CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179683 (95638)

Formula C₁₆H₃₀O

MW 238.41

InChIKey QFPVVMKZTVQDTL-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 5.78

logP 5.4426

PSA 17.07

MR 78.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.68006

PM7_Total_Energy_ev -2666.3516

PM7_Electronic_Energy_ev -19301.53304

PM7_Dipole_Debye 2.70384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev 0.621

PM7_COSMO_Area_square_ang 336

PM7_COSMO_Volue_cubic_ang 370.06

PM7_Electron_Affinity_ev -0.621

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 10.29

PM7_Global_Hardness_ev 5.145

PM7_Global_Softness_ev 0.19436345966958213

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.28625

PM7_Electrophilicity_ev 1.9889772594752186

OPENEYE_Name (~{Z})-hexadec-9-enal

SMILES C(=CCCCCCCCC=O)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCC=O

InChI 1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3

InChI_3D 1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7-

AuxInfo 1/0/N:4,8,12,13,9,5,1,2,6,10,14,16,15,11,7,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s12;s10;s11;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;3.5,-7.7942,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;3,-8.6603,0;.5,0,0;-1,-.866,0;4,-7.7942,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;

Duplicates ChEBI179683;ChEBI179687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179683.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179683.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179683.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	QFPVVMKZTVQDTL-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	5.78
logP	5.4426
PSA	17.07
MR	78.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.68006
PM7_Total_Energy_ev	-2666.3516
PM7_Electronic_Energy_ev	-19301.53304
PM7_Dipole_Debye	2.70384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	0.621
PM7_COSMO_Area_square_ang	336
PM7_COSMO_Volue_cubic_ang	370.06
PM7_Electron_Affinity_ev	-0.621
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	10.29
PM7_Global_Hardness_ev	5.145
PM7_Global_Softness_ev	0.19436345966958213
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.28625
PM7_Electrophilicity_ev	1.9889772594752186
OPENEYE_Name	(~{Z})-hexadec-9-enal
SMILES	C(=CCCCCCCCC=O)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC=O
InChI	1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3
InChI_3D	1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7-
AuxInfo	1/0/N:4,8,12,13,9,5,1,2,6,10,14,16,15,11,7,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s12;s10;s11;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;3.5,-7.7942,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;3,-8.6603,0;.5,0,0;-1,-.866,0;4,-7.7942,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;
Duplicates	ChEBI179683;ChEBI179687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179683.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179683.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179683.sdf