CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7879 (3519)

Formula C₃₃H₆₀O₈

MW 584.83

InChIKey RFJUKGGHUDCGDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 100

Rotat_Bonds 34

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 5.7185

PSA 149.2

MR 166.192

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.8396

PM7_Total_Energy_ev -7229.38467

PM7_Electronic_Energy_ev -62943.89066

PM7_Dipole_Debye 9.6699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.995

PM7_LUMO_Energy_ev 0.468

PM7_COSMO_Area_square_ang 725.97

PM7_COSMO_Volue_cubic_ang 797.76

PM7_Electron_Affinity_ev -0.468

PM7_Ionization_Energy_ev 9.995

PM7_Energy_Gap_ev 10.463

PM7_Global_Hardness_ev 5.2315

PM7_Global_Softness_ev 0.19114976584153684

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.307875

PM7_Electrophilicity_ev 2.168683193156838

OPENEYE_Name (4~{R},12~{R},20~{R},28~{R})-4,12,20,28-tetrahydroxytritriacontane-2,10,18,26-tetrone

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

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

InChI 1/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3

InChI_3D 1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1

AuxInfo 1/0/N:6,5,14,18,19,20,21,22,23,16,15,24,25,17,27,26,9,8,28,29,10,7,11,13,12,1,30,31,2,3,33,32,4,34,38,39,35,36,41,40,37/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s2;s3;s4;s2;s4;s3;s6;s8;s9;s10;s14;s16;s15;s17;s18;s19;s20;s21;s23;s22;s24;s25;s7s26;s11s27;s12s28;s13s29;d1;d2;d3;d4;s30;s31;s32;s33;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s39;s40;s41;/rC:;8,13.8564,0;-4,6.9282,0;0,13.8564,0;-.5,-.866,0;11.5,7.7942,0;-.5,.866,0;7,13.8564,0;-3.5,6.0622,0;-.5,12.9904,0;8.5,12.9904,0;1,13.8564,0;-3.5,7.7942,0;11,8.6602,0;6,13.8564,0;-3,5.1962,0;-1,12.1244,0;10.5,9.5263,0;-2.5,4.3301,0;5,13.8564,0;-1.5,11.2583,0;10,10.3923,0;-2,3.4641,0;4,13.8564,0;-2,10.3923,0;-1.5,2.5981,0;9.5,11.2583,0;3,13.8564,0;-2.5,9.5263,0;-1,1.7321,0;9,12.1243,0;2,13.8564,0;-3,8.6603,0;1,0,0;8.5,14.7224,0;-5,6.9282,0;-.5,14.7224,0;-.134,2.2321,0;8.134,11.6243,0;2,12.8564,0;-2.134,8.1603,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;11.067,7.5442,0;11.933,8.0442,0;11.75,7.3612,0;-.067,1.116,0;-.933,.616,0;7,14.3564,0;7,13.3564,0;-3.933,5.8122,0;-3.067,6.3122,0;-.933,13.2404,0;-.067,12.7404,0;8.067,12.7404,0;8.933,13.2404,0;1,13.3564,0;1,14.3564,0;-3.067,7.5442,0;-3.933,8.0442,0;11.433,8.9102,0;10.567,8.4102,0;6,14.3564,0;6,13.3564,0;-3.433,4.9462,0;-2.567,5.4462,0;-1.433,12.3744,0;-.567,11.8744,0;10.933,9.7763,0;10.067,9.2763,0;-2.933,4.0801,0;-2.067,4.5801,0;5,14.3564,0;5,13.3564,0;-1.933,11.5083,0;-1.067,11.0083,0;10.433,10.6423,0;9.567,10.1423,0;-2.433,3.2141,0;-1.567,3.7141,0;4,14.3564,0;4,13.3564,0;-2.433,10.6423,0;-1.567,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;9.933,11.5083,0;9.067,11.0083,0;3,14.3564,0;3,13.3564,0;-2.933,9.7763,0;-2.067,9.2763,0;-1.433,1.4821,0;9.433,12.3743,0;2,14.3564,0;-3.433,8.9103,0;.299,1.9821,0;7.701,11.8743,0;1.567,12.6064,0;-2.134,7.6603,0;

Duplicates ChEBI7879

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7879.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7879.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7879.sdf

Formula	C₃₃H₆₀O₈
MW	584.83
InChIKey	RFJUKGGHUDCGDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	100
Rotat_Bonds	34
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	5.7185
PSA	149.2
MR	166.192
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.8396
PM7_Total_Energy_ev	-7229.38467
PM7_Electronic_Energy_ev	-62943.89066
PM7_Dipole_Debye	9.6699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.995
PM7_LUMO_Energy_ev	0.468
PM7_COSMO_Area_square_ang	725.97
PM7_COSMO_Volue_cubic_ang	797.76
PM7_Electron_Affinity_ev	-0.468
PM7_Ionization_Energy_ev	9.995
PM7_Energy_Gap_ev	10.463
PM7_Global_Hardness_ev	5.2315
PM7_Global_Softness_ev	0.19114976584153684
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.307875
PM7_Electrophilicity_ev	2.168683193156838
OPENEYE_Name	(4~{R},12~{R},20~{R},28~{R})-4,12,20,28-tetrahydroxytritriacontane-2,10,18,26-tetrone
SMILES	C(=O)(C)CC(CCCCCC(=O)CC(CCCCCC(=O)CC(CCCCCC(=O)CC(CCCCC)O)O)O)O
Canonical_SMILES	CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)C)O)O)O)O
InChI	1/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3
InChI_3D	1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1
AuxInfo	1/0/N:6,5,14,18,19,20,21,22,23,16,15,24,25,17,27,26,9,8,28,29,10,7,11,13,12,1,30,31,2,3,33,32,4,34,38,39,35,36,41,40,37/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s2;s3;s4;s2;s4;s3;s6;s8;s9;s10;s14;s16;s15;s17;s18;s19;s20;s21;s23;s22;s24;s25;s7s26;s11s27;s12s28;s13s29;d1;d2;d3;d4;s30;s31;s32;s33;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s39;s40;s41;/rC:;8,13.8564,0;-4,6.9282,0;0,13.8564,0;-.5,-.866,0;11.5,7.7942,0;-.5,.866,0;7,13.8564,0;-3.5,6.0622,0;-.5,12.9904,0;8.5,12.9904,0;1,13.8564,0;-3.5,7.7942,0;11,8.6602,0;6,13.8564,0;-3,5.1962,0;-1,12.1244,0;10.5,9.5263,0;-2.5,4.3301,0;5,13.8564,0;-1.5,11.2583,0;10,10.3923,0;-2,3.4641,0;4,13.8564,0;-2,10.3923,0;-1.5,2.5981,0;9.5,11.2583,0;3,13.8564,0;-2.5,9.5263,0;-1,1.7321,0;9,12.1243,0;2,13.8564,0;-3,8.6603,0;1,0,0;8.5,14.7224,0;-5,6.9282,0;-.5,14.7224,0;-.134,2.2321,0;8.134,11.6243,0;2,12.8564,0;-2.134,8.1603,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;11.067,7.5442,0;11.933,8.0442,0;11.75,7.3612,0;-.067,1.116,0;-.933,.616,0;7,14.3564,0;7,13.3564,0;-3.933,5.8122,0;-3.067,6.3122,0;-.933,13.2404,0;-.067,12.7404,0;8.067,12.7404,0;8.933,13.2404,0;1,13.3564,0;1,14.3564,0;-3.067,7.5442,0;-3.933,8.0442,0;11.433,8.9102,0;10.567,8.4102,0;6,14.3564,0;6,13.3564,0;-3.433,4.9462,0;-2.567,5.4462,0;-1.433,12.3744,0;-.567,11.8744,0;10.933,9.7763,0;10.067,9.2763,0;-2.933,4.0801,0;-2.067,4.5801,0;5,14.3564,0;5,13.3564,0;-1.933,11.5083,0;-1.067,11.0083,0;10.433,10.6423,0;9.567,10.1423,0;-2.433,3.2141,0;-1.567,3.7141,0;4,14.3564,0;4,13.3564,0;-2.433,10.6423,0;-1.567,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;9.933,11.5083,0;9.067,11.0083,0;3,14.3564,0;3,13.3564,0;-2.933,9.7763,0;-2.067,9.2763,0;-1.433,1.4821,0;9.433,12.3743,0;2,14.3564,0;-3.433,8.9103,0;.299,1.9821,0;7.701,11.8743,0;1.567,12.6064,0;-2.134,7.6603,0;
Duplicates	ChEBI7879
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7879.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7879.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7879.sdf