CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186694_s0 (101193)

Formula C₁₆H₃₀O₃

MW 270.41

InChIKey JPBAMKISCJZBKR-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.2991

PSA 57.53

MR 81.4856

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.9019

PM7_Total_Energy_ev -3257.71152

PM7_Electronic_Energy_ev -21873.12231

PM7_Dipole_Debye 2.01396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev 0.771

PM7_COSMO_Area_square_ang 365.85

PM7_COSMO_Volue_cubic_ang 386.81

PM7_Electron_Affinity_ev -0.771

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 10.474

PM7_Global_Hardness_ev 5.237

PM7_Global_Softness_ev 0.19094901661256444

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.30925

PM7_Electrophilicity_ev 1.9042539621920946

OPENEYE_Name (~{Z},12~{S})-12-hydroxyhexadec-9-enoic acid

SMILES C(=CCC(CCCC)O)CCCCCCCC(=O)O

Canonical_SMILES CCCC[C@@H](C/C=CCCCCCCCC(=O)O)O

InChI 1/C16H30O3/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16(18)19/h8,10,15,17H,2-7,9,11-14H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H30O3/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16(18)19/h8,10,15,17H,2-7,9,11-14H2,1H3,(H,18,19)/b10-8-/t15-/m0/s1

AuxInfo 1/1/N:4,8,11,9,12,5,14,1,13,2,10,15,6,7,16,3,19,17,18/E:(18,19)/F:4,8,11,9,12,5,14,1,13,2,10,15,6,7,16,3,19,18,17/rA:49cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12s13;s11;s6s15;d3;s3;s16;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;s18;s19;/rC:;-.5,-.866,0;-4,6.9282,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-5.5,-.866,0;-1,1.7321,0;-3,5.1962,0;-4.5,-.866,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;-3.5,-.866,0;-2.5,-.866,0;-3.5,7.7942,0;-5,6.9282,0;-2.5,.134,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.5,-1.366,0;-5.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.5,-1.366,0;-4.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-5.25,7.3612,0;-2.067,.384,0;

Duplicates ChEBI186694_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186694_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186694_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186694_s0.sdf

Formula	C₁₆H₃₀O₃
MW	270.41
InChIKey	JPBAMKISCJZBKR-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.2991
PSA	57.53
MR	81.4856
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.9019
PM7_Total_Energy_ev	-3257.71152
PM7_Electronic_Energy_ev	-21873.12231
PM7_Dipole_Debye	2.01396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	0.771
PM7_COSMO_Area_square_ang	365.85
PM7_COSMO_Volue_cubic_ang	386.81
PM7_Electron_Affinity_ev	-0.771
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	10.474
PM7_Global_Hardness_ev	5.237
PM7_Global_Softness_ev	0.19094901661256444
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.30925
PM7_Electrophilicity_ev	1.9042539621920946
OPENEYE_Name	(~{Z},12~{S})-12-hydroxyhexadec-9-enoic acid
SMILES	C(=CCC(CCCC)O)CCCCCCCC(=O)O
Canonical_SMILES	CCCC[C@@H](C/C=CCCCCCCCC(=O)O)O
InChI	1/C16H30O3/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16(18)19/h8,10,15,17H,2-7,9,11-14H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H30O3/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16(18)19/h8,10,15,17H,2-7,9,11-14H2,1H3,(H,18,19)/b10-8-/t15-/m0/s1
AuxInfo	1/1/N:4,8,11,9,12,5,14,1,13,2,10,15,6,7,16,3,19,17,18/E:(18,19)/F:4,8,11,9,12,5,14,1,13,2,10,15,6,7,16,3,19,18,17/rA:49cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12s13;s11;s6s15;d3;s3;s16;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;s18;s19;/rC:;-.5,-.866,0;-4,6.9282,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-5.5,-.866,0;-1,1.7321,0;-3,5.1962,0;-4.5,-.866,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;-3.5,-.866,0;-2.5,-.866,0;-3.5,7.7942,0;-5,6.9282,0;-2.5,.134,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.5,-1.366,0;-5.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.5,-1.366,0;-4.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-5.25,7.3612,0;-2.067,.384,0;
Duplicates	ChEBI186694_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186694_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186694_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186694_s0.sdf