CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34116_s0 (10684)

Formula C₂₁H₄₂O₃

MW 342.56

InChIKey NRWMBHYHFFGEEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 21

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.01

logP 5.3937

PSA 49.69

MR 105.996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.04738

PM7_Total_Energy_ev -4033.54766

PM7_Electronic_Energy_ev -35846.58347

PM7_Dipole_Debye 4.12713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev 1.204

PM7_COSMO_Area_square_ang 410.48

PM7_COSMO_Volue_cubic_ang 516.41

PM7_Electron_Affinity_ev -1.204

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 10.795

PM7_Global_Hardness_ev 5.3975

PM7_Global_Softness_ev 0.18527095877721167

PM7_Chemical_Potential_ev -4.1935

PM7_Electronigativity_ev 4.1935

PM7_Back_Donation_Energy_ev -1.349375

PM7_Electrophilicity_ev 1.6290358730893932

OPENEYE_Name (2~{R})-3-[(~{Z})-octadec-9-enoxy]propane-1,2-diol

SMILES C(=CCCCCCCCCOCC(CO)O)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCOC[C@@H](CO)O

InChI 1/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3

InChI_3D 1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-/t21-/m1/s1

AuxInfo 1/0/N:3,6,9,12,13,10,7,4,1,2,5,8,11,14,15,16,17,18,19,20,21,22,23,24/rA:66cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;s17;;;s19s20;s19;s21;s18s20;s1;s2;s3;s3;s3;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;s21;s22;s23;/rC:;-.5,-.866,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;5.5,-11.2583,0;4.5,-9.5263,0;5,-10.3923,0;6,-12.1244,0;4.134,-10.8923,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-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;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-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;-2.067,4.5801,0;-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;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;5.933,-11.0083,0;5.067,-11.5083,0;4.067,-9.7763,0;4.933,-9.2763,0;5.433,-10.1423,0;6.5,-12.1244,0;4.134,-11.3923,0;

Duplicates ChEBI34116_s0;ChEBI74002

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34116_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34116_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34116_s0.sdf

Formula	C₂₁H₄₂O₃
MW	342.56
InChIKey	NRWMBHYHFFGEEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	21
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.01
logP	5.3937
PSA	49.69
MR	105.996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.04738
PM7_Total_Energy_ev	-4033.54766
PM7_Electronic_Energy_ev	-35846.58347
PM7_Dipole_Debye	4.12713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	1.204
PM7_COSMO_Area_square_ang	410.48
PM7_COSMO_Volue_cubic_ang	516.41
PM7_Electron_Affinity_ev	-1.204
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	10.795
PM7_Global_Hardness_ev	5.3975
PM7_Global_Softness_ev	0.18527095877721167
PM7_Chemical_Potential_ev	-4.1935
PM7_Electronigativity_ev	4.1935
PM7_Back_Donation_Energy_ev	-1.349375
PM7_Electrophilicity_ev	1.6290358730893932
OPENEYE_Name	(2~{R})-3-[(~{Z})-octadec-9-enoxy]propane-1,2-diol
SMILES	C(=CCCCCCCCCOCC(CO)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCOC[C@@H](CO)O
InChI	1/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3
InChI_3D	1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-/t21-/m1/s1
AuxInfo	1/0/N:3,6,9,12,13,10,7,4,1,2,5,8,11,14,15,16,17,18,19,20,21,22,23,24/rA:66cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;s17;;;s19s20;s19;s21;s18s20;s1;s2;s3;s3;s3;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;s21;s22;s23;/rC:;-.5,-.866,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;5.5,-11.2583,0;4.5,-9.5263,0;5,-10.3923,0;6,-12.1244,0;4.134,-10.8923,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-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;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-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;-2.067,4.5801,0;-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;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;5.933,-11.0083,0;5.067,-11.5083,0;4.067,-9.7763,0;4.933,-9.2763,0;5.433,-10.1423,0;6.5,-12.1244,0;4.134,-11.3923,0;
Duplicates	ChEBI34116_s0;ChEBI74002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34116_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34116_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34116_s0.sdf