CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184901 (99588)

Formula C₂₃H₃₈O₅

MW 394.55

InChIKey VOBREYBFMGVDHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.9993

PSA 86.99

MR 115.549

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.88117

PM7_Total_Energy_ev -4814.0979

PM7_Electronic_Energy_ev -44096.69115

PM7_Dipole_Debye 3.45211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 412.54

PM7_COSMO_Volue_cubic_ang 561.66

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.207399042145594

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] (5~{Z},8~{Z},10~{E},12~{S},14~{Z})-12-hydroxyicosa-5,8,10,14-tetraenoate

SMILES C(=CCC=CCCCC(=O)OC(CO)CO)C=CC(CC=CCCCCC)O

Canonical_SMILES CCCCC/C=CC[C@@H](/C=C/C=CC/C=CCCCC(=O)OC(CO)CO)O

InChI 1/C23H38O5/c1-2-3-4-5-10-13-16-21(26)17-14-11-8-6-7-9-12-15-18-23(27)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3

InChI_3D 1S/C23H38O5/c1-2-3-4-5-10-13-16-21(26)17-14-11-8-6-7-9-12-15-18-23(27)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1

AuxInfo 1/0/N:10,16,19,18,13,11,5,3,6,7,1,12,8,2,17,14,4,15,20,21,22,23,9,25,26,27,24,28/E:(19,20)(24,25)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6;s7;s8;s9;s10;s12s15;s13;s16s18;;;s4s14;s20s21;d9;s20;s21;s22;s9s23;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s23;s25;s26;s27;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;-2.5,-4.3301,0;-3,-3.4641,0;3.5,6.0622,0;-5,-8.6603,0;0,1.7321,0;2,3.4641,0;-3,-5.1962,0;-2.5,-2.5981,0;3,5.1962,0;-4.5,-7.7942,0;2.5,4.3301,0;-3.5,-6.0622,0;-4,-6.9282,0;4.366,7.2942,0;2.634,8.2942,0;-2,-1.7321,0;3.5,7.7942,0;4.5,6.0622,0;5.2321,6.7942,0;1.768,8.7942,0;-2.866,-1.2321,0;3,6.9282,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;3.433,4.9462,0;2.567,5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;2.067,4.5801,0;2.933,4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;4.616,7.7272,0;4.116,6.8612,0;2.384,7.8612,0;2.884,8.7272,0;-1.567,-1.9821,0;3.75,8.2272,0;5.6651,7.0442,0;1.3349,8.5442,0;-2.866,-.7321,0;

Duplicates ChEBI184901

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184901.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184901.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184901.sdf

Formula	C₂₃H₃₈O₅
MW	394.55
InChIKey	VOBREYBFMGVDHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.9993
PSA	86.99
MR	115.549
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.88117
PM7_Total_Energy_ev	-4814.0979
PM7_Electronic_Energy_ev	-44096.69115
PM7_Dipole_Debye	3.45211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	412.54
PM7_COSMO_Volue_cubic_ang	561.66
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.207399042145594
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] (5~{Z},8~{Z},10~{E},12~{S},14~{Z})-12-hydroxyicosa-5,8,10,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(CO)CO)C=CC(CC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC[C@@H](/C=C/C=CC/C=CCCCC(=O)OC(CO)CO)O
InChI	1/C23H38O5/c1-2-3-4-5-10-13-16-21(26)17-14-11-8-6-7-9-12-15-18-23(27)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3
InChI_3D	1S/C23H38O5/c1-2-3-4-5-10-13-16-21(26)17-14-11-8-6-7-9-12-15-18-23(27)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1
AuxInfo	1/0/N:10,16,19,18,13,11,5,3,6,7,1,12,8,2,17,14,4,15,20,21,22,23,9,25,26,27,24,28/E:(19,20)(24,25)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6;s7;s8;s9;s10;s12s15;s13;s16s18;;;s4s14;s20s21;d9;s20;s21;s22;s9s23;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s23;s25;s26;s27;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;-2.5,-4.3301,0;-3,-3.4641,0;3.5,6.0622,0;-5,-8.6603,0;0,1.7321,0;2,3.4641,0;-3,-5.1962,0;-2.5,-2.5981,0;3,5.1962,0;-4.5,-7.7942,0;2.5,4.3301,0;-3.5,-6.0622,0;-4,-6.9282,0;4.366,7.2942,0;2.634,8.2942,0;-2,-1.7321,0;3.5,7.7942,0;4.5,6.0622,0;5.2321,6.7942,0;1.768,8.7942,0;-2.866,-1.2321,0;3,6.9282,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;3.433,4.9462,0;2.567,5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;2.067,4.5801,0;2.933,4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;4.616,7.7272,0;4.116,6.8612,0;2.384,7.8612,0;2.884,8.7272,0;-1.567,-1.9821,0;3.75,8.2272,0;5.6651,7.0442,0;1.3349,8.5442,0;-2.866,-.7321,0;
Duplicates	ChEBI184901
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184901.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184901.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184901.sdf