CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185713_s0 (100308)

Formula C₃₆H₆₄O₁₀

MW 656.9

InChIKey LCKJKDMAMQKASH-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 46

Number_Rings 1

Number_Bonds 110

Rotat_Bonds 32

Unbranched_Chain 9

Chiral_Centers 7

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.73

logP 7.1643

PSA 148.82

MR 181.413

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -542.50023

PM7_Total_Energy_ev -8242.20568

PM7_Electronic_Energy_ev -94573.82926

PM7_Dipole_Debye 1.86373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 730.3

PM7_COSMO_Volue_cubic_ang 878.24

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 9.871

PM7_Global_Hardness_ev 4.9355

PM7_Global_Softness_ev 0.20261371694863742

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -1.233875

PM7_Electrophilicity_ev 2.5697834312632963

OPENEYE_Name (3~{S})-3-[(3~{S})-3-[(2~{S},3~{S},4~{R},5~{R},6~{R})-3-[(~{E})-dec-2-enoyl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxydecanoyl]oxydecanoic acid

SMILES C(=CCCCCCCC)C(=O)OC1C(C(C(OC1OC(CC(=O)OC(CC(=O)O)CCCCCCC)CCCCCCC)C)O)O

Canonical_SMILES CCCCCCC/C=C/C(=O)O[C@@H]1[C@@H](O[C@H](CC(=O)O[C@H](CC(=O)O)CCCCCCC)CCCCCCC)O[C@@H]([C@@H]([C@H]1O)O)C

InChI 1/C36H64O10/c1-5-8-11-14-15-18-21-24-31(39)46-35-34(42)33(41)27(4)43-36(35)45-29(23-20-17-13-10-7-3)26-32(40)44-28(25-30(37)38)22-19-16-12-9-6-2/h21,24,27-29,33-36,41-42H,5-20,22-23,25-26H2,1-4H3,(H,37,38)/f/h37H

InChI_3D 1S/C36H64O10/c1-5-8-11-14-15-18-21-24-31(39)46-35-34(42)33(41)27(4)43-36(35)45-29(23-20-17-13-10-7-3)26-32(40)44-28(25-30(37)38)22-19-16-12-9-6-2/h21,24,27-29,33-36,41-42H,5-20,22-23,25-26H2,1-4H3,(H,37,38)/b24-21+/t27-,28+,29+,33+,34-,35+,36-/m1/s1

AuxInfo 1/1/N:12,13,14,11,18,19,20,22,23,24,26,27,28,25,21,29,30,15,31,32,2,33,34,1,16,17,9,35,36,4,3,5,7,6,8,10,38,41,37,39,43,42,40,45,46,44/E:(37,38)/F:12,13,14,11,18,19,20,22,23,24,26,27,28,25,21,29,30,15,31,32,2,33,34,1,16,17,9,35,36,4,3,5,7,6,8,10,41,38,37,39,43,42,40,45,46,44/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s6;s6;s7;s8;s9;;;;s2;s4;s5;s12;s13;s14;s15;s18;s19;s20;s21;s22s25;s23;s24;s27;s28;s29;s30;s31;s32;s16s33;s17s34;d3;d4;d5;s9s10;s4;s6;s7;s3s8;s5s35;s10s36;s1;s2;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s41;s42;s43;/rC:2.8903,-.9063,0;3.5324,-1.673,0;3.2333,.0331,0;7.0192,2.2906,0;3.4356,2.688,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2132,2.441,0;10.4272,-.4641,0;7.5625,9.5504,0;-5.0095,5.7994,0;4.5173,-1.5003,0;6.0809,2.6363,0;2.4973,3.0337,0;9.4422,-.6368,0;7.2168,8.612,0;-4.0711,5.4537,0;5.5023,-1.3276,0;8.4572,-.8095,0;6.8711,7.6737,0;-3.1328,5.108,0;6.4873,-1.1549,0;7.4723,-.9822,0;6.5254,6.7354,0;-2.1944,4.7622,0;6.1797,5.797,0;-1.2561,4.4165,0;5.8339,4.8587,0;-.3178,4.0708,0;5.4882,3.9203,0;.6206,3.7251,0;5.1425,2.982,0;1.5589,3.3794,0;4.2182,.2057,0;7.189,1.3051,0;3.6054,1.7025,0;0,2.0104,0;7.7878,2.9303,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.2042,3.3277,0;1.2132,2.441,0;2.3978,-.9927,0;3.3609,-2.1427,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;10.3408,.0284,0;10.5135,-.9566,0;10.9197,-.3778,0;8.0317,9.3775,0;7.0933,9.7232,0;7.7354,10.0196,0;-5.1823,5.3302,0;-4.8366,6.2685,0;-5.4786,5.9722,0;4.431,-1.0078,0;4.6037,-1.9928,0;5.908,2.1671,0;6.2537,3.1055,0;2.3244,2.5645,0;2.6701,3.5028,0;9.5286,-1.1293,0;9.3559,-.1443,0;7.686,8.4392,0;6.7476,8.7849,0;-3.8983,5.9228,0;-4.244,4.9845,0;5.416,-.8351,0;5.5887,-1.8201,0;8.5436,-1.302,0;8.3709,-.317,0;7.3403,7.5009,0;6.4019,7.8466,0;-2.9599,5.5771,0;-3.3056,4.6388,0;6.4009,-.6624,0;6.5736,-1.6474,0;7.5586,-1.4747,0;7.3859,-.4897,0;6.9945,6.5625,0;6.0562,6.9082,0;-2.0216,5.2314,0;-2.3673,4.2931,0;6.6488,5.6242,0;5.7105,5.9699,0;-1.0832,4.8857,0;-1.4289,3.9474,0;6.3031,4.6858,0;5.3648,5.0315,0;-.1449,4.54,0;-.4906,3.6016,0;5.9574,3.7475,0;5.0191,4.0932,0;.7934,4.1943,0;.4477,3.2559,0;4.9697,2.5128,0;1.7318,3.8486,0;7.7029,3.4231,0;.9521,-1.8113,0;-1.9551,-1.2359,0;

Duplicates ChEBI185713_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185713_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185713_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185713_s0.sdf

Formula	C₃₆H₆₄O₁₀
MW	656.9
InChIKey	LCKJKDMAMQKASH-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	46
Number_Rings	1
Number_Bonds	110
Rotat_Bonds	32
Unbranched_Chain	9
Chiral_Centers	7
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.73
logP	7.1643
PSA	148.82
MR	181.413
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-542.50023
PM7_Total_Energy_ev	-8242.20568
PM7_Electronic_Energy_ev	-94573.82926
PM7_Dipole_Debye	1.86373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	730.3
PM7_COSMO_Volue_cubic_ang	878.24
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	9.871
PM7_Global_Hardness_ev	4.9355
PM7_Global_Softness_ev	0.20261371694863742
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-1.233875
PM7_Electrophilicity_ev	2.5697834312632963
OPENEYE_Name	(3~{S})-3-[(3~{S})-3-[(2~{S},3~{S},4~{R},5~{R},6~{R})-3-[(~{E})-dec-2-enoyl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxydecanoyl]oxydecanoic acid
SMILES	C(=CCCCCCCC)C(=O)OC1C(C(C(OC1OC(CC(=O)OC(CC(=O)O)CCCCCCC)CCCCCCC)C)O)O
Canonical_SMILES	CCCCCCC/C=C/C(=O)O[C@@H]1[C@@H](O[C@H](CC(=O)O[C@H](CC(=O)O)CCCCCCC)CCCCCCC)O[C@@H]([C@@H]([C@H]1O)O)C
InChI	1/C36H64O10/c1-5-8-11-14-15-18-21-24-31(39)46-35-34(42)33(41)27(4)43-36(35)45-29(23-20-17-13-10-7-3)26-32(40)44-28(25-30(37)38)22-19-16-12-9-6-2/h21,24,27-29,33-36,41-42H,5-20,22-23,25-26H2,1-4H3,(H,37,38)/f/h37H
InChI_3D	1S/C36H64O10/c1-5-8-11-14-15-18-21-24-31(39)46-35-34(42)33(41)27(4)43-36(35)45-29(23-20-17-13-10-7-3)26-32(40)44-28(25-30(37)38)22-19-16-12-9-6-2/h21,24,27-29,33-36,41-42H,5-20,22-23,25-26H2,1-4H3,(H,37,38)/b24-21+/t27-,28+,29+,33+,34-,35+,36-/m1/s1
AuxInfo	1/1/N:12,13,14,11,18,19,20,22,23,24,26,27,28,25,21,29,30,15,31,32,2,33,34,1,16,17,9,35,36,4,3,5,7,6,8,10,38,41,37,39,43,42,40,45,46,44/E:(37,38)/F:12,13,14,11,18,19,20,22,23,24,26,27,28,25,21,29,30,15,31,32,2,33,34,1,16,17,9,35,36,4,3,5,7,6,8,10,41,38,37,39,43,42,40,45,46,44/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s6;s6;s7;s8;s9;;;;s2;s4;s5;s12;s13;s14;s15;s18;s19;s20;s21;s22s25;s23;s24;s27;s28;s29;s30;s31;s32;s16s33;s17s34;d3;d4;d5;s9s10;s4;s6;s7;s3s8;s5s35;s10s36;s1;s2;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s41;s42;s43;/rC:2.8903,-.9063,0;3.5324,-1.673,0;3.2333,.0331,0;7.0192,2.2906,0;3.4356,2.688,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2132,2.441,0;10.4272,-.4641,0;7.5625,9.5504,0;-5.0095,5.7994,0;4.5173,-1.5003,0;6.0809,2.6363,0;2.4973,3.0337,0;9.4422,-.6368,0;7.2168,8.612,0;-4.0711,5.4537,0;5.5023,-1.3276,0;8.4572,-.8095,0;6.8711,7.6737,0;-3.1328,5.108,0;6.4873,-1.1549,0;7.4723,-.9822,0;6.5254,6.7354,0;-2.1944,4.7622,0;6.1797,5.797,0;-1.2561,4.4165,0;5.8339,4.8587,0;-.3178,4.0708,0;5.4882,3.9203,0;.6206,3.7251,0;5.1425,2.982,0;1.5589,3.3794,0;4.2182,.2057,0;7.189,1.3051,0;3.6054,1.7025,0;0,2.0104,0;7.7878,2.9303,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.2042,3.3277,0;1.2132,2.441,0;2.3978,-.9927,0;3.3609,-2.1427,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;10.3408,.0284,0;10.5135,-.9566,0;10.9197,-.3778,0;8.0317,9.3775,0;7.0933,9.7232,0;7.7354,10.0196,0;-5.1823,5.3302,0;-4.8366,6.2685,0;-5.4786,5.9722,0;4.431,-1.0078,0;4.6037,-1.9928,0;5.908,2.1671,0;6.2537,3.1055,0;2.3244,2.5645,0;2.6701,3.5028,0;9.5286,-1.1293,0;9.3559,-.1443,0;7.686,8.4392,0;6.7476,8.7849,0;-3.8983,5.9228,0;-4.244,4.9845,0;5.416,-.8351,0;5.5887,-1.8201,0;8.5436,-1.302,0;8.3709,-.317,0;7.3403,7.5009,0;6.4019,7.8466,0;-2.9599,5.5771,0;-3.3056,4.6388,0;6.4009,-.6624,0;6.5736,-1.6474,0;7.5586,-1.4747,0;7.3859,-.4897,0;6.9945,6.5625,0;6.0562,6.9082,0;-2.0216,5.2314,0;-2.3673,4.2931,0;6.6488,5.6242,0;5.7105,5.9699,0;-1.0832,4.8857,0;-1.4289,3.9474,0;6.3031,4.6858,0;5.3648,5.0315,0;-.1449,4.54,0;-.4906,3.6016,0;5.9574,3.7475,0;5.0191,4.0932,0;.7934,4.1943,0;.4477,3.2559,0;4.9697,2.5128,0;1.7318,3.8486,0;7.7029,3.4231,0;.9521,-1.8113,0;-1.9551,-1.2359,0;
Duplicates	ChEBI185713_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185713_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185713_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185713_s0.sdf