CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186758 (101252)

Formula C₁₄H₂₈O

MW 212.37

InChIKey YGHAIPJLMYTNAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 15

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 4.71

logP 4.4558

PSA 20.23

MR 70.0998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.67689

PM7_Total_Energy_ev -2393.90138

PM7_Electronic_Energy_ev -15093.89291

PM7_Dipole_Debye 1.97325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev 1.183

PM7_COSMO_Area_square_ang 322.68

PM7_COSMO_Volue_cubic_ang 324.2

PM7_Electron_Affinity_ev -1.183

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 10.825

PM7_Global_Hardness_ev 5.4125

PM7_Global_Softness_ev 0.18475750577367206

PM7_Chemical_Potential_ev -4.2295

PM7_Electronigativity_ev 4.2295

PM7_Back_Donation_Energy_ev -1.353125

PM7_Electrophilicity_ev 1.6525330484988452

OPENEYE_Name (~{E})-tetradec-11-en-1-ol

SMILES C(=CCCCCCCCCCCO)CC

Canonical_SMILES OCCCCCCCCCC/C=C/CC

InChI 1/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-4,15H,2,5-14H2,1H3

InChI_3D 1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-4,15H,2,5-14H2,1H3/b4-3+

AuxInfo 1/0/N:3,4,1,2,5,6,7,8,9,10,11,12,13,14,15/rA:43nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1s3;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-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;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.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;5.5,-10.3923,0;

Duplicates ChEBI186758

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186758.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186758.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186758.sdf

Formula	C₁₄H₂₈O
MW	212.37
InChIKey	YGHAIPJLMYTNAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	15
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	4.71
logP	4.4558
PSA	20.23
MR	70.0998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.67689
PM7_Total_Energy_ev	-2393.90138
PM7_Electronic_Energy_ev	-15093.89291
PM7_Dipole_Debye	1.97325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	1.183
PM7_COSMO_Area_square_ang	322.68
PM7_COSMO_Volue_cubic_ang	324.2
PM7_Electron_Affinity_ev	-1.183
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	10.825
PM7_Global_Hardness_ev	5.4125
PM7_Global_Softness_ev	0.18475750577367206
PM7_Chemical_Potential_ev	-4.2295
PM7_Electronigativity_ev	4.2295
PM7_Back_Donation_Energy_ev	-1.353125
PM7_Electrophilicity_ev	1.6525330484988452
OPENEYE_Name	(~{E})-tetradec-11-en-1-ol
SMILES	C(=CCCCCCCCCCCO)CC
Canonical_SMILES	OCCCCCCCCCC/C=C/CC
InChI	1/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-4,15H,2,5-14H2,1H3
InChI_3D	1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-4,15H,2,5-14H2,1H3/b4-3+
AuxInfo	1/0/N:3,4,1,2,5,6,7,8,9,10,11,12,13,14,15/rA:43nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1s3;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-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;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.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;5.5,-10.3923,0;
Duplicates	ChEBI186758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186758.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186758.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186758.sdf