CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186575_s0 (101090)

Formula C₁₉H₃₈O₃

MW 314.51

InChIKey FNELHTCOGDXUFU-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 18

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 6.56

logP 5.9574

PSA 46.53

MR 96.3038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.57641

PM7_Total_Energy_ev -3734.79298

PM7_Electronic_Energy_ev -31424.45478

PM7_Dipole_Debye 1.63827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev 0.825

PM7_COSMO_Area_square_ang 385.61

PM7_COSMO_Volue_cubic_ang 473.19

PM7_Electron_Affinity_ev -0.825

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 10.529

PM7_Global_Hardness_ev 5.2645

PM7_Global_Softness_ev 0.18995156235160035

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -1.316125

PM7_Electrophilicity_ev 1.871892891062779

OPENEYE_Name (10~{R})-10-methoxyoctadecanoic acid

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

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

InChI 1/C19H38O3/c1-3-4-5-6-9-12-15-18(22-2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H38O3/c1-3-4-5-6-9-12-15-18(22-2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/t18-/m1/s1

AuxInfo 1/1/N:2,3,5,7,9,11,12,10,13,14,8,15,16,6,17,18,4,19,1,20,21,22/E:(20,21)/F:2,3,5,7,9,11,12,10,13,14,8,15,16,6,17,18,4,19,1,21,20,22/rA:60cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;s1;s3s19;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;s18;s19;s21;/rC:;-8.5,-14.7224,0;-2.7679,-8.7942,0;-.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;1,0,0;-.5,.866,0;-3.634,-8.2942,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1554,0;-3.0179,-9.2272,0;-2.5179,-8.3612,0;-2.3349,-9.0442,0;-.933,-.616,0;-.067,-1.116,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-.25,1.299,0;

Duplicates ChEBI186575_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186575_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186575_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186575_s0.sdf

Formula	C₁₉H₃₈O₃
MW	314.51
InChIKey	FNELHTCOGDXUFU-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	18
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	6.56
logP	5.9574
PSA	46.53
MR	96.3038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.57641
PM7_Total_Energy_ev	-3734.79298
PM7_Electronic_Energy_ev	-31424.45478
PM7_Dipole_Debye	1.63827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	0.825
PM7_COSMO_Area_square_ang	385.61
PM7_COSMO_Volue_cubic_ang	473.19
PM7_Electron_Affinity_ev	-0.825
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	10.529
PM7_Global_Hardness_ev	5.2645
PM7_Global_Softness_ev	0.18995156235160035
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-1.316125
PM7_Electrophilicity_ev	1.871892891062779
OPENEYE_Name	(10~{R})-10-methoxyoctadecanoic acid
SMILES	C(=O)(CCCCCCCCC(CCCCCCCC)OC)O
Canonical_SMILES	CCCCCCCC[C@H](CCCCCCCCC(=O)O)OC
InChI	1/C19H38O3/c1-3-4-5-6-9-12-15-18(22-2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H38O3/c1-3-4-5-6-9-12-15-18(22-2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/t18-/m1/s1
AuxInfo	1/1/N:2,3,5,7,9,11,12,10,13,14,8,15,16,6,17,18,4,19,1,20,21,22/E:(20,21)/F:2,3,5,7,9,11,12,10,13,14,8,15,16,6,17,18,4,19,1,21,20,22/rA:60cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;s1;s3s19;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;s18;s19;s21;/rC:;-8.5,-14.7224,0;-2.7679,-8.7942,0;-.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;1,0,0;-.5,.866,0;-3.634,-8.2942,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1554,0;-3.0179,-9.2272,0;-2.5179,-8.3612,0;-2.3349,-9.0442,0;-.933,-.616,0;-.067,-1.116,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-.25,1.299,0;
Duplicates	ChEBI186575_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186575_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186575_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186575_s0.sdf