CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179674 (95632)

Formula C₁₆H₃₀O

MW 238.41

InChIKey NBLCOWKIHZCSCF-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 -85.06903

PM7_Total_Energy_ev -2666.39565

PM7_Electronic_Energy_ev -19183.7511

PM7_Dipole_Debye 2.86409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev 0.623

PM7_COSMO_Area_square_ang 331.42

PM7_COSMO_Volue_cubic_ang 368.81

PM7_Electron_Affinity_ev -0.623

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 10.151

PM7_Global_Hardness_ev 5.0755

PM7_Global_Softness_ev 0.19702492365284208

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -1.268875

PM7_Electrophilicity_ev 1.9529855432962269

OPENEYE_Name (~{E})-hexadec-10-enal

SMILES C(=CCCCCCCCCC=O)CCCCC

Canonical_SMILES CCCCC/C=C/CCCCCCCCC=O

InChI 1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,16H,2-5,8-15H2,1H3

InChI_3D 1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,16H,2-5,8-15H2,1H3/b7-6+

AuxInfo 1/0/N:4,8,12,9,5,1,2,6,10,13,15,16,14,11,7,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11;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;4,-8.6603,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;3.5,-9.5263,0;.5,0,0;-1,-.866,0;4.5,-8.6603,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;

Duplicates ChEBI179674;ChEBI179684

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179674.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179674.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179674.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	NBLCOWKIHZCSCF-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	-85.06903
PM7_Total_Energy_ev	-2666.39565
PM7_Electronic_Energy_ev	-19183.7511
PM7_Dipole_Debye	2.86409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	0.623
PM7_COSMO_Area_square_ang	331.42
PM7_COSMO_Volue_cubic_ang	368.81
PM7_Electron_Affinity_ev	-0.623
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	10.151
PM7_Global_Hardness_ev	5.0755
PM7_Global_Softness_ev	0.19702492365284208
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-1.268875
PM7_Electrophilicity_ev	1.9529855432962269
OPENEYE_Name	(~{E})-hexadec-10-enal
SMILES	C(=CCCCCCCCCC=O)CCCCC
Canonical_SMILES	CCCCC/C=C/CCCCCCCCC=O
InChI	1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,16H,2-5,8-15H2,1H3
InChI_3D	1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,16H,2-5,8-15H2,1H3/b7-6+
AuxInfo	1/0/N:4,8,12,9,5,1,2,6,10,13,15,16,14,11,7,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11;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;4,-8.6603,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;3.5,-9.5263,0;.5,0,0;-1,-.866,0;4.5,-8.6603,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;
Duplicates	ChEBI179674;ChEBI179684
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179674.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179674.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179674.sdf