CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183563 (98371)

Formula C₂₀H₃₈O₃

MW 326.52

InChIKey HFBZWKDJHBQKOO-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 19

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.55

logP 6.2917

PSA 54.37

MR 100.226

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.08501

PM7_Total_Energy_ev -3858.29563

PM7_Electronic_Energy_ev -26954.71776

PM7_Dipole_Debye 4.87492

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.111

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 454.54

PM7_COSMO_Volue_cubic_ang 474.83

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 10.111

PM7_Energy_Gap_ev 10.909

PM7_Global_Hardness_ev 5.4545

PM7_Global_Softness_ev 0.1833348611238427

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -1.363625

PM7_Electrophilicity_ev 1.9876241864515538

OPENEYE_Name 19-oxoicosanoic acid

SMILES C(=O)(C)CCCCCCCCCCCCCCCCCC(=O)O

Canonical_SMILES CC(=O)CCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C20H38O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h2-18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H38O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h2-18H2,1H3,(H,22,23)

AuxInfo 1/1/N:3,20,18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,1,2,21,22,23/E:(22,23)/F:3,20,18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,1,2,21,23,22/rA:61nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d1;d2;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;s19;s20;s20;s23;/rC:;-9,15.5885,0;-.5,-.866,0;-.5,.866,0;-8.5,14.7224,0;-1,1.7321,0;-8,13.8564,0;-1.5,2.5981,0;-7.5,12.9904,0;-2,3.4641,0;-7,12.1244,0;-2.5,4.3301,0;-6.5,11.2583,0;-3,5.1962,0;-6,10.3923,0;-3.5,6.0622,0;-5.5,9.5263,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;1,0,0;-8.5,16.4545,0;-10,15.5885,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-8.067,14.9724,0;-8.933,14.4724,0;-1.433,1.4821,0;-.567,1.9821,0;-7.567,14.1064,0;-8.433,13.6064,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.067,13.2404,0;-7.933,12.7404,0;-2.433,3.2141,0;-1.567,3.7141,0;-6.567,12.3744,0;-7.433,11.8744,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.067,11.5083,0;-6.933,11.0083,0;-3.433,4.9462,0;-2.567,5.4462,0;-5.567,10.6423,0;-6.433,10.1423,0;-3.933,5.8122,0;-3.067,6.3122,0;-5.067,9.7763,0;-5.933,9.2763,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.567,8.9103,0;-5.433,8.4103,0;-4.933,7.5442,0;-4.067,8.0442,0;-10.25,16.0215,0;

Duplicates ChEBI183563

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183563.sdf

Formula	C₂₀H₃₈O₃
MW	326.52
InChIKey	HFBZWKDJHBQKOO-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	19
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.55
logP	6.2917
PSA	54.37
MR	100.226
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.08501
PM7_Total_Energy_ev	-3858.29563
PM7_Electronic_Energy_ev	-26954.71776
PM7_Dipole_Debye	4.87492
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.111
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	454.54
PM7_COSMO_Volue_cubic_ang	474.83
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	10.111
PM7_Energy_Gap_ev	10.909
PM7_Global_Hardness_ev	5.4545
PM7_Global_Softness_ev	0.1833348611238427
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-1.363625
PM7_Electrophilicity_ev	1.9876241864515538
OPENEYE_Name	19-oxoicosanoic acid
SMILES	C(=O)(C)CCCCCCCCCCCCCCCCCC(=O)O
Canonical_SMILES	CC(=O)CCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C20H38O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h2-18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H38O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h2-18H2,1H3,(H,22,23)
AuxInfo	1/1/N:3,20,18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,1,2,21,22,23/E:(22,23)/F:3,20,18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,1,2,21,23,22/rA:61nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d1;d2;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;s19;s20;s20;s23;/rC:;-9,15.5885,0;-.5,-.866,0;-.5,.866,0;-8.5,14.7224,0;-1,1.7321,0;-8,13.8564,0;-1.5,2.5981,0;-7.5,12.9904,0;-2,3.4641,0;-7,12.1244,0;-2.5,4.3301,0;-6.5,11.2583,0;-3,5.1962,0;-6,10.3923,0;-3.5,6.0622,0;-5.5,9.5263,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;1,0,0;-8.5,16.4545,0;-10,15.5885,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-8.067,14.9724,0;-8.933,14.4724,0;-1.433,1.4821,0;-.567,1.9821,0;-7.567,14.1064,0;-8.433,13.6064,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.067,13.2404,0;-7.933,12.7404,0;-2.433,3.2141,0;-1.567,3.7141,0;-6.567,12.3744,0;-7.433,11.8744,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.067,11.5083,0;-6.933,11.0083,0;-3.433,4.9462,0;-2.567,5.4462,0;-5.567,10.6423,0;-6.433,10.1423,0;-3.933,5.8122,0;-3.067,6.3122,0;-5.067,9.7763,0;-5.933,9.2763,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.567,8.9103,0;-5.433,8.4103,0;-4.933,7.5442,0;-4.067,8.0442,0;-10.25,16.0215,0;
Duplicates	ChEBI183563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183563.sdf