CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179676 (95633)

Formula C₁₆H₃₀O

MW 238.41

InChIKey WRYCXDWXELTMPO-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 1

XLogP3 0

XLogP 5.45

logP 5.012

PSA 20.23

MR 79.2398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.81356

PM7_Total_Energy_ev -2666.07652

PM7_Electronic_Energy_ev -17666.4829

PM7_Dipole_Debye 2.14786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev 0.207

PM7_COSMO_Area_square_ang 353.97

PM7_COSMO_Volue_cubic_ang 360.22

PM7_Electron_Affinity_ev -0.207

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 2.097408006305033

OPENEYE_Name (4~{E},6~{Z})-hexadeca-4,6-dien-1-ol

SMILES C(=CCCCCCCCCC)C=CCCCO

Canonical_SMILES CCCCCCCCC/C=CC=CCCCO

InChI 1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h10-13,17H,2-9,14-16H2,1H3

InChI_3D 1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h10-13,17H,2-9,14-16H2,1H3/b11-10-,13-12+

AuxInfo 1/0/N:5,8,11,13,15,14,12,9,6,3,1,2,4,7,10,16,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13s14;s10;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:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;4,8.6603,0;0,1.7321,0;-.5,-2.5981,0;3.5,7.7942,0;.5,2.5981,0;-1,-3.4641,0;3,6.9282,0;1,3.4641,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-1.5,-4.3301,0;-2,-5.1962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;2.433,4.9462,0;1.567,5.4462,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.75,-5.6292,0;

Duplicates ChEBI179676

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179676.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	WRYCXDWXELTMPO-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	1
XLogP3	0
XLogP	5.45
logP	5.012
PSA	20.23
MR	79.2398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.81356
PM7_Total_Energy_ev	-2666.07652
PM7_Electronic_Energy_ev	-17666.4829
PM7_Dipole_Debye	2.14786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	0.207
PM7_COSMO_Area_square_ang	353.97
PM7_COSMO_Volue_cubic_ang	360.22
PM7_Electron_Affinity_ev	-0.207
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	2.097408006305033
OPENEYE_Name	(4~{E},6~{Z})-hexadeca-4,6-dien-1-ol
SMILES	C(=CCCCCCCCCC)C=CCCCO
Canonical_SMILES	CCCCCCCCC/C=CC=CCCCO
InChI	1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h10-13,17H,2-9,14-16H2,1H3
InChI_3D	1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h10-13,17H,2-9,14-16H2,1H3/b11-10-,13-12+
AuxInfo	1/0/N:5,8,11,13,15,14,12,9,6,3,1,2,4,7,10,16,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13s14;s10;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:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;4,8.6603,0;0,1.7321,0;-.5,-2.5981,0;3.5,7.7942,0;.5,2.5981,0;-1,-3.4641,0;3,6.9282,0;1,3.4641,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-1.5,-4.3301,0;-2,-5.1962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;2.433,4.9462,0;1.567,5.4462,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.75,-5.6292,0;
Duplicates	ChEBI179676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179676.sdf