CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189657 (2531754)

Formula C₃₀H₅₆O₁₂

MW 608.77

InChIKey ANSMZMGEGWAHHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 28

Unbranched_Chain 17

Chiral_Centers 10

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.32

logP 1.6792

PSA 184.6

MR 154.692

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -589.76418

PM7_Total_Energy_ev -7986.19269

PM7_Electronic_Energy_ev -81624.17292

PM7_Dipole_Debye 3.2533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.419

PM7_LUMO_Energy_ev 0.638

PM7_COSMO_Area_square_ang 643.68

PM7_COSMO_Volue_cubic_ang 790.38

PM7_Electron_Affinity_ev -0.638

PM7_Ionization_Energy_ev 10.419

PM7_Energy_Gap_ev 11.057

PM7_Global_Hardness_ev 5.5285

PM7_Global_Softness_ev 0.18088088993397847

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -1.382125

PM7_Electrophilicity_ev 2.163063240481143

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-hexadecoxy-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate

SMILES C(=O)(C)OCC1C(C(C(C(O1)OCCCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C30H56O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38-30-28(26(36)24(34)22(41-30)19-39-20(2)32)42-29-27(37)25(35)23(33)21(18-31)40-29/h21-31,33-37H,3-19H2,1-2H3

InChI_3D 1S/C30H56O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38-30-28(26(36)24(34)22(41-30)19-39-20(2)32)42-29-27(37)25(35)23(33)21(18-31)40-29/h21-31,33-37H,3-19H2,1-2H3/t21-,22-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s1

AuxInfo 1/0/N:13,12,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,14,15,1,8,9,4,5,2,3,6,7,10,11,39,31,36,37,34,35,38,42,40,32,33,41/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s1;;s8;s9;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s14;s1s15;s7s10;s11s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;s37;s38;s39;/rC:6.9099,5.3697,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;7.8949,5.197,0;13.5245,-9.5199,0;-1.4725,3.1448,0;5.2829,4.7757,0;12.887,-8.7494,0;12.2496,-7.979,0;11.6121,-7.2085,0;10.9746,-6.438,0;10.3371,-5.6676,0;9.6996,-4.8971,0;9.0621,-4.1267,0;8.4246,-3.3562,0;7.7871,-2.5857,0;7.1497,-1.8153,0;6.5122,-1.0448,0;5.8747,-.2744,0;5.2372,.4961,0;4.5997,1.2666,0;3.9622,2.037,0;6.567,6.309,0;0,2.0104,0;3.5622,4.0728,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;-1.8182,4.0831,0;6.2679,4.603,0;1.2132,2.441,0;3.3247,2.8075,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;3.7307,5.5476,0;1.3597,1.4149,0;2.364,3.1965,0;7.9813,5.6895,0;7.8086,4.7045,0;8.3874,5.1106,0;13.1393,-9.8386,0;13.9098,-9.2011,0;13.8433,-9.9051,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3693,5.2682,0;5.1966,4.2832,0;13.2723,-8.4307,0;12.5018,-9.0682,0;12.6348,-7.6602,0;11.8643,-8.2977,0;11.9973,-6.8898,0;11.2268,-7.5272,0;11.3598,-6.1193,0;10.5894,-6.7568,0;10.7223,-5.3488,0;9.9519,-5.9863,0;10.0848,-4.5784,0;9.3144,-5.2159,0;8.6769,-4.4454,0;9.4473,-3.8079,0;8.0394,-3.6749,0;8.8099,-3.0375,0;7.4019,-2.9045,0;8.1724,-2.267,0;6.7644,-2.134,0;7.5349,-1.4965,0;6.1269,-1.3636,0;6.8974,-.7261,0;5.4895,-.5931,0;6.2599,.0444,0;4.852,.1774,0;5.6224,.8149,0;4.2145,.9478,0;4.9849,1.5853,0;3.577,1.7183,0;4.3475,2.3558,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates CHEMBL5189657

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189657.sdf

Formula	C₃₀H₅₆O₁₂
MW	608.77
InChIKey	ANSMZMGEGWAHHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	28
Unbranched_Chain	17
Chiral_Centers	10
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.32
logP	1.6792
PSA	184.6
MR	154.692
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-589.76418
PM7_Total_Energy_ev	-7986.19269
PM7_Electronic_Energy_ev	-81624.17292
PM7_Dipole_Debye	3.2533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.419
PM7_LUMO_Energy_ev	0.638
PM7_COSMO_Area_square_ang	643.68
PM7_COSMO_Volue_cubic_ang	790.38
PM7_Electron_Affinity_ev	-0.638
PM7_Ionization_Energy_ev	10.419
PM7_Energy_Gap_ev	11.057
PM7_Global_Hardness_ev	5.5285
PM7_Global_Softness_ev	0.18088088993397847
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-1.382125
PM7_Electrophilicity_ev	2.163063240481143
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-hexadecoxy-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	C(=O)(C)OCC1C(C(C(C(O1)OCCCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C30H56O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38-30-28(26(36)24(34)22(41-30)19-39-20(2)32)42-29-27(37)25(35)23(33)21(18-31)40-29/h21-31,33-37H,3-19H2,1-2H3
InChI_3D	1S/C30H56O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38-30-28(26(36)24(34)22(41-30)19-39-20(2)32)42-29-27(37)25(35)23(33)21(18-31)40-29/h21-31,33-37H,3-19H2,1-2H3/t21-,22-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s1
AuxInfo	1/0/N:13,12,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,14,15,1,8,9,4,5,2,3,6,7,10,11,39,31,36,37,34,35,38,42,40,32,33,41/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s1;;s8;s9;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s14;s1s15;s7s10;s11s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;s37;s38;s39;/rC:6.9099,5.3697,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;7.8949,5.197,0;13.5245,-9.5199,0;-1.4725,3.1448,0;5.2829,4.7757,0;12.887,-8.7494,0;12.2496,-7.979,0;11.6121,-7.2085,0;10.9746,-6.438,0;10.3371,-5.6676,0;9.6996,-4.8971,0;9.0621,-4.1267,0;8.4246,-3.3562,0;7.7871,-2.5857,0;7.1497,-1.8153,0;6.5122,-1.0448,0;5.8747,-.2744,0;5.2372,.4961,0;4.5997,1.2666,0;3.9622,2.037,0;6.567,6.309,0;0,2.0104,0;3.5622,4.0728,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;-1.8182,4.0831,0;6.2679,4.603,0;1.2132,2.441,0;3.3247,2.8075,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;3.7307,5.5476,0;1.3597,1.4149,0;2.364,3.1965,0;7.9813,5.6895,0;7.8086,4.7045,0;8.3874,5.1106,0;13.1393,-9.8386,0;13.9098,-9.2011,0;13.8433,-9.9051,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3693,5.2682,0;5.1966,4.2832,0;13.2723,-8.4307,0;12.5018,-9.0682,0;12.6348,-7.6602,0;11.8643,-8.2977,0;11.9973,-6.8898,0;11.2268,-7.5272,0;11.3598,-6.1193,0;10.5894,-6.7568,0;10.7223,-5.3488,0;9.9519,-5.9863,0;10.0848,-4.5784,0;9.3144,-5.2159,0;8.6769,-4.4454,0;9.4473,-3.8079,0;8.0394,-3.6749,0;8.8099,-3.0375,0;7.4019,-2.9045,0;8.1724,-2.267,0;6.7644,-2.134,0;7.5349,-1.4965,0;6.1269,-1.3636,0;6.8974,-.7261,0;5.4895,-.5931,0;6.2599,.0444,0;4.852,.1774,0;5.6224,.8149,0;4.2145,.9478,0;4.9849,1.5853,0;3.577,1.7183,0;4.3475,2.3558,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	CHEMBL5189657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189657.sdf