CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48925 (14112)

Formula C₂₀H₄₀O₄

MW 344.53

InChIKey KVWYIWRSDKQRFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.7103

PSA 77.76

MR 101.977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.58201

PM7_Total_Energy_ev -4179.92115

PM7_Electronic_Energy_ev -37315.58128

PM7_Dipole_Debye 4.26085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.015

PM7_LUMO_Energy_ev 0.598

PM7_COSMO_Area_square_ang 395.45

PM7_COSMO_Volue_cubic_ang 503.1

PM7_Electron_Affinity_ev -0.598

PM7_Ionization_Energy_ev 10.015

PM7_Energy_Gap_ev 10.613

PM7_Global_Hardness_ev 5.3065

PM7_Global_Softness_ev 0.1884481296523132

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.326625

PM7_Electrophilicity_ev 2.088944902478093

OPENEYE_Name (3~{R},7~{R},11~{R},15~{R})-1,11,16-trihydroxy-3,7,11,15-tetramethyl-hexadecan-4-one

SMILES C(=O)(CCC(C)CCCC(C)(CCCC(C)CO)O)C(C)CCO

Canonical_SMILES OCC[C@H](C(=O)CC[C@@H](CCC[C@](CCC[C@H](CO)C)(O)C)C)C

InChI 1/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3

InChI_3D 1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3/t16-,17-,18-,20-/m1/s1

AuxInfo 1/0/N:3,4,2,5,8,9,10,11,7,6,14,12,13,15,16,18,19,17,1,20,22,23,21,24/rA:64cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;;s8;s9;s8;s9;;s14;;s1s2s14;s3s7s10;s4s11s16;s5s12s13;d1;s15;s16;s20;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;s24;/rC:;-1,1.7321,0;-.634,-3.0981,0;-7.1962,-.4641,0;-3.7321,-2.4641,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-4.3301,0;-5.9641,-2.3301,0;-2,-3.4641,0;-6.8301,-1.8301,0;-3.366,-3.8301,0;-5.0981,-2.8301,0;.366,1.366,0;1.2321,1.866,0;-8.5622,-.8301,0;-.5,.866,0;-1.5,-2.5981,0;-7.6962,-1.3301,0;-4.2321,-3.3301,0;1,0,0;2.0981,2.366,0;-9.4282,-.3301,0;-4.7321,-4.1962,0;-1.433,1.4821,0;-1.25,2.1651,0;-.567,1.9821,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-7.6292,-.2141,0;-6.7631,-.7141,0;-6.9462,-.0311,0;-4.1651,-2.2141,0;-3.299,-2.7141,0;-3.4821,-2.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.75,-4.7631,0;-2.067,-4.5801,0;-5.7141,-1.8971,0;-6.2141,-2.7631,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.0801,-2.2631,0;-6.5801,-1.3971,0;-3.616,-4.2631,0;-3.116,-3.3971,0;-4.8481,-2.3971,0;-5.3481,-3.2631,0;.116,1.799,0;.616,.933,0;1.4821,1.433,0;.9821,2.299,0;-8.8122,-1.2631,0;-8.3122,-.3971,0;-.933,.616,0;-1.933,-2.3481,0;-7.9462,-1.7631,0;2.5311,2.116,0;-9.8612,-.5801,0;-4.4821,-4.6292,0;

Duplicates ChEBI48925;ChEBI48936_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48925.sdf

Formula	C₂₀H₄₀O₄
MW	344.53
InChIKey	KVWYIWRSDKQRFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.7103
PSA	77.76
MR	101.977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.58201
PM7_Total_Energy_ev	-4179.92115
PM7_Electronic_Energy_ev	-37315.58128
PM7_Dipole_Debye	4.26085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.015
PM7_LUMO_Energy_ev	0.598
PM7_COSMO_Area_square_ang	395.45
PM7_COSMO_Volue_cubic_ang	503.1
PM7_Electron_Affinity_ev	-0.598
PM7_Ionization_Energy_ev	10.015
PM7_Energy_Gap_ev	10.613
PM7_Global_Hardness_ev	5.3065
PM7_Global_Softness_ev	0.1884481296523132
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.326625
PM7_Electrophilicity_ev	2.088944902478093
OPENEYE_Name	(3~{R},7~{R},11~{R},15~{R})-1,11,16-trihydroxy-3,7,11,15-tetramethyl-hexadecan-4-one
SMILES	C(=O)(CCC(C)CCCC(C)(CCCC(C)CO)O)C(C)CCO
Canonical_SMILES	OCC[C@H](C(=O)CC[C@@H](CCC[C@](CCC[C@H](CO)C)(O)C)C)C
InChI	1/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3
InChI_3D	1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3/t16-,17-,18-,20-/m1/s1
AuxInfo	1/0/N:3,4,2,5,8,9,10,11,7,6,14,12,13,15,16,18,19,17,1,20,22,23,21,24/rA:64cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;;s8;s9;s8;s9;;s14;;s1s2s14;s3s7s10;s4s11s16;s5s12s13;d1;s15;s16;s20;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;s24;/rC:;-1,1.7321,0;-.634,-3.0981,0;-7.1962,-.4641,0;-3.7321,-2.4641,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-4.3301,0;-5.9641,-2.3301,0;-2,-3.4641,0;-6.8301,-1.8301,0;-3.366,-3.8301,0;-5.0981,-2.8301,0;.366,1.366,0;1.2321,1.866,0;-8.5622,-.8301,0;-.5,.866,0;-1.5,-2.5981,0;-7.6962,-1.3301,0;-4.2321,-3.3301,0;1,0,0;2.0981,2.366,0;-9.4282,-.3301,0;-4.7321,-4.1962,0;-1.433,1.4821,0;-1.25,2.1651,0;-.567,1.9821,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-7.6292,-.2141,0;-6.7631,-.7141,0;-6.9462,-.0311,0;-4.1651,-2.2141,0;-3.299,-2.7141,0;-3.4821,-2.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.75,-4.7631,0;-2.067,-4.5801,0;-5.7141,-1.8971,0;-6.2141,-2.7631,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.0801,-2.2631,0;-6.5801,-1.3971,0;-3.616,-4.2631,0;-3.116,-3.3971,0;-4.8481,-2.3971,0;-5.3481,-3.2631,0;.116,1.799,0;.616,.933,0;1.4821,1.433,0;.9821,2.299,0;-8.8122,-1.2631,0;-8.3122,-.3971,0;-.933,.616,0;-1.933,-2.3481,0;-7.9462,-1.7631,0;2.5311,2.116,0;-9.8612,-.5801,0;-4.4821,-4.6292,0;
Duplicates	ChEBI48925;ChEBI48936_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48925.sdf