CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17327 (6309)

Formula C₂₀H₄₀O

MW 296.54

InChIKey BOTWFXYSPFMFNR-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 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.92

logP 6.3641

PSA 20.23

MR 98.9418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.58083

PM7_Total_Energy_ev -3293.60689

PM7_Electronic_Energy_ev -26607.53825

PM7_Dipole_Debye 2.31303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev 1.047

PM7_COSMO_Area_square_ang 416.22

PM7_COSMO_Volue_cubic_ang 460.54

PM7_Electron_Affinity_ev -1.047

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 10.511

PM7_Global_Hardness_ev 5.2555

PM7_Global_Softness_ev 0.19027685282085435

PM7_Chemical_Potential_ev -4.2085

PM7_Electronigativity_ev 4.2085

PM7_Back_Donation_Energy_ev -1.313875

PM7_Electrophilicity_ev 1.6850415992769479

OPENEYE_Name (~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-en-1-ol

SMILES C(=C(C)CCCC(C)CCCC(C)CCCC(C)C)CO

Canonical_SMILES OC/C=C(/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/h15,17-19,21H,6-14,16H2,1-5H3

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/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

AuxInfo 1/0/N:4,5,7,6,3,11,12,10,14,15,17,16,13,9,1,8,18,20,19,2,21/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;;;s1;s2;s9;;;s10;s11;s11;s12;s12;s4s5s14;s6s13s16;s7s15s17;s8;s1;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;s17;s18;s19;s20;s21;/rC:;-.5,-.866,0;-1.5,-.866,0;6.366,-10.7583,0;6,-12.1244,0;.634,-4.8301,0;2.634,-8.2942,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;2.5,-6.0622,0;1,-3.4641,0;5,-10.3923,0;4,-8.6603,0;2,-5.1962,0;3,-6.9282,0;5.5,-11.2583,0;1.5,-4.3301,0;3.5,-7.7942,0;-1,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;6.116,-10.3253,0;6.616,-11.1913,0;6.799,-10.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.25,-12.5574,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;5.433,-10.1423,0;4.567,-10.6423,0;3.567,-8.9103,0;4.433,-8.4103,0;1.567,-5.4462,0;2.433,-4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;5.067,-11.5083,0;1.933,-4.0801,0;3.933,-7.5442,0;-1.5,1.7321,0;

Duplicates ChEBI17327;ChEBI140431

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17327.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17327.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17327.sdf

Formula	C₂₀H₄₀O
MW	296.54
InChIKey	BOTWFXYSPFMFNR-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	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.92
logP	6.3641
PSA	20.23
MR	98.9418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.58083
PM7_Total_Energy_ev	-3293.60689
PM7_Electronic_Energy_ev	-26607.53825
PM7_Dipole_Debye	2.31303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	1.047
PM7_COSMO_Area_square_ang	416.22
PM7_COSMO_Volue_cubic_ang	460.54
PM7_Electron_Affinity_ev	-1.047
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	10.511
PM7_Global_Hardness_ev	5.2555
PM7_Global_Softness_ev	0.19027685282085435
PM7_Chemical_Potential_ev	-4.2085
PM7_Electronigativity_ev	4.2085
PM7_Back_Donation_Energy_ev	-1.313875
PM7_Electrophilicity_ev	1.6850415992769479
OPENEYE_Name	(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-en-1-ol
SMILES	C(=C(C)CCCC(C)CCCC(C)CCCC(C)C)CO
Canonical_SMILES	OC/C=C(/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/h15,17-19,21H,6-14,16H2,1-5H3
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/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
AuxInfo	1/0/N:4,5,7,6,3,11,12,10,14,15,17,16,13,9,1,8,18,20,19,2,21/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;;;s1;s2;s9;;;s10;s11;s11;s12;s12;s4s5s14;s6s13s16;s7s15s17;s8;s1;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;s17;s18;s19;s20;s21;/rC:;-.5,-.866,0;-1.5,-.866,0;6.366,-10.7583,0;6,-12.1244,0;.634,-4.8301,0;2.634,-8.2942,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;2.5,-6.0622,0;1,-3.4641,0;5,-10.3923,0;4,-8.6603,0;2,-5.1962,0;3,-6.9282,0;5.5,-11.2583,0;1.5,-4.3301,0;3.5,-7.7942,0;-1,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;6.116,-10.3253,0;6.616,-11.1913,0;6.799,-10.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.25,-12.5574,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;5.433,-10.1423,0;4.567,-10.6423,0;3.567,-8.9103,0;4.433,-8.4103,0;1.567,-5.4462,0;2.433,-4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;5.067,-11.5083,0;1.933,-4.0801,0;3.933,-7.5442,0;-1.5,1.7321,0;
Duplicates	ChEBI17327;ChEBI140431
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17327.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17327.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17327.sdf