CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35465 (11541)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey PJHOFUXBXJNUAC-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 -145.13321

PM7_Total_Energy_ev -2962.47231

PM7_Electronic_Energy_ev -21722.67466

PM7_Dipole_Debye 1.95716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev 0.837

PM7_COSMO_Area_square_ang 331.93

PM7_COSMO_Volue_cubic_ang 383.7

PM7_Electron_Affinity_ev -0.837

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 10.531

PM7_Global_Hardness_ev 5.2655

PM7_Global_Softness_ev 0.18991548760801444

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -1.316375

PM7_Electrophilicity_ev 1.8622744516190295

OPENEYE_Name (~{Z})-hexadec-7-enoic acid

SMILES C(=CCCCCCCCC)CCCCCC(=O)O

Canonical_SMILES CCCCCCCC/C=CCCCCCC(=O)O

InChI 1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(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/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-

AuxInfo 1/1/N:4,8,12,15,16,14,10,6,2,1,5,9,13,11,7,3,17,18/E:(17,18)/F:4,8,12,15,16,14,10,6,2,1,5,9,13,11,7,3,18,17/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;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;-3,5.1962,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-2.5,6.0622,0;-4,5.1962,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-4.25,5.6292,0;

Duplicates ChEBI35465

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35465.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35465.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35465.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	PJHOFUXBXJNUAC-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	-145.13321
PM7_Total_Energy_ev	-2962.47231
PM7_Electronic_Energy_ev	-21722.67466
PM7_Dipole_Debye	1.95716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	0.837
PM7_COSMO_Area_square_ang	331.93
PM7_COSMO_Volue_cubic_ang	383.7
PM7_Electron_Affinity_ev	-0.837
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	10.531
PM7_Global_Hardness_ev	5.2655
PM7_Global_Softness_ev	0.18991548760801444
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-1.316375
PM7_Electrophilicity_ev	1.8622744516190295
OPENEYE_Name	(~{Z})-hexadec-7-enoic acid
SMILES	C(=CCCCCCCCC)CCCCCC(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCC(=O)O
InChI	1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(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/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-
AuxInfo	1/1/N:4,8,12,15,16,14,10,6,2,1,5,9,13,11,7,3,17,18/E:(17,18)/F:4,8,12,15,16,14,10,6,2,1,5,9,13,11,7,3,18,17/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;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;-3,5.1962,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-2.5,6.0622,0;-4,5.1962,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-4.25,5.6292,0;
Duplicates	ChEBI35465
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35465.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35465.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35465.sdf