CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188210_s0 (102567)

Formula C₂₂H₄₄O₄

MW 372.59

InChIKey KXWWULNBUIUDOT-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 23

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.66

logP 5.8345

PSA 77.76

MR 111.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.59908

PM7_Total_Energy_ev -4480.44697

PM7_Electronic_Energy_ev -34231.25094

PM7_Dipole_Debye 1.88135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.381

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 499.25

PM7_COSMO_Volue_cubic_ang 534.49

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 10.381

PM7_Energy_Gap_ev 11.173

PM7_Global_Hardness_ev 5.5865

PM7_Global_Softness_ev 0.17900295354873355

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.396625

PM7_Electrophilicity_ev 2.0573910543273963

OPENEYE_Name (13~{R},14~{S})-13,14-dihydroxydocosanoic acid

SMILES C(=O)(CCCCCCCCCCCC(C(CCCCCCCC)O)O)O

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

InChI 1/C22H44O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H44O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/t20-,21+/m0/s1

AuxInfo 1/1/N:2,4,6,8,10,12,13,11,14,9,15,16,7,17,18,5,19,20,3,21,22,1,25,26,23,24/E:(25,26)/F:2,4,6,8,10,12,13,11,14,9,15,16,7,17,18,5,19,20,3,21,22,1,25,26,24,23/rA:70cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s10;s14;s15;s16;s17;s18;s19;s20s21;d1;s1;s21;s22;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;s20;s21;s22;s24;s25;s26;/rC:;15.4545,-11.2321,0;-.5,-.866,0;14.5884,-10.7321,0;-1,-1.7321,0;13.7224,-10.2321,0;-.134,-2.2321,0;12.8564,-9.7321,0;.7321,-2.7321,0;11.9904,-9.2321,0;1.5981,-3.2321,0;2.4641,-3.7321,0;3.3301,-4.2321,0;4.1962,-4.7321,0;11.1243,-8.7321,0;5.0622,-5.2321,0;10.2583,-8.2321,0;5.9282,-5.7321,0;9.3923,-7.7321,0;6.7942,-6.2321,0;8.5263,-7.2321,0;7.6602,-6.7321,0;1,0,0;-.5,.866,0;8.0263,-8.0981,0;8.1603,-5.866,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;2.7141,-3.299,0;2.2141,-4.1651,0;3.5801,-3.799,0;3.0801,-4.6651,0;4.4462,-4.299,0;3.9462,-5.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;7.0442,-5.799,0;6.5442,-6.6651,0;8.7763,-6.799,0;7.4102,-7.1651,0;-.25,1.299,0;8.2763,-8.5311,0;7.9103,-5.433,0;

Duplicates ChEBI188210_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188210_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188210_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188210_s0.sdf

Formula	C₂₂H₄₄O₄
MW	372.59
InChIKey	KXWWULNBUIUDOT-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	23
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.66
logP	5.8345
PSA	77.76
MR	111.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.59908
PM7_Total_Energy_ev	-4480.44697
PM7_Electronic_Energy_ev	-34231.25094
PM7_Dipole_Debye	1.88135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.381
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	499.25
PM7_COSMO_Volue_cubic_ang	534.49
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	10.381
PM7_Energy_Gap_ev	11.173
PM7_Global_Hardness_ev	5.5865
PM7_Global_Softness_ev	0.17900295354873355
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.396625
PM7_Electrophilicity_ev	2.0573910543273963
OPENEYE_Name	(13~{R},14~{S})-13,14-dihydroxydocosanoic acid
SMILES	C(=O)(CCCCCCCCCCCC(C(CCCCCCCC)O)O)O
Canonical_SMILES	CCCCCCCC[C@@H]([C@@H](CCCCCCCCCCCC(=O)O)O)O
InChI	1/C22H44O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H44O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/t20-,21+/m0/s1
AuxInfo	1/1/N:2,4,6,8,10,12,13,11,14,9,15,16,7,17,18,5,19,20,3,21,22,1,25,26,23,24/E:(25,26)/F:2,4,6,8,10,12,13,11,14,9,15,16,7,17,18,5,19,20,3,21,22,1,25,26,24,23/rA:70cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s10;s14;s15;s16;s17;s18;s19;s20s21;d1;s1;s21;s22;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;s20;s21;s22;s24;s25;s26;/rC:;15.4545,-11.2321,0;-.5,-.866,0;14.5884,-10.7321,0;-1,-1.7321,0;13.7224,-10.2321,0;-.134,-2.2321,0;12.8564,-9.7321,0;.7321,-2.7321,0;11.9904,-9.2321,0;1.5981,-3.2321,0;2.4641,-3.7321,0;3.3301,-4.2321,0;4.1962,-4.7321,0;11.1243,-8.7321,0;5.0622,-5.2321,0;10.2583,-8.2321,0;5.9282,-5.7321,0;9.3923,-7.7321,0;6.7942,-6.2321,0;8.5263,-7.2321,0;7.6602,-6.7321,0;1,0,0;-.5,.866,0;8.0263,-8.0981,0;8.1603,-5.866,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;2.7141,-3.299,0;2.2141,-4.1651,0;3.5801,-3.799,0;3.0801,-4.6651,0;4.4462,-4.299,0;3.9462,-5.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;7.0442,-5.799,0;6.5442,-6.6651,0;8.7763,-6.799,0;7.4102,-7.1651,0;-.25,1.299,0;8.2763,-8.5311,0;7.9103,-5.433,0;
Duplicates	ChEBI188210_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188210_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188210_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188210_s0.sdf