CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182863_s0 (97799)

Formula C₃₀H₅₆O₁₀

MW 576.77

InChIKey XBEDTLDOFCRJHC-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 33

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.8

logP 4.4197

PSA 170.82

MR 155.313

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -563.33673

PM7_Total_Energy_ev -7398.06398

PM7_Electronic_Energy_ev -77459.06144

PM7_Dipole_Debye 4.87559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.409

PM7_LUMO_Energy_ev 0.558

PM7_COSMO_Area_square_ang 636.86

PM7_COSMO_Volue_cubic_ang 761.85

PM7_Electron_Affinity_ev -0.558

PM7_Ionization_Energy_ev 10.409

PM7_Energy_Gap_ev 10.967

PM7_Global_Hardness_ev 5.4835

PM7_Global_Softness_ev 0.18236527765113522

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.370875

PM7_Electrophilicity_ev 2.212140991155284

OPENEYE_Name (3~{S},5~{S})-3-[(3~{R},5~{R})-5-[(3~{S},5~{S})-3,5-dihydroxydecanoyl]oxy-3-hydroxy-decanoyl]oxy-5-hydroxy-decanoic acid

SMILES C(=O)(CC(CC(CCCCC)O)OC(=O)CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)O)O)O)O

Canonical_SMILES CCCCC[C@@H](C[C@@H](CC(=O)O[C@@H](C[C@H](CC(=O)O[C@H](CC(=O)O)C[C@H](CCCCC)O)O)CCCCC)O)O

InChI 1/C30H56O10/c1-4-7-10-13-22(31)16-24(33)19-29(37)39-26(15-12-9-6-3)18-25(34)20-30(38)40-27(21-28(35)36)17-23(32)14-11-8-5-2/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)/f/h35H

InChI_3D 1S/C30H56O10/c1-4-7-10-13-22(31)16-24(33)19-29(37)39-26(15-12-9-6-3)18-25(34)20-30(38)40-27(21-28(35)36)17-23(32)14-11-8-5-2/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)/t22-,23-,24-,25+,26+,27-/m0/s1

AuxInfo 1/1/N:5,4,6,11,10,12,14,13,15,17,16,18,20,19,21,23,22,24,9,8,7,29,28,27,26,30,25,1,3,2,38,37,36,35,31,34,33,32,40,39/E:(35,36)/F:5,4,6,11,10,12,14,13,15,17,16,18,20,19,21,23,22,24,9,8,7,29,28,27,26,30,25,1,3,2,38,37,36,35,34,31,33,32,40,39/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;;s7s22;s8s24;s9s23;s19s22;s20s23;s21s24;d1;d2;d3;s1;s26;s27;s28;s29;s2s25;s3s30;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s26;s27;s28;s29;s30;s34;s35;s36;s37;s38;/rC:;-1.366,-2.0981,0;-3.366,-7.2942,0;-7.4282,3.134,0;-7.866,-15.0885,0;-7.6962,-3.0622,0;-.5,-.866,0;-1.866,-2.9641,0;-3.866,-8.1603,0;-6.5622,2.634,0;-7.366,-14.2224,0;-6.8301,-3.5622,0;-5.6962,2.134,0;-6.866,-13.3564,0;-5.9641,-4.0622,0;-4.8301,1.634,0;-6.366,-12.4904,0;-5.0981,-4.5622,0;-3.9641,1.134,0;-5.866,-11.6244,0;-4.2321,-5.0622,0;-2.2321,.134,0;-4.866,-9.8923,0;-2.866,-4.6962,0;-1.366,-.366,0;-2.366,-3.8301,0;-4.366,-9.0263,0;-3.0981,.634,0;-5.366,-10.7583,0;-3.366,-5.5622,0;1,0,0;-.366,-2.0981,0;-2.366,-7.2942,0;-.5,.866,0;-1.5,-4.3301,0;-3.5,-9.5263,0;-2.5981,1.5,0;-6.2321,-10.2583,0;-1.866,-1.2321,0;-3.866,-6.4282,0;-7.6782,2.701,0;-7.1782,3.567,0;-7.8612,3.384,0;-7.433,-15.3385,0;-8.299,-14.8385,0;-8.116,-15.5215,0;-7.9462,-3.4952,0;-7.4462,-2.6292,0;-8.1292,-2.8122,0;-.75,-1.299,0;-.067,-1.116,0;-1.433,-3.2141,0;-2.299,-2.7141,0;-3.433,-8.4103,0;-4.299,-7.9103,0;-6.3122,3.067,0;-6.8122,2.201,0;-7.799,-13.9724,0;-6.933,-14.4724,0;-6.5801,-3.1292,0;-7.0801,-3.9952,0;-5.4462,2.567,0;-5.9462,1.701,0;-7.299,-13.1064,0;-6.433,-13.6064,0;-5.7141,-3.6292,0;-6.2141,-4.4952,0;-4.5801,2.067,0;-5.0801,1.201,0;-6.799,-12.2404,0;-5.933,-12.7404,0;-4.8481,-4.1292,0;-5.3481,-4.9952,0;-3.7141,1.567,0;-4.2141,.701,0;-6.299,-11.3744,0;-5.433,-11.8744,0;-3.9821,-4.6292,0;-4.4821,-5.4952,0;-2.4821,-.299,0;-1.9821,.567,0;-4.433,-10.1423,0;-5.299,-9.6423,0;-2.433,-4.9462,0;-3.299,-4.4462,0;-1.116,.067,0;-2.799,-3.5801,0;-4.799,-8.7763,0;-3.3481,.201,0;-4.933,-11.0083,0;-2.933,-5.8122,0;-.25,1.299,0;-1.067,-4.0801,0;-3.067,-9.2763,0;-2.8481,1.933,0;-6.6651,-10.5083,0;

Duplicates ChEBI182863_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182863_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182863_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182863_s0.sdf

Formula	C₃₀H₅₆O₁₀
MW	576.77
InChIKey	XBEDTLDOFCRJHC-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	33
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.8
logP	4.4197
PSA	170.82
MR	155.313
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-563.33673
PM7_Total_Energy_ev	-7398.06398
PM7_Electronic_Energy_ev	-77459.06144
PM7_Dipole_Debye	4.87559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.409
PM7_LUMO_Energy_ev	0.558
PM7_COSMO_Area_square_ang	636.86
PM7_COSMO_Volue_cubic_ang	761.85
PM7_Electron_Affinity_ev	-0.558
PM7_Ionization_Energy_ev	10.409
PM7_Energy_Gap_ev	10.967
PM7_Global_Hardness_ev	5.4835
PM7_Global_Softness_ev	0.18236527765113522
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.370875
PM7_Electrophilicity_ev	2.212140991155284
OPENEYE_Name	(3~{S},5~{S})-3-[(3~{R},5~{R})-5-[(3~{S},5~{S})-3,5-dihydroxydecanoyl]oxy-3-hydroxy-decanoyl]oxy-5-hydroxy-decanoic acid
SMILES	C(=O)(CC(CC(CCCCC)O)OC(=O)CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)O)O)O)O
Canonical_SMILES	CCCCC[C@@H](C[C@@H](CC(=O)O[C@@H](C[C@H](CC(=O)O[C@H](CC(=O)O)C[C@H](CCCCC)O)O)CCCCC)O)O
InChI	1/C30H56O10/c1-4-7-10-13-22(31)16-24(33)19-29(37)39-26(15-12-9-6-3)18-25(34)20-30(38)40-27(21-28(35)36)17-23(32)14-11-8-5-2/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)/f/h35H
InChI_3D	1S/C30H56O10/c1-4-7-10-13-22(31)16-24(33)19-29(37)39-26(15-12-9-6-3)18-25(34)20-30(38)40-27(21-28(35)36)17-23(32)14-11-8-5-2/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)/t22-,23-,24-,25+,26+,27-/m0/s1
AuxInfo	1/1/N:5,4,6,11,10,12,14,13,15,17,16,18,20,19,21,23,22,24,9,8,7,29,28,27,26,30,25,1,3,2,38,37,36,35,31,34,33,32,40,39/E:(35,36)/F:5,4,6,11,10,12,14,13,15,17,16,18,20,19,21,23,22,24,9,8,7,29,28,27,26,30,25,1,3,2,38,37,36,35,34,31,33,32,40,39/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;;s7s22;s8s24;s9s23;s19s22;s20s23;s21s24;d1;d2;d3;s1;s26;s27;s28;s29;s2s25;s3s30;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s26;s27;s28;s29;s30;s34;s35;s36;s37;s38;/rC:;-1.366,-2.0981,0;-3.366,-7.2942,0;-7.4282,3.134,0;-7.866,-15.0885,0;-7.6962,-3.0622,0;-.5,-.866,0;-1.866,-2.9641,0;-3.866,-8.1603,0;-6.5622,2.634,0;-7.366,-14.2224,0;-6.8301,-3.5622,0;-5.6962,2.134,0;-6.866,-13.3564,0;-5.9641,-4.0622,0;-4.8301,1.634,0;-6.366,-12.4904,0;-5.0981,-4.5622,0;-3.9641,1.134,0;-5.866,-11.6244,0;-4.2321,-5.0622,0;-2.2321,.134,0;-4.866,-9.8923,0;-2.866,-4.6962,0;-1.366,-.366,0;-2.366,-3.8301,0;-4.366,-9.0263,0;-3.0981,.634,0;-5.366,-10.7583,0;-3.366,-5.5622,0;1,0,0;-.366,-2.0981,0;-2.366,-7.2942,0;-.5,.866,0;-1.5,-4.3301,0;-3.5,-9.5263,0;-2.5981,1.5,0;-6.2321,-10.2583,0;-1.866,-1.2321,0;-3.866,-6.4282,0;-7.6782,2.701,0;-7.1782,3.567,0;-7.8612,3.384,0;-7.433,-15.3385,0;-8.299,-14.8385,0;-8.116,-15.5215,0;-7.9462,-3.4952,0;-7.4462,-2.6292,0;-8.1292,-2.8122,0;-.75,-1.299,0;-.067,-1.116,0;-1.433,-3.2141,0;-2.299,-2.7141,0;-3.433,-8.4103,0;-4.299,-7.9103,0;-6.3122,3.067,0;-6.8122,2.201,0;-7.799,-13.9724,0;-6.933,-14.4724,0;-6.5801,-3.1292,0;-7.0801,-3.9952,0;-5.4462,2.567,0;-5.9462,1.701,0;-7.299,-13.1064,0;-6.433,-13.6064,0;-5.7141,-3.6292,0;-6.2141,-4.4952,0;-4.5801,2.067,0;-5.0801,1.201,0;-6.799,-12.2404,0;-5.933,-12.7404,0;-4.8481,-4.1292,0;-5.3481,-4.9952,0;-3.7141,1.567,0;-4.2141,.701,0;-6.299,-11.3744,0;-5.433,-11.8744,0;-3.9821,-4.6292,0;-4.4821,-5.4952,0;-2.4821,-.299,0;-1.9821,.567,0;-4.433,-10.1423,0;-5.299,-9.6423,0;-2.433,-4.9462,0;-3.299,-4.4462,0;-1.116,.067,0;-2.799,-3.5801,0;-4.799,-8.7763,0;-3.3481,.201,0;-4.933,-11.0083,0;-2.933,-5.8122,0;-.25,1.299,0;-1.067,-4.0801,0;-3.067,-9.2763,0;-2.8481,1.933,0;-6.6651,-10.5083,0;
Duplicates	ChEBI182863_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182863_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182863_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182863_s0.sdf