CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187665 (102075)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey NJTVGRDDFBKQLU-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 -143.63015

PM7_Total_Energy_ev -2962.52351

PM7_Electronic_Energy_ev -19631.61207

PM7_Dipole_Debye 1.65207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 361.75

PM7_COSMO_Volue_cubic_ang 374.16

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 10.517

PM7_Global_Hardness_ev 5.2585

PM7_Global_Softness_ev 0.19016829894456594

PM7_Chemical_Potential_ev -4.4605

PM7_Electronigativity_ev 4.4605

PM7_Back_Donation_Energy_ev -1.314625

PM7_Electrophilicity_ev 1.8917999667205476

OPENEYE_Name (~{Z})-hexadec-8-enoic acid

SMILES C(=CCCCCCCC)CCCCCCC(=O)O

Canonical_SMILES CCCCCCC/C=CCCCCCCC(=O)O

InChI 1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-9H,2-7,10-15H2,1H3,(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/h8-9H,2-7,10-15H2,1H3,(H,17,18)/b9-8-

AuxInfo 1/1/N:4,8,12,16,14,10,6,2,1,5,9,13,15,11,7,3,17,18/E:(17,18)/F:4,8,12,16,14,10,6,2,1,5,9,13,15,11,7,3,18,17/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;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;-3.5,6.0622,0;3,-6.9282,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;2.5,-6.0622,0;-1,1.7321,0;.5,-2.5981,0;-2.5,4.3301,0;2,-5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2,3.4641,0;1.5,-4.3301,0;-3,6.9282,0;-4.5,6.0622,0;.5,0,0;-1,-.866,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.567,3.7141,0;-2.433,3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;-4.75,6.4952,0;

Duplicates ChEBI187665

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187665.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187665.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187665.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	NJTVGRDDFBKQLU-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	-143.63015
PM7_Total_Energy_ev	-2962.52351
PM7_Electronic_Energy_ev	-19631.61207
PM7_Dipole_Debye	1.65207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	361.75
PM7_COSMO_Volue_cubic_ang	374.16
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	10.517
PM7_Global_Hardness_ev	5.2585
PM7_Global_Softness_ev	0.19016829894456594
PM7_Chemical_Potential_ev	-4.4605
PM7_Electronigativity_ev	4.4605
PM7_Back_Donation_Energy_ev	-1.314625
PM7_Electrophilicity_ev	1.8917999667205476
OPENEYE_Name	(~{Z})-hexadec-8-enoic acid
SMILES	C(=CCCCCCCC)CCCCCCC(=O)O
Canonical_SMILES	CCCCCCC/C=CCCCCCCC(=O)O
InChI	1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-9H,2-7,10-15H2,1H3,(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/h8-9H,2-7,10-15H2,1H3,(H,17,18)/b9-8-
AuxInfo	1/1/N:4,8,12,16,14,10,6,2,1,5,9,13,15,11,7,3,17,18/E:(17,18)/F:4,8,12,16,14,10,6,2,1,5,9,13,15,11,7,3,18,17/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;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;-3.5,6.0622,0;3,-6.9282,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;2.5,-6.0622,0;-1,1.7321,0;.5,-2.5981,0;-2.5,4.3301,0;2,-5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2,3.4641,0;1.5,-4.3301,0;-3,6.9282,0;-4.5,6.0622,0;.5,0,0;-1,-.866,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.567,3.7141,0;-2.433,3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;-4.75,6.4952,0;
Duplicates	ChEBI187665
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187665.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187665.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187665.sdf