CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37257_s0 (12031)

Formula C₂₀H₃₉O₂

MW 311.53

InChIKey RLCKHJSFHOZMDR-LJJCLTMANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.91

logP 6.5363

PSA 37.3

MR 100.026

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.22885

PM7_Total_Energy_ev -3577.75998

PM7_Electronic_Energy_ev -29697.69121

PM7_Dipole_Debye 29.2225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.306

PM7_LUMO_Energy_ev 5.379

PM7_COSMO_Area_square_ang 413.14

PM7_COSMO_Volue_cubic_ang 474.46

PM7_Electron_Affinity_ev -5.379

PM7_Ionization_Energy_ev 4.306

PM7_Energy_Gap_ev 9.685

PM7_Global_Hardness_ev 4.8425

PM7_Global_Softness_ev 0.20650490449148168

PM7_Chemical_Potential_ev 0.5365

PM7_Electronigativity_ev -0.5365

PM7_Back_Donation_Energy_ev -1.210625

PM7_Electrophilicity_ev 0.029719385647909137

OPENEYE_Name (3~{R},7~{S},11~{S})-3,7,11,15-tetramethylhexadecanoate

SMILES C(=O)(CC(C)CCCC(C)CCCC(C)CCCC(C)C)[O-]

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

InChI 1/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1/fC20H39O2/q-1

InChI_3D 1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19+/m0/s1

AuxInfo 1/1/N:2,3,5,6,4,8,10,9,11,13,15,16,14,12,7,17,19,20,18,1,21,22/E:(1,2)(21,22)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;;s8;s9;s8;s9;s10;s10;s2s3s11;s4s7s12;s5s13s15;s6s14s16;s1;d1;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;s16;s17;s18;s19;s20;/rC:;-7.866,-11.6244,0;-7.5,-12.9904,0;-1.866,-1.2321,0;-4.134,-9.1603,0;-3.866,-4.6962,0;-.5,-.866,0;-6,-10.3923,0;-2,-3.4641,0;-4,-6.9282,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-7,-12.1244,0;-1,-1.7321,0;-5,-8.6603,0;-3,-5.1962,0;-.5,.866,0;1,0,0;-7.616,-11.1913,0;-8.116,-12.0574,0;-8.299,-11.3744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-3.884,-8.7272,0;-4.384,-9.5933,0;-3.701,-9.4103,0;-4.116,-5.1292,0;-3.616,-4.2631,0;-4.299,-4.4462,0;-.933,-.616,0;-.067,-1.116,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.567,-12.3744,0;-.567,-1.9821,0;-5.433,-8.4103,0;-2.567,-5.4462,0;

Duplicates ChEBI37257_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37257_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37257_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37257_s0.sdf

Formula	C₂₀H₃₉O₂
MW	311.53
InChIKey	RLCKHJSFHOZMDR-LJJCLTMANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.91
logP	6.5363
PSA	37.3
MR	100.026
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.22885
PM7_Total_Energy_ev	-3577.75998
PM7_Electronic_Energy_ev	-29697.69121
PM7_Dipole_Debye	29.2225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.306
PM7_LUMO_Energy_ev	5.379
PM7_COSMO_Area_square_ang	413.14
PM7_COSMO_Volue_cubic_ang	474.46
PM7_Electron_Affinity_ev	-5.379
PM7_Ionization_Energy_ev	4.306
PM7_Energy_Gap_ev	9.685
PM7_Global_Hardness_ev	4.8425
PM7_Global_Softness_ev	0.20650490449148168
PM7_Chemical_Potential_ev	0.5365
PM7_Electronigativity_ev	-0.5365
PM7_Back_Donation_Energy_ev	-1.210625
PM7_Electrophilicity_ev	0.029719385647909137
OPENEYE_Name	(3~{R},7~{S},11~{S})-3,7,11,15-tetramethylhexadecanoate
SMILES	C(=O)(CC(C)CCCC(C)CCCC(C)CCCC(C)C)[O-]
Canonical_SMILES	C[C@H](CCC[C@H](CC(=O)O)C)CCC[C@H](CCCC(C)C)C
InChI	1/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1/fC20H39O2/q-1
InChI_3D	1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19+/m0/s1
AuxInfo	1/1/N:2,3,5,6,4,8,10,9,11,13,15,16,14,12,7,17,19,20,18,1,21,22/E:(1,2)(21,22)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;;s8;s9;s8;s9;s10;s10;s2s3s11;s4s7s12;s5s13s15;s6s14s16;s1;d1;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;s16;s17;s18;s19;s20;/rC:;-7.866,-11.6244,0;-7.5,-12.9904,0;-1.866,-1.2321,0;-4.134,-9.1603,0;-3.866,-4.6962,0;-.5,-.866,0;-6,-10.3923,0;-2,-3.4641,0;-4,-6.9282,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-7,-12.1244,0;-1,-1.7321,0;-5,-8.6603,0;-3,-5.1962,0;-.5,.866,0;1,0,0;-7.616,-11.1913,0;-8.116,-12.0574,0;-8.299,-11.3744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-3.884,-8.7272,0;-4.384,-9.5933,0;-3.701,-9.4103,0;-4.116,-5.1292,0;-3.616,-4.2631,0;-4.299,-4.4462,0;-.933,-.616,0;-.067,-1.116,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.567,-12.3744,0;-.567,-1.9821,0;-5.433,-8.4103,0;-2.567,-5.4462,0;
Duplicates	ChEBI37257_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37257_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37257_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37257_s0.sdf