CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179666 (95627)

Formula C₂₀H₃₈O

MW 294.52

InChIKey WJLJKNYXWACGHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 17

Unbranched_Chain 21

Chiral_Centers 0

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 7.76

logP 7.003

PSA 17.07

MR 97.98

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.32291

PM7_Total_Energy_ev -3266.18565

PM7_Electronic_Energy_ev -26043.63858

PM7_Dipole_Debye 3.11807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev 0.612

PM7_COSMO_Area_square_ang 406.66

PM7_COSMO_Volue_cubic_ang 459.07

PM7_Electron_Affinity_ev -0.612

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 10.234

PM7_Global_Hardness_ev 5.117

PM7_Global_Softness_ev 0.19542700801250734

PM7_Chemical_Potential_ev -4.505

PM7_Electronigativity_ev 4.505

PM7_Back_Donation_Energy_ev -1.27925

PM7_Electrophilicity_ev 1.9830980066445183

OPENEYE_Name (~{Z})-icos-11-enal

SMILES C(=CCCCCCCCCCC=O)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC=O

InChI 1/C20H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h9-10,20H,2-8,11-19H2,1H3

InChI_3D 1S/C20H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h9-10,20H,2-8,11-19H2,1H3/b10-9-

AuxInfo 1/0/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,19,15,11,7,3,21/rA:59nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18s19;d3;s1;s2;s3;s4;s4;s4;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;s17;s18;s18;s19;s19;s20;s20;/rC:;-.5,-.866,0;4.5,-9.5263,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;4,-10.3923,0;.5,0,0;-1,-.866,0;5,-9.5263,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;

Duplicates ChEBI179666

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179666.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179666.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179666.sdf

Formula	C₂₀H₃₈O
MW	294.52
InChIKey	WJLJKNYXWACGHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	17
Unbranched_Chain	21
Chiral_Centers	0
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	7.76
logP	7.003
PSA	17.07
MR	97.98
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.32291
PM7_Total_Energy_ev	-3266.18565
PM7_Electronic_Energy_ev	-26043.63858
PM7_Dipole_Debye	3.11807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	0.612
PM7_COSMO_Area_square_ang	406.66
PM7_COSMO_Volue_cubic_ang	459.07
PM7_Electron_Affinity_ev	-0.612
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	10.234
PM7_Global_Hardness_ev	5.117
PM7_Global_Softness_ev	0.19542700801250734
PM7_Chemical_Potential_ev	-4.505
PM7_Electronigativity_ev	4.505
PM7_Back_Donation_Energy_ev	-1.27925
PM7_Electrophilicity_ev	1.9830980066445183
OPENEYE_Name	(~{Z})-icos-11-enal
SMILES	C(=CCCCCCCCCCC=O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC=O
InChI	1/C20H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h9-10,20H,2-8,11-19H2,1H3
InChI_3D	1S/C20H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h9-10,20H,2-8,11-19H2,1H3/b10-9-
AuxInfo	1/0/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,19,15,11,7,3,21/rA:59nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18s19;d3;s1;s2;s3;s4;s4;s4;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;s17;s18;s18;s19;s19;s20;s20;/rC:;-.5,-.866,0;4.5,-9.5263,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;4,-10.3923,0;.5,0,0;-1,-.866,0;5,-9.5263,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;
Duplicates	ChEBI179666
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179666.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179666.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179666.sdf