CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179678 (95635)

Formula C₁₆H₃₀O

MW 238.41

InChIKey ZWMPSFHVSWYKPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 17

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 0

XLogP3 0

XLogP 4.63

logP 5.012

PSA 20.23

MR 79.2398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.17593

PM7_Total_Energy_ev -2666.01074

PM7_Electronic_Energy_ev -18575.16122

PM7_Dipole_Debye 1.53484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev 1.004

PM7_COSMO_Area_square_ang 349.2

PM7_COSMO_Volue_cubic_ang 367.16

PM7_Electron_Affinity_ev -1.004

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 10.526

PM7_Global_Hardness_ev 5.263

PM7_Global_Softness_ev 0.19000570017100513

PM7_Chemical_Potential_ev -4.259

PM7_Electronigativity_ev 4.259

PM7_Back_Donation_Energy_ev -1.31575

PM7_Electrophilicity_ev 1.723264392931788

OPENEYE_Name (7~{Z},11~{Z})-hexadeca-7,11-dien-1-ol

SMILES C(=CCCCC)CCC=CCCCCCCO

Canonical_SMILES CCCC/C=CCC/C=CCCCCCCO

InChI 1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3

InChI_3D 1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3/b6-5-,10-9-

AuxInfo 1/0/N:5,10,11,8,3,1,6,7,2,4,9,12,13,14,15,16,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1;s2s6;s3;s4;s5;s8s10;s9;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;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;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1.5,-4.3301,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;1,-3.4641,0;.5,-2.5981,0;-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;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-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;-5,9.5263,0;

Duplicates ChEBI179678;ChEBI179680;ChEBI179691

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179678.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	ZWMPSFHVSWYKPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	17
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	0
XLogP3	0
XLogP	4.63
logP	5.012
PSA	20.23
MR	79.2398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.17593
PM7_Total_Energy_ev	-2666.01074
PM7_Electronic_Energy_ev	-18575.16122
PM7_Dipole_Debye	1.53484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	1.004
PM7_COSMO_Area_square_ang	349.2
PM7_COSMO_Volue_cubic_ang	367.16
PM7_Electron_Affinity_ev	-1.004
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	10.526
PM7_Global_Hardness_ev	5.263
PM7_Global_Softness_ev	0.19000570017100513
PM7_Chemical_Potential_ev	-4.259
PM7_Electronigativity_ev	4.259
PM7_Back_Donation_Energy_ev	-1.31575
PM7_Electrophilicity_ev	1.723264392931788
OPENEYE_Name	(7~{Z},11~{Z})-hexadeca-7,11-dien-1-ol
SMILES	C(=CCCCC)CCC=CCCCCCCO
Canonical_SMILES	CCCC/C=CCC/C=CCCCCCCO
InChI	1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3
InChI_3D	1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3/b6-5-,10-9-
AuxInfo	1/0/N:5,10,11,8,3,1,6,7,2,4,9,12,13,14,15,16,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1;s2s6;s3;s4;s5;s8s10;s9;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;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;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1.5,-4.3301,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;1,-3.4641,0;.5,-2.5981,0;-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;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-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;-5,9.5263,0;
Duplicates	ChEBI179678;ChEBI179680;ChEBI179691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179678.sdf