CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181856_s0 (97244)

Formula C₃₀H₅₆O₁₀

MW 576.77

InChIKey RZQNQMRSGMXXMH-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 2

XLogP3 0

XLogP 5.48

logP 4.4197

PSA 170.82

MR 155.313

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.06277

PM7_Total_Energy_ev -7397.96808

PM7_Electronic_Energy_ev -83811.80611

PM7_Dipole_Debye 6.99047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.522

PM7_LUMO_Energy_ev 0.492

PM7_COSMO_Area_square_ang 573.61

PM7_COSMO_Volue_cubic_ang 790

PM7_Electron_Affinity_ev -0.492

PM7_Ionization_Energy_ev 10.522

PM7_Energy_Gap_ev 11.014

PM7_Global_Hardness_ev 5.507

PM7_Global_Softness_ev 0.18158707100054475

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -1.37675

PM7_Electrophilicity_ev 2.283477846377338

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

SMILES C(=O)(CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)O)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](C[C@H](CC(=O)O)O)CCCCC)O)CCCCC)O)O

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

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

AuxInfo 1/1/N:4,5,6,10,11,12,13,14,15,16,17,18,19,20,21,23,22,24,7,9,8,28,26,25,27,29,30,1,3,2,38,36,35,37,31,34,33,32,39,40/E:(35,36)/F:4,5,6,10,11,12,13,14,15,16,17,18,19,20,21,23,22,24,7,9,8,28,26,25,27,29,30,1,3,2,38,36,35,37,34,31,33,32,39,40/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;;s7s22;s9s23;s8s24;s19s23;s20s22;s21s24;d1;d2;d3;s1;s25;s26;s27;s28;s2s29;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:;.732,-4.4641,0;-3,-7.9282,0;-10.7942,-3.4282,0;3.5981,.2321,0;3.0622,-10.4282,0;-.5,-.866,0;.232,-5.3301,0;-3.866,-7.4282,0;-9.9282,-3.9282,0;3.0981,-.634,0;2.1962,-9.9282,0;-9.0622,-4.4282,0;2.5981,-1.5,0;1.3301,-9.4282,0;-8.1962,-4.9282,0;2.0981,-2.366,0;.4641,-8.9282,0;-7.3301,-5.4282,0;1.5981,-3.2321,0;-.4019,-8.4282,0;-.134,-2.2321,0;-5.5981,-6.4282,0;-.768,-7.0622,0;-1,-1.7321,0;-4.7321,-6.9282,0;-.268,-6.1962,0;-6.4641,-5.9282,0;.7321,-2.7321,0;-1.268,-7.9282,0;1,0,0;1.732,-4.4641,0;-3,-8.9282,0;-.5,.866,0;-1.866,-1.2321,0;-5.2321,-7.7942,0;.5981,-6.6962,0;-5.9641,-5.0622,0;.2321,-3.5981,0;-2.134,-7.4282,0;-11.0442,-3.8612,0;-10.5442,-2.9952,0;-11.2272,-3.1782,0;3.1651,.4821,0;4.0311,-.0179,0;3.8481,.6651,0;3.3122,-9.9952,0;2.8122,-10.8612,0;3.4952,-10.6782,0;-.067,-1.116,0;-.933,-.616,0;.6651,-5.5801,0;-.201,-5.0801,0;-4.116,-7.8612,0;-3.616,-6.9952,0;-9.6782,-3.4952,0;-10.1782,-4.3612,0;3.5311,-.884,0;2.6651,-.384,0;1.9462,-10.3612,0;2.4462,-9.4952,0;-8.8122,-3.9952,0;-9.3122,-4.8612,0;3.0311,-1.75,0;2.1651,-1.25,0;1.0801,-9.8612,0;1.5801,-8.9952,0;-7.9462,-4.4952,0;-8.4462,-5.3612,0;2.5311,-2.616,0;1.6651,-2.116,0;.2141,-9.3612,0;.7141,-8.4952,0;-7.0801,-4.9952,0;-7.5801,-5.8612,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.6519,-8.8612,0;-.1519,-7.9952,0;.116,-1.799,0;-.384,-2.6651,0;-5.8481,-6.8612,0;-5.3481,-5.9952,0;-.3349,-7.3122,0;-1.201,-6.8122,0;-1.25,-2.1651,0;-4.4821,-6.4952,0;-.701,-5.9462,0;-6.7141,-6.3612,0;.9821,-2.299,0;-1.518,-8.3612,0;-.25,1.299,0;-2.299,-1.4821,0;-4.9821,-8.2272,0;1.0311,-6.4462,0;-6.2141,-4.6292,0;

Duplicates ChEBI181856_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181856_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181856_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181856_s0.sdf

Formula	C₃₀H₅₆O₁₀
MW	576.77
InChIKey	RZQNQMRSGMXXMH-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	2
XLogP3	0
XLogP	5.48
logP	4.4197
PSA	170.82
MR	155.313
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.06277
PM7_Total_Energy_ev	-7397.96808
PM7_Electronic_Energy_ev	-83811.80611
PM7_Dipole_Debye	6.99047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.522
PM7_LUMO_Energy_ev	0.492
PM7_COSMO_Area_square_ang	573.61
PM7_COSMO_Volue_cubic_ang	790
PM7_Electron_Affinity_ev	-0.492
PM7_Ionization_Energy_ev	10.522
PM7_Energy_Gap_ev	11.014
PM7_Global_Hardness_ev	5.507
PM7_Global_Softness_ev	0.18158707100054475
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-1.37675
PM7_Electrophilicity_ev	2.283477846377338
OPENEYE_Name	(3~{R},5~{S})-5-[(3~{R},5~{R})-5-[(3~{S},5~{S})-3,5-dihydroxydecanoyl]oxy-3-hydroxy-decanoyl]oxy-3-hydroxy-decanoic acid
SMILES	C(=O)(CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)O)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](C[C@H](CC(=O)O)O)CCCCC)O)CCCCC)O)O
InChI	1/C30H56O10/c1-4-7-10-13-22(31)16-23(32)20-29(37)40-27(15-12-9-6-3)18-25(34)21-30(38)39-26(14-11-8-5-2)17-24(33)19-28(35)36/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)/f/h35H
InChI_3D	1S/C30H56O10/c1-4-7-10-13-22(31)16-23(32)20-29(37)40-27(15-12-9-6-3)18-25(34)21-30(38)39-26(14-11-8-5-2)17-24(33)19-28(35)36/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)/t22-,23-,24+,25+,26-,27+/m0/s1
AuxInfo	1/1/N:4,5,6,10,11,12,13,14,15,16,17,18,19,20,21,23,22,24,7,9,8,28,26,25,27,29,30,1,3,2,38,36,35,37,31,34,33,32,39,40/E:(35,36)/F:4,5,6,10,11,12,13,14,15,16,17,18,19,20,21,23,22,24,7,9,8,28,26,25,27,29,30,1,3,2,38,36,35,37,34,31,33,32,39,40/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;;s7s22;s9s23;s8s24;s19s23;s20s22;s21s24;d1;d2;d3;s1;s25;s26;s27;s28;s2s29;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:;.732,-4.4641,0;-3,-7.9282,0;-10.7942,-3.4282,0;3.5981,.2321,0;3.0622,-10.4282,0;-.5,-.866,0;.232,-5.3301,0;-3.866,-7.4282,0;-9.9282,-3.9282,0;3.0981,-.634,0;2.1962,-9.9282,0;-9.0622,-4.4282,0;2.5981,-1.5,0;1.3301,-9.4282,0;-8.1962,-4.9282,0;2.0981,-2.366,0;.4641,-8.9282,0;-7.3301,-5.4282,0;1.5981,-3.2321,0;-.4019,-8.4282,0;-.134,-2.2321,0;-5.5981,-6.4282,0;-.768,-7.0622,0;-1,-1.7321,0;-4.7321,-6.9282,0;-.268,-6.1962,0;-6.4641,-5.9282,0;.7321,-2.7321,0;-1.268,-7.9282,0;1,0,0;1.732,-4.4641,0;-3,-8.9282,0;-.5,.866,0;-1.866,-1.2321,0;-5.2321,-7.7942,0;.5981,-6.6962,0;-5.9641,-5.0622,0;.2321,-3.5981,0;-2.134,-7.4282,0;-11.0442,-3.8612,0;-10.5442,-2.9952,0;-11.2272,-3.1782,0;3.1651,.4821,0;4.0311,-.0179,0;3.8481,.6651,0;3.3122,-9.9952,0;2.8122,-10.8612,0;3.4952,-10.6782,0;-.067,-1.116,0;-.933,-.616,0;.6651,-5.5801,0;-.201,-5.0801,0;-4.116,-7.8612,0;-3.616,-6.9952,0;-9.6782,-3.4952,0;-10.1782,-4.3612,0;3.5311,-.884,0;2.6651,-.384,0;1.9462,-10.3612,0;2.4462,-9.4952,0;-8.8122,-3.9952,0;-9.3122,-4.8612,0;3.0311,-1.75,0;2.1651,-1.25,0;1.0801,-9.8612,0;1.5801,-8.9952,0;-7.9462,-4.4952,0;-8.4462,-5.3612,0;2.5311,-2.616,0;1.6651,-2.116,0;.2141,-9.3612,0;.7141,-8.4952,0;-7.0801,-4.9952,0;-7.5801,-5.8612,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.6519,-8.8612,0;-.1519,-7.9952,0;.116,-1.799,0;-.384,-2.6651,0;-5.8481,-6.8612,0;-5.3481,-5.9952,0;-.3349,-7.3122,0;-1.201,-6.8122,0;-1.25,-2.1651,0;-4.4821,-6.4952,0;-.701,-5.9462,0;-6.7141,-6.3612,0;.9821,-2.299,0;-1.518,-8.3612,0;-.25,1.299,0;-2.299,-1.4821,0;-4.9821,-8.2272,0;1.0311,-6.4462,0;-6.2141,-4.6292,0;
Duplicates	ChEBI181856_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181856_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181856_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181856_s0.sdf