;s24;;;s18s22s28;s19s25s29;s20s26s29;s21s27s28;d7;d8;d9;d10;s11s16;s14s16;s7;s8;s9;s13;s15;s10s12;s1;s2;s3;s4;s5;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s40;s41;s42;s43;s44;/rC:-3.3098,-10.4582,0;-2.3653,-10.1296,0;-4.0704,-9.8089,0;-2.1795,-9.1418,0;-3.8846,-8.821,0;-2.9382,-8.4824,0;.7654,-.6435,0;-1.8237,2.5925,0;-.6727,1.8566,0;-4.0423,1.1926,0;;-2.4504,.51,0;-2.4554,-.4956,0;-1.5056,.8716,0;-.5,.8716,0;-1.5056,-.866,0;-7.4942,4.8098,0;-1.5857,-6.7018,0;-8.2507,2.7055,0;-8.0142,.7196,0;-3.1816,-4.3665,0;-2.7533,-7.4997,0;-5.0353,1.0743,0;-1.8291,-2.5858,0;-7.376,3.8168,0;-6.0283,.9561,0;-2.0139,-3.5686,0;-2.3836,-5.5341,0;-7.1395,1.8308,0;-2.5685,-6.5169,0;-7.2577,2.8238,0;-7.0212,.8378,0;-2.1988,-4.5514,0;1.7055,-.3024,0;-1.0629,3.2415,0;-1.6121,2.1995,0;-3.6482,2.1116,0;-.5,-.866,0;-.9053,-.0567,0;.5909,-1.6281,0;-2.7661,2.9267,0;.0939,2.4986,0;-2.7024,-1.4646,0;1.1456,1.4671,0;-3.4434,.3917,0;-3.4022,-10.9496,0;-1.9864,-10.4559,0;-4.5419,-9.9753,0;-1.7072,-8.9775,0;-4.2649,-8.4964,0;.3836,.3207,0;-2.5702,.9954,0;-2.9514,-.4321,0;-6.9977,4.8689,0;-7.9907,4.7506,0;-7.5534,5.3063,0;-1.4933,-6.2104,0;-1.6781,-7.1931,0;-1.0943,-6.7942,0;-8.1916,2.209,0;-8.3098,3.202,0;-8.7472,2.6464,0;-7.9551,.2231,0;-8.0733,1.2161,0;-8.5107,.6604,0;-3.274,-4.8579,0;-3.0891,-3.8751,0;-3.6729,-4.2741,0;-2.2619,-7.5921,0;-3.2447,-7.4073,0;-5.0944,1.5708,0;-4.9761,.5778,0;-1.3377,-2.6783,0;-2.3205,-2.4934,0;-6.8795,3.8759,0;-7.8725,3.7577,0;-6.0874,1.4526,0;-5.9691,.4596,0;-1.5226,-3.661,0;-2.5053,-3.4762,0;-2.875,-5.4417,0;-1.8923,-5.6266,0;-6.643,1.8899,0;-7.636,1.7717,0;-3.0599,-6.4245,0;-6.7612,2.8829,0;-6.9621,.3413,0;-1.7074,-4.6438,0;.9736,-1.9499,0;-2.857,3.4184,0;.0075,2.9911,0;-3.1837,-1.5999,0;1.2333,1.9593,0;
Duplicates	CHEMBL111439_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111439_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111439_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111439_s0.sdf