CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18164_s0 (6869)

Formula C₂₀H₄₀O₃

MW 328.53

InChIKey CGKMKXBKVBXUGK-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 5.5071

PSA 57.53

MR 101.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.18968

PM7_Total_Energy_ev -3884.79577

PM7_Electronic_Energy_ev -33854.14211

PM7_Dipole_Debye 3.68296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.806

PM7_LUMO_Energy_ev 0.761

PM7_COSMO_Area_square_ang 394.26

PM7_COSMO_Volue_cubic_ang 497.04

PM7_Electron_Affinity_ev -0.761

PM7_Ionization_Energy_ev 10.806

PM7_Energy_Gap_ev 11.567

PM7_Global_Hardness_ev 5.7835

PM7_Global_Softness_ev 0.1729056799515864

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -1.445875

PM7_Electrophilicity_ev 2.1808166551396213

OPENEYE_Name (2~{S},3~{S},7~{S},11~{S})-2-hydroxy-3,7,11,15-tetramethyl-hexadecanoic acid

SMILES C(=O)(C(C(C)CCCC(C)CCCC(C)CCCC(C)C)O)O

Canonical_SMILES C[C@H](CCC[C@@H]([C@@H](C(=O)O)O)C)CCC[C@H](CCCC(C)C)C

InChI 1/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,19,20,16,1,23,21,22/E:(1,2)(22,23)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,19,20,16,1,23,22,21/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s8;s8;s9;s9;s1;s2s3s10;s4s11s12;s5s13s14;s6s15s16;d1;s1;s16;s2;s2;s2;s3;s3;s3;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;s17;s18;s19;s20;s22;s23;/rC:;-10.1603,2.4019,0;-11.5263,2.0359,0;-6.6962,.4019,0;-4.2321,-3.3301,0;-.134,-2.2321,0;-8.9282,.5359,0;-5.4641,-1.4641,0;-2,-3.4641,0;-9.7942,1.0359,0;-8.0622,.0359,0;-6.3301,-.9641,0;-4.5981,-1.9641,0;-2.866,-2.9641,0;-1.5,-2.5981,0;-.5,-.866,0;-10.6603,1.5359,0;-7.1962,-.4641,0;-3.7321,-2.4641,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-9.7272,2.1519,0;-10.5933,2.6519,0;-9.9103,2.8349,0;-11.2763,2.4689,0;-11.7763,1.6029,0;-11.9593,2.2859,0;-6.2631,.1519,0;-7.1292,.6519,0;-6.4462,.8349,0;-3.799,-3.5801,0;-4.6651,-3.0801,0;-4.4821,-3.7631,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-9.1782,.1029,0;-8.6782,.9689,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-2.25,-3.8971,0;-1.567,-3.7141,0;-9.5442,1.4689,0;-10.0442,.6029,0;-8.3122,-.3971,0;-7.8122,.4689,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-10.9103,1.1029,0;-7.4462,-.8971,0;-3.4821,-2.0311,0;-1.433,-1.4821,0;-.25,1.299,0;-1.366,.134,0;

Duplicates ChEBI18164_s0;ChEBI37258_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18164_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18164_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18164_s0.sdf

Formula	C₂₀H₄₀O₃
MW	328.53
InChIKey	CGKMKXBKVBXUGK-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	5.5071
PSA	57.53
MR	101.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.18968
PM7_Total_Energy_ev	-3884.79577
PM7_Electronic_Energy_ev	-33854.14211
PM7_Dipole_Debye	3.68296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.806
PM7_LUMO_Energy_ev	0.761
PM7_COSMO_Area_square_ang	394.26
PM7_COSMO_Volue_cubic_ang	497.04
PM7_Electron_Affinity_ev	-0.761
PM7_Ionization_Energy_ev	10.806
PM7_Energy_Gap_ev	11.567
PM7_Global_Hardness_ev	5.7835
PM7_Global_Softness_ev	0.1729056799515864
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-1.445875
PM7_Electrophilicity_ev	2.1808166551396213
OPENEYE_Name	(2~{S},3~{S},7~{S},11~{S})-2-hydroxy-3,7,11,15-tetramethyl-hexadecanoic acid
SMILES	C(=O)(C(C(C)CCCC(C)CCCC(C)CCCC(C)C)O)O
Canonical_SMILES	C[C@H](CCC[C@@H]([C@@H](C(=O)O)O)C)CCC[C@H](CCCC(C)C)C
InChI	1/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,19,20,16,1,23,21,22/E:(1,2)(22,23)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,19,20,16,1,23,22,21/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s8;s8;s9;s9;s1;s2s3s10;s4s11s12;s5s13s14;s6s15s16;d1;s1;s16;s2;s2;s2;s3;s3;s3;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;s17;s18;s19;s20;s22;s23;/rC:;-10.1603,2.4019,0;-11.5263,2.0359,0;-6.6962,.4019,0;-4.2321,-3.3301,0;-.134,-2.2321,0;-8.9282,.5359,0;-5.4641,-1.4641,0;-2,-3.4641,0;-9.7942,1.0359,0;-8.0622,.0359,0;-6.3301,-.9641,0;-4.5981,-1.9641,0;-2.866,-2.9641,0;-1.5,-2.5981,0;-.5,-.866,0;-10.6603,1.5359,0;-7.1962,-.4641,0;-3.7321,-2.4641,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-9.7272,2.1519,0;-10.5933,2.6519,0;-9.9103,2.8349,0;-11.2763,2.4689,0;-11.7763,1.6029,0;-11.9593,2.2859,0;-6.2631,.1519,0;-7.1292,.6519,0;-6.4462,.8349,0;-3.799,-3.5801,0;-4.6651,-3.0801,0;-4.4821,-3.7631,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-9.1782,.1029,0;-8.6782,.9689,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-2.25,-3.8971,0;-1.567,-3.7141,0;-9.5442,1.4689,0;-10.0442,.6029,0;-8.3122,-.3971,0;-7.8122,.4689,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-10.9103,1.1029,0;-7.4462,-.8971,0;-3.4821,-2.0311,0;-1.433,-1.4821,0;-.25,1.299,0;-1.366,.134,0;
Duplicates	ChEBI18164_s0;ChEBI37258_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18164_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18164_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18164_s0.sdf