CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179825 (95757)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey HZJHNXIAYMADBX-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.3283

PSA 37.3

MR 80.3238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.59384

PM7_Total_Energy_ev -2962.52235

PM7_Electronic_Energy_ev -19557.77151

PM7_Dipole_Debye 1.65857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev 0.799

PM7_COSMO_Area_square_ang 361.99

PM7_COSMO_Volue_cubic_ang 375.45

PM7_Electron_Affinity_ev -0.799

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 10.481

PM7_Global_Hardness_ev 5.2405

PM7_Global_Softness_ev 0.19082148649937983

PM7_Chemical_Potential_ev -4.4415

PM7_Electronigativity_ev 4.4415

PM7_Back_Donation_Energy_ev -1.310125

PM7_Electrophilicity_ev 1.8821603139013452

OPENEYE_Name (~{Z})-hexadec-10-enoic acid

SMILES C(=CCCCCCCCCC(=O)O)CCCCC

Canonical_SMILES CCCCC/C=CCCCCCCCCC(=O)O

InChI 1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18)/b7-6-

AuxInfo 1/1/N:4,8,12,9,5,1,2,6,10,13,15,16,14,11,7,3,17,18/E:(17,18)/F:4,8,12,9,5,1,2,6,10,13,15,16,14,11,7,3,18,17/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11;s13;s14s15;d3;s3;s1;s2;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;s18;/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,-8.6603,0;.5,0,0;-1,-.866,0;-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;5.25,-9.0933,0;

Duplicates ChEBI179825;ChEBI179827

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179825.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	HZJHNXIAYMADBX-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.3283
PSA	37.3
MR	80.3238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.59384
PM7_Total_Energy_ev	-2962.52235
PM7_Electronic_Energy_ev	-19557.77151
PM7_Dipole_Debye	1.65857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	0.799
PM7_COSMO_Area_square_ang	361.99
PM7_COSMO_Volue_cubic_ang	375.45
PM7_Electron_Affinity_ev	-0.799
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	10.481
PM7_Global_Hardness_ev	5.2405
PM7_Global_Softness_ev	0.19082148649937983
PM7_Chemical_Potential_ev	-4.4415
PM7_Electronigativity_ev	4.4415
PM7_Back_Donation_Energy_ev	-1.310125
PM7_Electrophilicity_ev	1.8821603139013452
OPENEYE_Name	(~{Z})-hexadec-10-enoic acid
SMILES	C(=CCCCCCCCCC(=O)O)CCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCCCC(=O)O
InChI	1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18)/b7-6-
AuxInfo	1/1/N:4,8,12,9,5,1,2,6,10,13,15,16,14,11,7,3,17,18/E:(17,18)/F:4,8,12,9,5,1,2,6,10,13,15,16,14,11,7,3,18,17/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11;s13;s14s15;d3;s3;s1;s2;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;s18;/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,-8.6603,0;.5,0,0;-1,-.866,0;-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;5.25,-9.0933,0;
Duplicates	ChEBI179825;ChEBI179827
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179825.sdf