CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178682 (94793)

Formula C₂₀H₄₀O

MW 296.54

InChIKey YFYDQSFDJVMUOJ-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 18

Unbranched_Chain 21

Chiral_Centers 0

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 7.67

logP 6.7964

PSA 20.23

MR 98.9418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.58804

PM7_Total_Energy_ev -3293.53685

PM7_Electronic_Energy_ev -25992.32732

PM7_Dipole_Debye 2.04012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev 1.184

PM7_COSMO_Area_square_ang 421.48

PM7_COSMO_Volue_cubic_ang 461.63

PM7_Electron_Affinity_ev -1.184

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 10.794

PM7_Global_Hardness_ev 5.397

PM7_Global_Softness_ev 0.1852881230313137

PM7_Chemical_Potential_ev -4.213

PM7_Electronigativity_ev 4.213

PM7_Back_Donation_Energy_ev -1.34925

PM7_Electrophilicity_ev 1.6443736335000927

OPENEYE_Name (~{Z})-icos-15-en-1-ol

SMILES C(=CCCCCCCCCCCCCCCO)CCCC

Canonical_SMILES OCCCCCCCCCCCCCC/C=CCCCC

InChI 1/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h5-6,21H,2-4,7-20H2,1H3

InChI_3D 1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h5-6,21H,2-4,7-20H2,1H3/b6-5-

AuxInfo 1/0/N:3,6,7,4,1,2,5,8,9,10,11,12,13,14,15,16,17,18,19,20,21/rA:61nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4s6;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;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;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-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;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;6,-12.1244,0;6.5,-12.9904,0;7,-13.8564,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.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;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;5.933,-11.0083,0;5.067,-11.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.933,-12.7404,0;6.067,-13.2404,0;7.5,-13.8564,0;

Duplicates ChEBI178682

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178682.sdf

Formula	C₂₀H₄₀O
MW	296.54
InChIKey	YFYDQSFDJVMUOJ-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	18
Unbranched_Chain	21
Chiral_Centers	0
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	7.67
logP	6.7964
PSA	20.23
MR	98.9418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.58804
PM7_Total_Energy_ev	-3293.53685
PM7_Electronic_Energy_ev	-25992.32732
PM7_Dipole_Debye	2.04012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	1.184
PM7_COSMO_Area_square_ang	421.48
PM7_COSMO_Volue_cubic_ang	461.63
PM7_Electron_Affinity_ev	-1.184
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	10.794
PM7_Global_Hardness_ev	5.397
PM7_Global_Softness_ev	0.1852881230313137
PM7_Chemical_Potential_ev	-4.213
PM7_Electronigativity_ev	4.213
PM7_Back_Donation_Energy_ev	-1.34925
PM7_Electrophilicity_ev	1.6443736335000927
OPENEYE_Name	(~{Z})-icos-15-en-1-ol
SMILES	C(=CCCCCCCCCCCCCCCO)CCCC
Canonical_SMILES	OCCCCCCCCCCCCCC/C=CCCCC
InChI	1/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h5-6,21H,2-4,7-20H2,1H3
InChI_3D	1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h5-6,21H,2-4,7-20H2,1H3/b6-5-
AuxInfo	1/0/N:3,6,7,4,1,2,5,8,9,10,11,12,13,14,15,16,17,18,19,20,21/rA:61nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4s6;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;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;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-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;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;6,-12.1244,0;6.5,-12.9904,0;7,-13.8564,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.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;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;5.933,-11.0083,0;5.067,-11.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.933,-12.7404,0;6.067,-13.2404,0;7.5,-13.8564,0;
Duplicates	ChEBI178682
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178682.sdf