CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178684_s0 (94795)

Formula C₂₀H₄₀O

MW 296.54

InChIKey LISGFRBQPTUNBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.86

logP 6.6506

PSA 17.07

MR 98.454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.04528

PM7_Total_Energy_ev -3293.78509

PM7_Electronic_Energy_ev -27798.34432

PM7_Dipole_Debye 2.88151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.047

PM7_LUMO_Energy_ev 0.695

PM7_COSMO_Area_square_ang 396.13

PM7_COSMO_Volue_cubic_ang 466.07

PM7_Electron_Affinity_ev -0.695

PM7_Ionization_Energy_ev 10.047

PM7_Energy_Gap_ev 10.742

PM7_Global_Hardness_ev 5.371

PM7_Global_Softness_ev 0.1861850679575498

PM7_Chemical_Potential_ev -4.676

PM7_Electronigativity_ev 4.676

PM7_Back_Donation_Energy_ev -1.34275

PM7_Electrophilicity_ev 2.0354660212250977

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

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

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

InChI 1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h16-20H,6-15H2,1-5H3

InChI_3D 1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h16-20H,6-15H2,1-5H3/t18-,19-,20-/m1/s1

AuxInfo 1/0/N:2,3,5,6,4,8,10,9,11,13,15,16,14,12,7,1,17,19,20,18,21/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;;s8;s9;s8;s9;s10;s10;s2s3s11;s4s7s12;s5s13s15;s6s14s16;d1;s1;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;1,0,0;-.25,.433,0;-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 ChEBI178684_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178684_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178684_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178684_s0.sdf

Formula	C₂₀H₄₀O
MW	296.54
InChIKey	LISGFRBQPTUNBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.86
logP	6.6506
PSA	17.07
MR	98.454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.04528
PM7_Total_Energy_ev	-3293.78509
PM7_Electronic_Energy_ev	-27798.34432
PM7_Dipole_Debye	2.88151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.047
PM7_LUMO_Energy_ev	0.695
PM7_COSMO_Area_square_ang	396.13
PM7_COSMO_Volue_cubic_ang	466.07
PM7_Electron_Affinity_ev	-0.695
PM7_Ionization_Energy_ev	10.047
PM7_Energy_Gap_ev	10.742
PM7_Global_Hardness_ev	5.371
PM7_Global_Softness_ev	0.1861850679575498
PM7_Chemical_Potential_ev	-4.676
PM7_Electronigativity_ev	4.676
PM7_Back_Donation_Energy_ev	-1.34275
PM7_Electrophilicity_ev	2.0354660212250977
OPENEYE_Name	(3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecanal
SMILES	C(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	O=CC[C@@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
InChI	1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h16-20H,6-15H2,1-5H3
InChI_3D	1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h16-20H,6-15H2,1-5H3/t18-,19-,20-/m1/s1
AuxInfo	1/0/N:2,3,5,6,4,8,10,9,11,13,15,16,14,12,7,1,17,19,20,18,21/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;;s8;s9;s8;s9;s10;s10;s2s3s11;s4s7s12;s5s13s15;s6s14s16;d1;s1;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;1,0,0;-.25,.433,0;-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	ChEBI178684_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178684_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178684_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178684_s0.sdf