CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18168_s0 (6872)

Formula C₂₀H₃₈O₃

MW 326.52

InChIKey CQJGVSCAFSXDSB-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.44

logP 5.7153

PSA 54.37

MR 100.226

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.16335

PM7_Total_Energy_ev -3857.59379

PM7_Electronic_Energy_ev -30387.66852

PM7_Dipole_Debye 1.24551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.348

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 430.86

PM7_COSMO_Volue_cubic_ang 474.69

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 10.348

PM7_Energy_Gap_ev 9.64

PM7_Global_Hardness_ev 4.82

PM7_Global_Softness_ev 0.2074688796680498

PM7_Chemical_Potential_ev -5.528

PM7_Electronigativity_ev 5.528

PM7_Back_Donation_Energy_ev -1.205

PM7_Electrophilicity_ev 3.169998340248963

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

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

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

InChI 1/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/t16-,17-,18-/m1/s1

AuxInfo 1/1/N:4,5,7,6,3,9,10,8,13,14,16,15,12,11,18,20,19,17,1,2,21,22,23/E:(1,2)(22,23)/F:4,5,7,6,3,9,10,8,13,14,16,15,12,11,18,20,19,17,1,2,21,23,22/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s8;s8;s9;s9;s10;s10;s1s3s11;s4s5s13;s6s12s15;s7s14s16;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;/rC:;-.5,-.866,0;-1.366,.366,0;-4.634,10.0263,0;-4.2679,11.3923,0;1.0981,4.0981,0;-2.634,6.5622,0;1.2321,1.866,0;-2.7679,8.7942,0;-.7679,5.3301,0;.366,1.366,0;.7321,2.7321,0;-3.2679,9.6603,0;-2.2679,7.9282,0;-.2679,4.4641,0;-1.2679,6.1962,0;-.5,.866,0;-3.7679,10.5263,0;.2321,3.5981,0;-1.7679,7.0622,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;-4.384,9.5933,0;-4.884,10.4593,0;-5.067,9.7763,0;-4.701,11.1423,0;-3.8349,11.6423,0;-4.5179,11.8253,0;1.3481,3.6651,0;.8481,4.5311,0;1.5311,4.3481,0;-2.384,6.1292,0;-2.884,6.9952,0;-3.067,6.3122,0;1.4821,1.433,0;1.6651,2.116,0;-2.3349,9.0442,0;-3.201,8.5442,0;-1.201,5.0801,0;-.3349,5.5801,0;.616,.933,0;.116,1.799,0;.299,2.4821,0;1.1651,2.9821,0;-3.701,9.4103,0;-2.8349,9.9103,0;-1.8349,8.1782,0;-2.701,7.6782,0;-.701,4.2141,0;.1651,4.7141,0;-1.701,5.9462,0;-.8349,6.4462,0;-.75,1.299,0;-3.3349,10.7763,0;-.201,3.3481,0;-1.3349,7.3122,0;-.25,-2.1651,0;

Duplicates ChEBI18168_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18168_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18168_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18168_s0.sdf

Formula	C₂₀H₃₈O₃
MW	326.52
InChIKey	CQJGVSCAFSXDSB-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.44
logP	5.7153
PSA	54.37
MR	100.226
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.16335
PM7_Total_Energy_ev	-3857.59379
PM7_Electronic_Energy_ev	-30387.66852
PM7_Dipole_Debye	1.24551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.348
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	430.86
PM7_COSMO_Volue_cubic_ang	474.69
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	10.348
PM7_Energy_Gap_ev	9.64
PM7_Global_Hardness_ev	4.82
PM7_Global_Softness_ev	0.2074688796680498
PM7_Chemical_Potential_ev	-5.528
PM7_Electronigativity_ev	5.528
PM7_Back_Donation_Energy_ev	-1.205
PM7_Electrophilicity_ev	3.169998340248963
OPENEYE_Name	(3~{R},7~{R},11~{R})-3,7,11,15-tetramethyl-2-oxo-hexadecanoic acid
SMILES	C(=O)(C(=O)O)C(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	C[C@@H](CCC[C@H](C(=O)C(=O)O)C)CCC[C@@H](CCCC(C)C)C
InChI	1/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/t16-,17-,18-/m1/s1
AuxInfo	1/1/N:4,5,7,6,3,9,10,8,13,14,16,15,12,11,18,20,19,17,1,2,21,22,23/E:(1,2)(22,23)/F:4,5,7,6,3,9,10,8,13,14,16,15,12,11,18,20,19,17,1,2,21,23,22/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s8;s8;s9;s9;s10;s10;s1s3s11;s4s5s13;s6s12s15;s7s14s16;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;/rC:;-.5,-.866,0;-1.366,.366,0;-4.634,10.0263,0;-4.2679,11.3923,0;1.0981,4.0981,0;-2.634,6.5622,0;1.2321,1.866,0;-2.7679,8.7942,0;-.7679,5.3301,0;.366,1.366,0;.7321,2.7321,0;-3.2679,9.6603,0;-2.2679,7.9282,0;-.2679,4.4641,0;-1.2679,6.1962,0;-.5,.866,0;-3.7679,10.5263,0;.2321,3.5981,0;-1.7679,7.0622,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;-4.384,9.5933,0;-4.884,10.4593,0;-5.067,9.7763,0;-4.701,11.1423,0;-3.8349,11.6423,0;-4.5179,11.8253,0;1.3481,3.6651,0;.8481,4.5311,0;1.5311,4.3481,0;-2.384,6.1292,0;-2.884,6.9952,0;-3.067,6.3122,0;1.4821,1.433,0;1.6651,2.116,0;-2.3349,9.0442,0;-3.201,8.5442,0;-1.201,5.0801,0;-.3349,5.5801,0;.616,.933,0;.116,1.799,0;.299,2.4821,0;1.1651,2.9821,0;-3.701,9.4103,0;-2.8349,9.9103,0;-1.8349,8.1782,0;-2.701,7.6782,0;-.701,4.2141,0;.1651,4.7141,0;-1.701,5.9462,0;-.8349,6.4462,0;-.75,1.299,0;-3.3349,10.7763,0;-.201,3.3481,0;-1.3349,7.3122,0;-.25,-2.1651,0;
Duplicates	ChEBI18168_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18168_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18168_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18168_s0.sdf