CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17585 (6482)

Formula C₁₆H₃₀O

MW 238.41

InChIKey KLJFYXOVGVXZKT-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 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 6.6

logP 5.4426

PSA 17.07

MR 78.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.31385

PM7_Total_Energy_ev -2666.4618

PM7_Electronic_Energy_ev -17348.5212

PM7_Dipole_Debye 4.24102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.124

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 357.11

PM7_COSMO_Volue_cubic_ang 363.81

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 10.124

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -5.2485

PM7_Electronigativity_ev 5.2485

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 2.825018177622808

OPENEYE_Name (~{E})-hexadec-2-enal

SMILES C(=CCCCCCCCCCCCCC)C=O

Canonical_SMILES CCCCCCCCCCCCC/C=C/C=O

InChI 1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3

InChI_3D 1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+

AuxInfo 1/0/N:4,6,8,10,12,14,16,15,13,11,9,7,5,2,1,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;d3;s1;s2;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;/rC:;-.5,-.866,0;-.5,.866,0;6,-12.1244,0;0,-1.7321,0;5.5,-11.2583,0;.5,-2.5981,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-.25,1.299,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.433,-1.9821,0;.433,-1.4821,0;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;

Duplicates ChEBI17585;ChEBI179675;ChEBI179681_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17585.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	KLJFYXOVGVXZKT-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	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	6.6
logP	5.4426
PSA	17.07
MR	78.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.31385
PM7_Total_Energy_ev	-2666.4618
PM7_Electronic_Energy_ev	-17348.5212
PM7_Dipole_Debye	4.24102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.124
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	357.11
PM7_COSMO_Volue_cubic_ang	363.81
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	10.124
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-5.2485
PM7_Electronigativity_ev	5.2485
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	2.825018177622808
OPENEYE_Name	(~{E})-hexadec-2-enal
SMILES	C(=CCCCCCCCCCCCCC)C=O
Canonical_SMILES	CCCCCCCCCCCCC/C=C/C=O
InChI	1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3
InChI_3D	1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+
AuxInfo	1/0/N:4,6,8,10,12,14,16,15,13,11,9,7,5,2,1,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;d3;s1;s2;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;/rC:;-.5,-.866,0;-.5,.866,0;6,-12.1244,0;0,-1.7321,0;5.5,-11.2583,0;.5,-2.5981,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-.25,1.299,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.433,-1.9821,0;.433,-1.4821,0;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;
Duplicates	ChEBI17585;ChEBI179675;ChEBI179681_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17585.sdf