CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187940_s0 (102308)

Formula C₁₇H₃₂O

MW 252.44

InChIKey HSGUJTMCFWXGAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.03

logP 5.6886

PSA 17.07

MR 83.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.8996

PM7_Total_Energy_ev -2816.33347

PM7_Electronic_Energy_ev -21918.60882

PM7_Dipole_Debye 2.79938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev 0.621

PM7_COSMO_Area_square_ang 330.92

PM7_COSMO_Volue_cubic_ang 396.18

PM7_Electron_Affinity_ev -0.621

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 10.174

PM7_Global_Hardness_ev 5.087

PM7_Global_Softness_ev 0.19657951641438962

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.27175

PM7_Electrophilicity_ev 1.9604045606447809

OPENEYE_Name (~{E},14~{R})-14-methylhexadec-8-enal

SMILES C(=CCCCCC(C)CC)CCCCCCC=O

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

InChI 1/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,16-17H,3-4,6,8-15H2,1-2H3

InChI_3D 1S/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,16-17H,3-4,6,8-15H2,1-2H3/b7-5+/t17-/m1/s1

AuxInfo 1/0/N:4,5,9,6,1,10,2,13,7,15,11,12,14,8,16,3,17,18/rA:50cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s6;s7;s8;s10;s11;s12s13;s14;s5s9s16;d3;s1;s2;s3;s4;s4;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;-3.5,6.0622,0;-7.5,-.866,0;-5.5,-1.866,0;-.5,.866,0;-1.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2.5,4.3301,0;-1.5,2.5981,0;-3.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,-.866,0;-3,6.9282,0;.5,0,0;-.25,-1.299,0;-4,6.0622,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-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;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.5,-.366,0;

Duplicates ChEBI187940_s0;ChEBI188027

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187940_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187940_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187940_s0.sdf

Formula	C₁₇H₃₂O
MW	252.44
InChIKey	HSGUJTMCFWXGAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.03
logP	5.6886
PSA	17.07
MR	83.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.8996
PM7_Total_Energy_ev	-2816.33347
PM7_Electronic_Energy_ev	-21918.60882
PM7_Dipole_Debye	2.79938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	0.621
PM7_COSMO_Area_square_ang	330.92
PM7_COSMO_Volue_cubic_ang	396.18
PM7_Electron_Affinity_ev	-0.621
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	10.174
PM7_Global_Hardness_ev	5.087
PM7_Global_Softness_ev	0.19657951641438962
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.27175
PM7_Electrophilicity_ev	1.9604045606447809
OPENEYE_Name	(~{E},14~{R})-14-methylhexadec-8-enal
SMILES	C(=CCCCCC(C)CC)CCCCCCC=O
Canonical_SMILES	O=CCCCCCC/C=C/CCCC[C@@H](CC)C
InChI	1/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,16-17H,3-4,6,8-15H2,1-2H3
InChI_3D	1S/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,16-17H,3-4,6,8-15H2,1-2H3/b7-5+/t17-/m1/s1
AuxInfo	1/0/N:4,5,9,6,1,10,2,13,7,15,11,12,14,8,16,3,17,18/rA:50cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s6;s7;s8;s10;s11;s12s13;s14;s5s9s16;d3;s1;s2;s3;s4;s4;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;-3.5,6.0622,0;-7.5,-.866,0;-5.5,-1.866,0;-.5,.866,0;-1.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2.5,4.3301,0;-1.5,2.5981,0;-3.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,-.866,0;-3,6.9282,0;.5,0,0;-.25,-1.299,0;-4,6.0622,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-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;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.5,-.366,0;
Duplicates	ChEBI187940_s0;ChEBI188027
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187940_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187940_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187940_s0.sdf