CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193525 (106855)

Formula C₂₁H₃₆O₄

MW 352.51

InChIKey VGRVXLWYKKBTNM-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.5601

PSA 66.76

MR 102.378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.11858

PM7_Total_Energy_ev -4247.67874

PM7_Electronic_Energy_ev -35154.70894

PM7_Dipole_Debye 3.5261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev 0.52

PM7_COSMO_Area_square_ang 422.12

PM7_COSMO_Volue_cubic_ang 490.08

PM7_Electron_Affinity_ev -0.52

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 10.279

PM7_Global_Hardness_ev 5.1395

PM7_Global_Softness_ev 0.1945714563673509

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -1.284875

PM7_Electrophilicity_ev 2.076056060900866

OPENEYE_Name 7-[(1~{R},4~{S},5~{R},6~{R})-6-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid

SMILES C(=CC(CCCCC)O)C1C(C2CC1OC2)CCCCCCC(=O)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1[C@@H]2OC[C@H]([C@H]1CCCCCCC(=O)O)C2)O

InChI 1/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16-,17+,18-,19-,20-/m1/s1

AuxInfo 1/1/N:10,13,16,18,17,19,15,14,20,12,11,2,1,4,5,7,21,8,6,9,3,25,22,24,23/E:(23,24)/F:10,13,16,18,17,19,15,14,20,12,11,2,1,4,5,7,21,8,6,9,3,25,24,22,23/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4s5;s6s7;s4s6;;s3;s8;s10;s11;s12;s13;s14;s15s17;s16;s19;s2s20;d3;s5s9;s3;s21;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:-1.7228,.7107,0;-2.3671,1.4755,0;-2.6014,-7.3004,0;1.3099,.4988,0;1.7572,0,0;0,1.018,0;.8934,-.5038,0;;.8786,1.5322,0;-8.2739,.422,0;-2.2657,-6.3584,0;-.5874,-1.6485,0;-7.2894,.5976,0;-1.9301,-5.4164,0;-.9231,-2.5905,0;-6.305,.7732,0;-1.5944,-4.4744,0;-1.2587,-3.5324,0;-5.3205,.9487,0;-4.336,1.1243,0;-3.3516,1.2999,0;-3.585,-7.4807,0;1.7572,1.018,0;-1.9534,-8.062,0;-3.176,.3155,0;-1.8929,.2405,0;-2.197,1.9457,0;1.7061,.8038,0;1.7066,.1945,0;2.2495,.0875,0;1.9296,-.4693,0;-.1729,1.4872,0;.897,-1.0038,0;-.4927,.0852,0;.8786,2.0322,0;-8.1861,-.0702,0;-8.7661,.3342,0;-8.3617,.9142,0;-2.7367,-6.1905,0;-1.7947,-6.5262,0;-.1164,-1.8163,0;-1.0584,-1.4806,0;-7.3772,1.0898,0;-7.2016,.1053,0;-2.4011,-5.2486,0;-1.4591,-5.5842,0;-.4521,-2.7583,0;-1.3941,-2.4226,0;-6.3928,1.2654,0;-6.2172,.2809,0;-2.0654,-4.3066,0;-1.1234,-4.6422,0;-.7877,-3.7003,0;-1.7297,-3.3646,0;-5.4083,1.441,0;-5.2327,.4565,0;-4.4238,1.6166,0;-4.2482,.6321,0;-3.4394,1.7921,0;-2.1213,-8.533,0;-3.5584,-.0067,0;

Duplicates ChEBI193525

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193525.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193525.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193525.sdf

Formula	C₂₁H₃₆O₄
MW	352.51
InChIKey	VGRVXLWYKKBTNM-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.5601
PSA	66.76
MR	102.378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.11858
PM7_Total_Energy_ev	-4247.67874
PM7_Electronic_Energy_ev	-35154.70894
PM7_Dipole_Debye	3.5261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	0.52
PM7_COSMO_Area_square_ang	422.12
PM7_COSMO_Volue_cubic_ang	490.08
PM7_Electron_Affinity_ev	-0.52
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	10.279
PM7_Global_Hardness_ev	5.1395
PM7_Global_Softness_ev	0.1945714563673509
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-1.284875
PM7_Electrophilicity_ev	2.076056060900866
OPENEYE_Name	7-[(1~{R},4~{S},5~{R},6~{R})-6-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILES	C(=CC(CCCCC)O)C1C(C2CC1OC2)CCCCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@@H]2OC[C@H]([C@H]1CCCCCCC(=O)O)C2)O
InChI	1/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16-,17+,18-,19-,20-/m1/s1
AuxInfo	1/1/N:10,13,16,18,17,19,15,14,20,12,11,2,1,4,5,7,21,8,6,9,3,25,22,24,23/E:(23,24)/F:10,13,16,18,17,19,15,14,20,12,11,2,1,4,5,7,21,8,6,9,3,25,24,22,23/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4s5;s6s7;s4s6;;s3;s8;s10;s11;s12;s13;s14;s15s17;s16;s19;s2s20;d3;s5s9;s3;s21;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:-1.7228,.7107,0;-2.3671,1.4755,0;-2.6014,-7.3004,0;1.3099,.4988,0;1.7572,0,0;0,1.018,0;.8934,-.5038,0;;.8786,1.5322,0;-8.2739,.422,0;-2.2657,-6.3584,0;-.5874,-1.6485,0;-7.2894,.5976,0;-1.9301,-5.4164,0;-.9231,-2.5905,0;-6.305,.7732,0;-1.5944,-4.4744,0;-1.2587,-3.5324,0;-5.3205,.9487,0;-4.336,1.1243,0;-3.3516,1.2999,0;-3.585,-7.4807,0;1.7572,1.018,0;-1.9534,-8.062,0;-3.176,.3155,0;-1.8929,.2405,0;-2.197,1.9457,0;1.7061,.8038,0;1.7066,.1945,0;2.2495,.0875,0;1.9296,-.4693,0;-.1729,1.4872,0;.897,-1.0038,0;-.4927,.0852,0;.8786,2.0322,0;-8.1861,-.0702,0;-8.7661,.3342,0;-8.3617,.9142,0;-2.7367,-6.1905,0;-1.7947,-6.5262,0;-.1164,-1.8163,0;-1.0584,-1.4806,0;-7.3772,1.0898,0;-7.2016,.1053,0;-2.4011,-5.2486,0;-1.4591,-5.5842,0;-.4521,-2.7583,0;-1.3941,-2.4226,0;-6.3928,1.2654,0;-6.2172,.2809,0;-2.0654,-4.3066,0;-1.1234,-4.6422,0;-.7877,-3.7003,0;-1.7297,-3.3646,0;-5.4083,1.441,0;-5.2327,.4565,0;-4.4238,1.6166,0;-4.2482,.6321,0;-3.4394,1.7921,0;-2.1213,-8.533,0;-3.5584,-.0067,0;
Duplicates	ChEBI193525
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193525.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193525.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193525.sdf