CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50578_s0 (14438)

Formula C₁₈H₃₆O₃

MW 300.48

InChIKey POMQYTSPMKEQNB-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 18

Unbranched_Chain 15

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 1

XLogP3 0

XLogP 6.49

logP 5.3033

PSA 57.53

MR 91.5736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.941

PM7_Total_Energy_ev -3585.50268

PM7_Electronic_Energy_ev -24840.47952

PM7_Dipole_Debye 2.43738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.763

PM7_LUMO_Energy_ev 0.487

PM7_COSMO_Area_square_ang 416.44

PM7_COSMO_Volue_cubic_ang 434.15

PM7_Electron_Affinity_ev -0.487

PM7_Ionization_Energy_ev 10.763

PM7_Energy_Gap_ev 11.25

PM7_Global_Hardness_ev 5.625

PM7_Global_Softness_ev 0.17777777777777778

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -1.40625

PM7_Electrophilicity_ev 2.346581688888889

OPENEYE_Name (3~{R})-3-hydroxyoctadecanoic acid

SMILES C(=O)(CC(CCCCCCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCCC[C@H](CC(=O)O)O

InChI 1/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/f/h20H

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

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,3,18,1,21,19,20/E:(20,21)/F:2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,3,18,1,21,20,19/rA:57cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3s17;d1;s1;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;s20;s21;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-7.5,-12.9904,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;.299,-1.9821,0;

Duplicates ChEBI50578_s0;ChEBI50579;ChEBI145205

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50578_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50578_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50578_s0.sdf

Formula	C₁₈H₃₆O₃
MW	300.48
InChIKey	POMQYTSPMKEQNB-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	18
Unbranched_Chain	15
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	1
XLogP3	0
XLogP	6.49
logP	5.3033
PSA	57.53
MR	91.5736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.941
PM7_Total_Energy_ev	-3585.50268
PM7_Electronic_Energy_ev	-24840.47952
PM7_Dipole_Debye	2.43738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.763
PM7_LUMO_Energy_ev	0.487
PM7_COSMO_Area_square_ang	416.44
PM7_COSMO_Volue_cubic_ang	434.15
PM7_Electron_Affinity_ev	-0.487
PM7_Ionization_Energy_ev	10.763
PM7_Energy_Gap_ev	11.25
PM7_Global_Hardness_ev	5.625
PM7_Global_Softness_ev	0.17777777777777778
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-1.40625
PM7_Electrophilicity_ev	2.346581688888889
OPENEYE_Name	(3~{R})-3-hydroxyoctadecanoic acid
SMILES	C(=O)(CC(CCCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCC[C@H](CC(=O)O)O
InChI	1/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,3,18,1,21,19,20/E:(20,21)/F:2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,3,18,1,21,20,19/rA:57cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3s17;d1;s1;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;s20;s21;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-7.5,-12.9904,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;.299,-1.9821,0;
Duplicates	ChEBI50578_s0;ChEBI50579;ChEBI145205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50578_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50578_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50578_s0.sdf