CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187234_s0 (101673)

Formula C₂₄H₄₆O₄

MW 398.63

InChIKey AKVZFALHMAASOY-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 24

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 7.11

logP 6.3907

PSA 77.76

MR 121.103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.09965

PM7_Total_Energy_ev -4752.64516

PM7_Electronic_Energy_ev -43765.57638

PM7_Dipole_Debye 1.63392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.078

PM7_LUMO_Energy_ev 0.677

PM7_COSMO_Area_square_ang 462.92

PM7_COSMO_Volue_cubic_ang 590.64

PM7_Electron_Affinity_ev -0.677

PM7_Ionization_Energy_ev 10.078

PM7_Energy_Gap_ev 10.755

PM7_Global_Hardness_ev 5.3775

PM7_Global_Softness_ev 0.18596001859600186

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -1.344375

PM7_Electrophilicity_ev 2.0543654346815434

OPENEYE_Name (~{E},11~{R},13~{S})-11,13-dihydroxytetracos-9-enoic acid

SMILES C(=CC(CC(CCCCCCCCCCC)O)O)CCCCCCCC(=O)O

Canonical_SMILES CCCCCCCCCCC[C@@H](C[C@H](/C=C/CCCCCCCC(=O)O)O)O

InChI 1/C24H46O4/c1-2-3-4-5-6-7-9-12-15-18-22(25)21-23(26)19-16-13-10-8-11-14-17-20-24(27)28/h16,19,22-23,25-26H,2-15,17-18,20-21H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H46O4/c1-2-3-4-5-6-7-9-12-15-18-22(25)21-23(26)19-16-13-10-8-11-14-17-20-24(27)28/h16,19,22-23,25-26H,2-15,17-18,20-21H2,1H3,(H,27,28)/b19-16+/t22-,23-/m0/s1

AuxInfo 1/1/N:4,7,10,13,15,16,17,11,18,8,14,19,5,12,20,1,9,21,2,6,22,24,23,3,28,27,25,26/E:(27,28)/F:4,7,10,13,15,16,17,11,18,8,14,19,5,12,20,1,9,21,2,6,22,24,23,3,28,27,26,25/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s13;s15;s16;s17;s18;s19;s20;;s2s22;s21s22;d3;s3;s23;s24;s1;s2;s4;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;s21;s22;s22;s23;s24;s26;s27;s28;/rC:;-.5,-.866,0;-4,6.9282,0;6.5,-12.9904,0;-.5,.866,0;-3.5,6.0622,0;6,-12.1244,0;-1,1.7321,0;-3,5.1962,0;5.5,-11.2583,0;-1.5,2.5981,0;-2.5,4.3301,0;5,-10.3923,0;-2,3.4641,0;4.5,-9.5263,0;4,-8.6603,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;.5,-2.5981,0;0,-1.7321,0;1,-3.4641,0;-3.5,7.7942,0;-5,6.9282,0;-.866,-2.2321,0;1.866,-2.9641,0;.5,0,0;-1,-.866,0;6.933,-12.7404,0;6.067,-13.2404,0;6.75,-13.4234,0;-.933,.616,0;-.067,1.116,0;-3.067,6.3122,0;-3.933,5.8122,0;5.567,-12.3744,0;6.433,-11.8744,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;5.067,-11.5083,0;5.933,-11.0083,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;4.567,-10.6423,0;5.433,-10.1423,0;-2.433,3.2141,0;-1.567,3.7141,0;4.067,-9.7763,0;4.933,-9.2763,0;4.433,-8.4103,0;3.567,-8.9103,0;3.933,-7.5442,0;3.067,-8.0442,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;.567,-3.7141,0;-5.25,7.3612,0;-1.299,-1.9821,0;2.299,-3.2141,0;

Duplicates ChEBI187234_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187234_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187234_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187234_s0.sdf

Formula	C₂₄H₄₆O₄
MW	398.63
InChIKey	AKVZFALHMAASOY-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	24
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	7.11
logP	6.3907
PSA	77.76
MR	121.103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.09965
PM7_Total_Energy_ev	-4752.64516
PM7_Electronic_Energy_ev	-43765.57638
PM7_Dipole_Debye	1.63392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.078
PM7_LUMO_Energy_ev	0.677
PM7_COSMO_Area_square_ang	462.92
PM7_COSMO_Volue_cubic_ang	590.64
PM7_Electron_Affinity_ev	-0.677
PM7_Ionization_Energy_ev	10.078
PM7_Energy_Gap_ev	10.755
PM7_Global_Hardness_ev	5.3775
PM7_Global_Softness_ev	0.18596001859600186
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-1.344375
PM7_Electrophilicity_ev	2.0543654346815434
OPENEYE_Name	(~{E},11~{R},13~{S})-11,13-dihydroxytetracos-9-enoic acid
SMILES	C(=CC(CC(CCCCCCCCCCC)O)O)CCCCCCCC(=O)O
Canonical_SMILES	CCCCCCCCCCC[C@@H](C[C@H](/C=C/CCCCCCCC(=O)O)O)O
InChI	1/C24H46O4/c1-2-3-4-5-6-7-9-12-15-18-22(25)21-23(26)19-16-13-10-8-11-14-17-20-24(27)28/h16,19,22-23,25-26H,2-15,17-18,20-21H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H46O4/c1-2-3-4-5-6-7-9-12-15-18-22(25)21-23(26)19-16-13-10-8-11-14-17-20-24(27)28/h16,19,22-23,25-26H,2-15,17-18,20-21H2,1H3,(H,27,28)/b19-16+/t22-,23-/m0/s1
AuxInfo	1/1/N:4,7,10,13,15,16,17,11,18,8,14,19,5,12,20,1,9,21,2,6,22,24,23,3,28,27,25,26/E:(27,28)/F:4,7,10,13,15,16,17,11,18,8,14,19,5,12,20,1,9,21,2,6,22,24,23,3,28,27,26,25/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s13;s15;s16;s17;s18;s19;s20;;s2s22;s21s22;d3;s3;s23;s24;s1;s2;s4;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;s21;s22;s22;s23;s24;s26;s27;s28;/rC:;-.5,-.866,0;-4,6.9282,0;6.5,-12.9904,0;-.5,.866,0;-3.5,6.0622,0;6,-12.1244,0;-1,1.7321,0;-3,5.1962,0;5.5,-11.2583,0;-1.5,2.5981,0;-2.5,4.3301,0;5,-10.3923,0;-2,3.4641,0;4.5,-9.5263,0;4,-8.6603,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;.5,-2.5981,0;0,-1.7321,0;1,-3.4641,0;-3.5,7.7942,0;-5,6.9282,0;-.866,-2.2321,0;1.866,-2.9641,0;.5,0,0;-1,-.866,0;6.933,-12.7404,0;6.067,-13.2404,0;6.75,-13.4234,0;-.933,.616,0;-.067,1.116,0;-3.067,6.3122,0;-3.933,5.8122,0;5.567,-12.3744,0;6.433,-11.8744,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;5.067,-11.5083,0;5.933,-11.0083,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;4.567,-10.6423,0;5.433,-10.1423,0;-2.433,3.2141,0;-1.567,3.7141,0;4.067,-9.7763,0;4.933,-9.2763,0;4.433,-8.4103,0;3.567,-8.9103,0;3.933,-7.5442,0;3.067,-8.0442,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;.567,-3.7141,0;-5.25,7.3612,0;-1.299,-1.9821,0;2.299,-3.2141,0;
Duplicates	ChEBI187234_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187234_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187234_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187234_s0.sdf