CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186837 (101323)

Formula C₁₆H₂₈O₂

MW 252.4

InChIKey POHNQQRJOMLPNT-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 13

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 0

XLogP3 0

XLogP 4.87

logP 5.1043

PSA 37.3

MR 79.8498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.08304

PM7_Total_Energy_ev -2934.84551

PM7_Electronic_Energy_ev -19163.57337

PM7_Dipole_Debye 1.50565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev 0.276

PM7_COSMO_Area_square_ang 356.42

PM7_COSMO_Volue_cubic_ang 366.62

PM7_Electron_Affinity_ev -0.276

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 2.0295399118511264

OPENEYE_Name (10~{Z},12~{E})-hexadeca-10,12-dienoic acid

SMILES C(=CCCC)C=CCCCCCCCCC(=O)O

Canonical_SMILES CCC/C=C/C=CCCCCCCCCC(=O)O

InChI 1/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-7H,2-3,8-15H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-7H,2-3,8-15H2,1H3,(H,17,18)/b5-4+,7-6-

AuxInfo 1/1/N:6,10,7,3,1,2,4,8,11,13,15,16,14,12,9,5,17,18/E:(17,18)/F:6,10,7,3,1,2,4,8,11,13,15,16,14,12,9,5,18,17/rA:46nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6s7;s8;s9;s11;s12;s13;s14s15;d5;s5;s1;s2;s3;s4;s6;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;-.5,.866,0;0,-1.7321,0;-4.5,-9.5263,0;-3.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-4,-8.6603,0;-2.5,.866,0;-1,-3.4641,0;-3.5,-7.7942,0;-1.5,-4.3301,0;-3,-6.9282,0;-2,-5.1962,0;-2.5,-6.0622,0;-5.5,-9.5263,0;-4,-10.3923,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-4.433,-8.4103,0;-3.567,-8.9103,0;-2.5,.366,0;-2.5,1.366,0;-.567,-3.7141,0;-1.433,-3.2141,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-4.25,-10.8253,0;

Duplicates ChEBI186837

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186837.sdf

Formula	C₁₆H₂₈O₂
MW	252.4
InChIKey	POHNQQRJOMLPNT-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	13
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	0
XLogP3	0
XLogP	4.87
logP	5.1043
PSA	37.3
MR	79.8498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.08304
PM7_Total_Energy_ev	-2934.84551
PM7_Electronic_Energy_ev	-19163.57337
PM7_Dipole_Debye	1.50565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	0.276
PM7_COSMO_Area_square_ang	356.42
PM7_COSMO_Volue_cubic_ang	366.62
PM7_Electron_Affinity_ev	-0.276
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	2.0295399118511264
OPENEYE_Name	(10~{Z},12~{E})-hexadeca-10,12-dienoic acid
SMILES	C(=CCCC)C=CCCCCCCCCC(=O)O
Canonical_SMILES	CCC/C=C/C=CCCCCCCCCC(=O)O
InChI	1/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-7H,2-3,8-15H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-7H,2-3,8-15H2,1H3,(H,17,18)/b5-4+,7-6-
AuxInfo	1/1/N:6,10,7,3,1,2,4,8,11,13,15,16,14,12,9,5,17,18/E:(17,18)/F:6,10,7,3,1,2,4,8,11,13,15,16,14,12,9,5,18,17/rA:46nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6s7;s8;s9;s11;s12;s13;s14s15;d5;s5;s1;s2;s3;s4;s6;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;-.5,.866,0;0,-1.7321,0;-4.5,-9.5263,0;-3.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-4,-8.6603,0;-2.5,.866,0;-1,-3.4641,0;-3.5,-7.7942,0;-1.5,-4.3301,0;-3,-6.9282,0;-2,-5.1962,0;-2.5,-6.0622,0;-5.5,-9.5263,0;-4,-10.3923,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-4.433,-8.4103,0;-3.567,-8.9103,0;-2.5,.366,0;-2.5,1.366,0;-.567,-3.7141,0;-1.433,-3.2141,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-4.25,-10.8253,0;
Duplicates	ChEBI186837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186837.sdf