CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189996_s0 (104105)

Formula C₂₀H₄₀O₃

MW 328.53

InChIKey BLERHOKJGPAHCL-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 20

Unbranched_Chain 13

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 6.8

logP 6.0835

PSA 57.53

MR 101.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.53122

PM7_Total_Energy_ev -3885.21382

PM7_Electronic_Energy_ev -34627.62538

PM7_Dipole_Debye 4.02742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.605

PM7_LUMO_Energy_ev 1.108

PM7_COSMO_Area_square_ang 382.27

PM7_COSMO_Volue_cubic_ang 489.78

PM7_Electron_Affinity_ev -1.108

PM7_Ionization_Energy_ev 10.605

PM7_Energy_Gap_ev 11.713

PM7_Global_Hardness_ev 5.8565

PM7_Global_Softness_ev 0.17075044821992658

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.464125

PM7_Electrophilicity_ev 1.925062089131734

OPENEYE_Name (15~{R})-15-hydroxyicosanoic acid

SMILES C(=O)(CCCCCCCCCCCCCC(CCCCC)O)O

Canonical_SMILES CCCCC[C@H](CCCCCCCCCCCCCC(=O)O)O

InChI 1/C20H40O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H40O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/t19-/m1/s1

AuxInfo 1/1/N:2,4,6,11,12,10,13,9,14,8,15,7,16,17,5,18,19,3,20,1,23,21,22/E:(22,23)/F:2,4,6,11,12,10,13,9,14,8,15,7,16,17,5,18,19,3,20,1,23,22,21/rA:63cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s6;s15;s16;s17;s18s19;d1;s1;s20;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;s18;s19;s19;s20;s22;s23;/rC:;-9.5,-16.4545,0;-.5,-.866,0;-9,-15.5885,0;-1,-1.7321,0;-8.5,-14.7224,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-8,-13.8564,0;-6,-10.3923,0;-7.5,-12.9904,0;-6.5,-11.2583,0;-7,-12.1244,0;1,0,0;-.5,.866,0;-6.134,-12.6244,0;-9.067,-16.7045,0;-9.933,-16.2045,0;-9.75,-16.8875,0;-.933,-.616,0;-.067,-1.116,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-1.433,-1.4821,0;-.567,-1.9821,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-7.433,-11.8744,0;-.25,1.299,0;-6.134,-13.1244,0;

Duplicates ChEBI189996_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189996_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189996_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189996_s0.sdf

Formula	C₂₀H₄₀O₃
MW	328.53
InChIKey	BLERHOKJGPAHCL-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	20
Unbranched_Chain	13
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	6.8
logP	6.0835
PSA	57.53
MR	101.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.53122
PM7_Total_Energy_ev	-3885.21382
PM7_Electronic_Energy_ev	-34627.62538
PM7_Dipole_Debye	4.02742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.605
PM7_LUMO_Energy_ev	1.108
PM7_COSMO_Area_square_ang	382.27
PM7_COSMO_Volue_cubic_ang	489.78
PM7_Electron_Affinity_ev	-1.108
PM7_Ionization_Energy_ev	10.605
PM7_Energy_Gap_ev	11.713
PM7_Global_Hardness_ev	5.8565
PM7_Global_Softness_ev	0.17075044821992658
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.464125
PM7_Electrophilicity_ev	1.925062089131734
OPENEYE_Name	(15~{R})-15-hydroxyicosanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCC(CCCCC)O)O
Canonical_SMILES	CCCCC[C@H](CCCCCCCCCCCCCC(=O)O)O
InChI	1/C20H40O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H40O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/t19-/m1/s1
AuxInfo	1/1/N:2,4,6,11,12,10,13,9,14,8,15,7,16,17,5,18,19,3,20,1,23,21,22/E:(22,23)/F:2,4,6,11,12,10,13,9,14,8,15,7,16,17,5,18,19,3,20,1,23,22,21/rA:63cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s6;s15;s16;s17;s18s19;d1;s1;s20;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;s18;s19;s19;s20;s22;s23;/rC:;-9.5,-16.4545,0;-.5,-.866,0;-9,-15.5885,0;-1,-1.7321,0;-8.5,-14.7224,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-8,-13.8564,0;-6,-10.3923,0;-7.5,-12.9904,0;-6.5,-11.2583,0;-7,-12.1244,0;1,0,0;-.5,.866,0;-6.134,-12.6244,0;-9.067,-16.7045,0;-9.933,-16.2045,0;-9.75,-16.8875,0;-.933,-.616,0;-.067,-1.116,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-1.433,-1.4821,0;-.567,-1.9821,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-7.433,-11.8744,0;-.25,1.299,0;-6.134,-13.1244,0;
Duplicates	ChEBI189996_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189996_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189996_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189996_s0.sdf