CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188047_s0 (102413)

Formula C₁₇H₃₄O

MW 254.46

InChIKey QRFJDYPDABYWFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 14

Chiral_Centers 1

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 5.95

logP 5.482

PSA 20.23

MR 84.5208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.915

PM7_Total_Energy_ev -2843.68566

PM7_Electronic_Energy_ev -21002.36428

PM7_Dipole_Debye 1.79606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev 1.185

PM7_COSMO_Area_square_ang 364.05

PM7_COSMO_Volue_cubic_ang 398.51

PM7_Electron_Affinity_ev -1.185

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 10.795

PM7_Global_Hardness_ev 5.3975

PM7_Global_Softness_ev 0.18527095877721167

PM7_Chemical_Potential_ev -4.2125

PM7_Electronigativity_ev 4.2125

PM7_Back_Donation_Energy_ev -1.349375

PM7_Electrophilicity_ev 1.643831056044465

OPENEYE_Name (~{E},14~{R})-14-methylhexadec-8-en-1-ol

SMILES C(=CCCCCC(C)CC)CCCCCCCO

Canonical_SMILES OCCCCCCC/C=C/CCCC[C@@H](CC)C

InChI 1/C17H34O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,17-18H,3-4,6,8-16H2,1-2H3

InChI_3D 1S/C17H34O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,17-18H,3-4,6,8-16H2,1-2H3/b7-5+/t17-/m1/s1

AuxInfo 1/0/N:3,4,7,5,1,8,2,10,6,12,9,13,11,14,15,16,17,18/rA:52cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s8;s9;s10;s12;s13;s11;s14;s4s7s15;s16;s1;s2;s3;s3;s3;s4;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;s18;/rC:;-.5,-.866,0;-7.5,-.866,0;-5.5,-1.866,0;-.5,.866,0;-1.5,-.866,0;-6.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-4.5,-.866,0;-3.5,6.0622,0;-5.5,-.866,0;-4,6.9282,0;.5,0,0;-.25,-1.299,0;-7.5,-1.366,0;-7.5,-.366,0;-8,-.866,0;-5,-1.866,0;-6,-1.866,0;-5.5,-2.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.5,-1.366,0;-4.5,-.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-5.5,-.366,0;-4.5,6.9282,0;

Duplicates ChEBI188047_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188047_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188047_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188047_s0.sdf

Formula	C₁₇H₃₄O
MW	254.46
InChIKey	QRFJDYPDABYWFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	14
Chiral_Centers	1
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	5.95
logP	5.482
PSA	20.23
MR	84.5208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.915
PM7_Total_Energy_ev	-2843.68566
PM7_Electronic_Energy_ev	-21002.36428
PM7_Dipole_Debye	1.79606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	1.185
PM7_COSMO_Area_square_ang	364.05
PM7_COSMO_Volue_cubic_ang	398.51
PM7_Electron_Affinity_ev	-1.185
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	10.795
PM7_Global_Hardness_ev	5.3975
PM7_Global_Softness_ev	0.18527095877721167
PM7_Chemical_Potential_ev	-4.2125
PM7_Electronigativity_ev	4.2125
PM7_Back_Donation_Energy_ev	-1.349375
PM7_Electrophilicity_ev	1.643831056044465
OPENEYE_Name	(~{E},14~{R})-14-methylhexadec-8-en-1-ol
SMILES	C(=CCCCCC(C)CC)CCCCCCCO
Canonical_SMILES	OCCCCCCC/C=C/CCCC[C@@H](CC)C
InChI	1/C17H34O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,17-18H,3-4,6,8-16H2,1-2H3
InChI_3D	1S/C17H34O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,17-18H,3-4,6,8-16H2,1-2H3/b7-5+/t17-/m1/s1
AuxInfo	1/0/N:3,4,7,5,1,8,2,10,6,12,9,13,11,14,15,16,17,18/rA:52cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s8;s9;s10;s12;s13;s11;s14;s4s7s15;s16;s1;s2;s3;s3;s3;s4;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;s18;/rC:;-.5,-.866,0;-7.5,-.866,0;-5.5,-1.866,0;-.5,.866,0;-1.5,-.866,0;-6.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-4.5,-.866,0;-3.5,6.0622,0;-5.5,-.866,0;-4,6.9282,0;.5,0,0;-.25,-1.299,0;-7.5,-1.366,0;-7.5,-.366,0;-8,-.866,0;-5,-1.866,0;-6,-1.866,0;-5.5,-2.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.5,-1.366,0;-4.5,-.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-5.5,-.366,0;-4.5,6.9282,0;
Duplicates	ChEBI188047_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188047_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188047_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188047_s0.sdf