CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179360 (95359)

Formula C₁₆H₃₂O

MW 240.43

InChIKey KKGMASVOOYPIGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

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 5.69

logP 5.236

PSA 20.23

MR 79.7138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.40099

PM7_Total_Energy_ev -2693.77009

PM7_Electronic_Energy_ev -19861.37669

PM7_Dipole_Debye 1.81983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev 1.204

PM7_COSMO_Area_square_ang 345.55

PM7_COSMO_Volue_cubic_ang 376.87

PM7_Electron_Affinity_ev -1.204

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 10.789

PM7_Global_Hardness_ev 5.3945

PM7_Global_Softness_ev 0.18537399202891836

PM7_Chemical_Potential_ev -4.1905

PM7_Electronigativity_ev 4.1905

PM7_Back_Donation_Energy_ev -1.348625

PM7_Electrophilicity_ev 1.6276105524144961

OPENEYE_Name (~{E})-hexadec-7-en-1-ol

SMILES C(=CCCCCCCO)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=C/CCCCCCO

InChI 1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,17H,2-8,11-16H2,1H3

InChI_3D 1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,17H,2-8,11-16H2,1H3/b10-9+

AuxInfo 1/0/N:3,6,9,12,13,10,7,4,1,2,5,8,11,14,15,16,17/rA:49nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;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;/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;.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;3.5,-6.9282,0;

Duplicates ChEBI179360;ChEBI179363

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179360.sdf

Formula	C₁₆H₃₂O
MW	240.43
InChIKey	KKGMASVOOYPIGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
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	5.69
logP	5.236
PSA	20.23
MR	79.7138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.40099
PM7_Total_Energy_ev	-2693.77009
PM7_Electronic_Energy_ev	-19861.37669
PM7_Dipole_Debye	1.81983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	1.204
PM7_COSMO_Area_square_ang	345.55
PM7_COSMO_Volue_cubic_ang	376.87
PM7_Electron_Affinity_ev	-1.204
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	10.789
PM7_Global_Hardness_ev	5.3945
PM7_Global_Softness_ev	0.18537399202891836
PM7_Chemical_Potential_ev	-4.1905
PM7_Electronigativity_ev	4.1905
PM7_Back_Donation_Energy_ev	-1.348625
PM7_Electrophilicity_ev	1.6276105524144961
OPENEYE_Name	(~{E})-hexadec-7-en-1-ol
SMILES	C(=CCCCCCCO)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C/CCCCCCO
InChI	1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,17H,2-8,11-16H2,1H3
InChI_3D	1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,17H,2-8,11-16H2,1H3/b10-9+
AuxInfo	1/0/N:3,6,9,12,13,10,7,4,1,2,5,8,11,14,15,16,17/rA:49nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;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;/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;.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;3.5,-6.9282,0;
Duplicates	ChEBI179360;ChEBI179363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179360.sdf