CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190113_s0 (104205)

Formula C₁₈H₃₆O₃

MW 300.48

InChIKey OJVARKQKLHOOKH-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.06

logP 5.5673

PSA 46.53

MR 91.4968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.14027

PM7_Total_Energy_ev -3584.94747

PM7_Electronic_Energy_ev -25786.08862

PM7_Dipole_Debye 3.26016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev 0.815

PM7_COSMO_Area_square_ang 413.14

PM7_COSMO_Volue_cubic_ang 435.91

PM7_Electron_Affinity_ev -0.815

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 10.613

PM7_Global_Hardness_ev 5.3065

PM7_Global_Softness_ev 0.1884481296523132

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -1.326625

PM7_Electrophilicity_ev 1.9008359794591538

OPENEYE_Name (9~{S})-9-methoxyheptadecanoic acid

SMILES C(=O)(CCCCCCCC(CCCCCCCC)OC)O

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

InChI 1/C18H36O3/c1-3-4-5-6-8-11-14-17(21-2)15-12-9-7-10-13-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H36O3/c1-3-4-5-6-8-11-14-17(21-2)15-12-9-7-10-13-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/t17-/m0/s1

AuxInfo 1/1/N:2,3,5,7,9,11,10,13,12,8,15,14,6,17,16,4,18,1,19,20,21/E:(19,20)/F:2,3,5,7,9,11,10,13,12,8,15,14,6,17,16,4,18,1,20,19,21/rA:57cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;s1;s3s18;s2;s2;s2;s3;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;s20;/rC:;-8,-13.8564,0;-5.7321,-5.9282,0;-.5,-.866,0;-7.5,-12.9904,0;-1,-1.7321,0;-7,-12.1244,0;-1.5,-2.5981,0;-6.5,-11.2583,0;-2,-3.4641,0;-6,-10.3923,0;-2.5,-4.3301,0;-5.5,-9.5263,0;-3,-5.1962,0;-5,-8.6603,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-4,-6.9282,0;1,0,0;-.5,.866,0;-4.866,-6.4282,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.25,-14.2894,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.933,-.616,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.567,-7.1782,0;-.25,1.299,0;

Duplicates ChEBI190113_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190113_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190113_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190113_s0.sdf

Formula	C₁₈H₃₆O₃
MW	300.48
InChIKey	OJVARKQKLHOOKH-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.06
logP	5.5673
PSA	46.53
MR	91.4968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.14027
PM7_Total_Energy_ev	-3584.94747
PM7_Electronic_Energy_ev	-25786.08862
PM7_Dipole_Debye	3.26016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	0.815
PM7_COSMO_Area_square_ang	413.14
PM7_COSMO_Volue_cubic_ang	435.91
PM7_Electron_Affinity_ev	-0.815
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	10.613
PM7_Global_Hardness_ev	5.3065
PM7_Global_Softness_ev	0.1884481296523132
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-1.326625
PM7_Electrophilicity_ev	1.9008359794591538
OPENEYE_Name	(9~{S})-9-methoxyheptadecanoic acid
SMILES	C(=O)(CCCCCCCC(CCCCCCCC)OC)O
Canonical_SMILES	CCCCCCCC[C@@H](CCCCCCCC(=O)O)OC
InChI	1/C18H36O3/c1-3-4-5-6-8-11-14-17(21-2)15-12-9-7-10-13-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H36O3/c1-3-4-5-6-8-11-14-17(21-2)15-12-9-7-10-13-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/t17-/m0/s1
AuxInfo	1/1/N:2,3,5,7,9,11,10,13,12,8,15,14,6,17,16,4,18,1,19,20,21/E:(19,20)/F:2,3,5,7,9,11,10,13,12,8,15,14,6,17,16,4,18,1,20,19,21/rA:57cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;s1;s3s18;s2;s2;s2;s3;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;s20;/rC:;-8,-13.8564,0;-5.7321,-5.9282,0;-.5,-.866,0;-7.5,-12.9904,0;-1,-1.7321,0;-7,-12.1244,0;-1.5,-2.5981,0;-6.5,-11.2583,0;-2,-3.4641,0;-6,-10.3923,0;-2.5,-4.3301,0;-5.5,-9.5263,0;-3,-5.1962,0;-5,-8.6603,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-4,-6.9282,0;1,0,0;-.5,.866,0;-4.866,-6.4282,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.25,-14.2894,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.933,-.616,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.567,-7.1782,0;-.25,1.299,0;
Duplicates	ChEBI190113_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190113_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190113_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190113_s0.sdf