CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15683 (5080)

Formula C₁₈H₃₅O₃

MW 299.47

InChIKey PAZZVPKITDJCPV-NBGJVAMMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.53

logP 5.3033

PSA 57.53

MR 91.5736

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.34859

PM7_Total_Energy_ev -3573.3022

PM7_Electronic_Energy_ev -24848.14737

PM7_Dipole_Debye 43.32977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.296

PM7_LUMO_Energy_ev 4.426

PM7_COSMO_Area_square_ang 413.31

PM7_COSMO_Volue_cubic_ang 433.87

PM7_Electron_Affinity_ev -4.426

PM7_Ionization_Energy_ev 4.296

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev 0.065

PM7_Electronigativity_ev -0.065

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 0.0004844072460444852

OPENEYE_Name (10~{R})-10-hydroxyoctadecanoate

SMILES C(=O)(CCCCCCCCC(CCCCCCCC)O)[O-]

Canonical_SMILES CCCCCCCC[C@H](CCCCCCCCC(=O)O)O

InChI 1/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/fC18H35O3/q-1

InChI_3D 1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1

AuxInfo 1/1/N:2,4,6,8,10,11,9,12,13,7,14,15,5,16,17,3,18,1,21,19,20/E:(20,21)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1;d1;s18;s2;s2;s2;s3;s3;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;s17;s17;s18;s21;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;-.5,.866,0;1,0,0;-5.366,-7.2942,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-5.799,-7.5442,0;

Duplicates ChEBI15683;ChEBI143089_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15683.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15683.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15683.sdf

Formula	C₁₈H₃₅O₃
MW	299.47
InChIKey	PAZZVPKITDJCPV-NBGJVAMMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.53
logP	5.3033
PSA	57.53
MR	91.5736
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.34859
PM7_Total_Energy_ev	-3573.3022
PM7_Electronic_Energy_ev	-24848.14737
PM7_Dipole_Debye	43.32977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.296
PM7_LUMO_Energy_ev	4.426
PM7_COSMO_Area_square_ang	413.31
PM7_COSMO_Volue_cubic_ang	433.87
PM7_Electron_Affinity_ev	-4.426
PM7_Ionization_Energy_ev	4.296
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	0.065
PM7_Electronigativity_ev	-0.065
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	0.0004844072460444852
OPENEYE_Name	(10~{R})-10-hydroxyoctadecanoate
SMILES	C(=O)(CCCCCCCCC(CCCCCCCC)O)[O-]
Canonical_SMILES	CCCCCCCC[C@H](CCCCCCCCC(=O)O)O
InChI	1/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/fC18H35O3/q-1
InChI_3D	1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1
AuxInfo	1/1/N:2,4,6,8,10,11,9,12,13,7,14,15,5,16,17,3,18,1,21,19,20/E:(20,21)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1;d1;s18;s2;s2;s2;s3;s3;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;s17;s17;s18;s21;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;-.5,.866,0;1,0,0;-5.366,-7.2942,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-5.799,-7.5442,0;
Duplicates	ChEBI15683;ChEBI143089_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15683.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15683.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15683.sdf