CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34450_s0 (10963)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey VBQNSZQZRAGRIX-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 5.4279

PSA 49.83

MR 97.5748

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.62682

PM7_Total_Energy_ev -3773.61724

PM7_Electronic_Energy_ev -32354.2768

PM7_Dipole_Debye 1.49686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev 0.776

PM7_COSMO_Area_square_ang 339.15

PM7_COSMO_Volue_cubic_ang 469.09

PM7_Electron_Affinity_ev -0.776

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 10.527

PM7_Global_Hardness_ev 5.2635

PM7_Global_Softness_ev 0.18998765080269783

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.315875

PM7_Electrophilicity_ev 1.9129530018048826

OPENEYE_Name 4-[(2~{S},3~{S})-3-[(2~{Z},5~{Z},8~{Z})-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid

SMILES C(=CCC=CCCCCC)CC=CCC1C(O1)CCCC(=O)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC[C@@H]1O[C@H]1CCCC(=O)O

InChI 1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/t18-,19-/m0/s1

AuxInfo 1/1/N:10,17,20,18,14,6,4,12,2,1,11,3,5,19,13,16,15,8,9,7,21,23,22/E:(21,22)/F:10,17,20,18,14,6,4,12,2,1,11,3,5,19,13,16,15,8,9,7,23,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;;s1s3;s2s4;s5s8;s6;s7;s9;s10;s14;s15s16;s17s18;d7;s8s9;s7;s1;s2;s3;s4;s5;s6;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;s23;/rC:-1.7627,-5.0205,0;-2.7023,-5.3629,0;-1.4161,-3.0508,0;-3.0489,-7.3326,0;-.4766,-2.7084,0;-3.9884,-7.675,0;4.7598,1.3654,0;;1,0,0;-4.8549,-12.5993,0;-1.5894,-4.0356,0;-2.8756,-6.3477,0;-.3033,-1.7235,0;-4.1617,-8.6598,0;3.8198,1.024,0;1.9399,.3413,0;-4.6816,-11.6144,0;-4.335,-9.6447,0;2.8799,.6827,0;-4.5083,-10.6296,0;5.5253,.722,0;.5,.8682,0;4.9341,2.35,0;-1.3796,-5.3418,0;-3.0854,-5.0416,0;-1.7993,-2.7295,0;-2.6657,-7.6539,0;-.0934,-3.0296,0;-4.3716,-7.3537,0;-.47,.1707,0;1.0866,-.4924,0;-4.3625,-12.686,0;-5.3473,-12.5127,0;-4.9415,-13.0917,0;-2.0818,-3.949,0;-1.097,-4.1223,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;-.7957,-1.6369,0;.1892,-1.8102,0;-3.6693,-8.7465,0;-4.6542,-8.5732,0;3.9905,.5541,0;3.6491,1.494,0;1.7693,.8113,0;2.1106,-.1286,0;-5.174,-11.5278,0;-4.1892,-11.7011,0;-3.8426,-9.7313,0;-4.8274,-9.5581,0;3.0505,.2127,0;2.7092,1.1527,0;-5.0007,-10.5429,0;-4.0159,-10.7162,0;5.4041,2.5207,0;

Duplicates ChEBI34450_s0;ChEBI165259;ChEBI165260

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34450_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34450_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34450_s0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	VBQNSZQZRAGRIX-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	5.4279
PSA	49.83
MR	97.5748
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.62682
PM7_Total_Energy_ev	-3773.61724
PM7_Electronic_Energy_ev	-32354.2768
PM7_Dipole_Debye	1.49686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	0.776
PM7_COSMO_Area_square_ang	339.15
PM7_COSMO_Volue_cubic_ang	469.09
PM7_Electron_Affinity_ev	-0.776
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	10.527
PM7_Global_Hardness_ev	5.2635
PM7_Global_Softness_ev	0.18998765080269783
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.315875
PM7_Electrophilicity_ev	1.9129530018048826
OPENEYE_Name	4-[(2~{S},3~{S})-3-[(2~{Z},5~{Z},8~{Z})-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
SMILES	C(=CCC=CCCCCC)CC=CCC1C(O1)CCCC(=O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC[C@@H]1O[C@H]1CCCC(=O)O
InChI	1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/t18-,19-/m0/s1
AuxInfo	1/1/N:10,17,20,18,14,6,4,12,2,1,11,3,5,19,13,16,15,8,9,7,21,23,22/E:(21,22)/F:10,17,20,18,14,6,4,12,2,1,11,3,5,19,13,16,15,8,9,7,23,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;;s1s3;s2s4;s5s8;s6;s7;s9;s10;s14;s15s16;s17s18;d7;s8s9;s7;s1;s2;s3;s4;s5;s6;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;s23;/rC:-1.7627,-5.0205,0;-2.7023,-5.3629,0;-1.4161,-3.0508,0;-3.0489,-7.3326,0;-.4766,-2.7084,0;-3.9884,-7.675,0;4.7598,1.3654,0;;1,0,0;-4.8549,-12.5993,0;-1.5894,-4.0356,0;-2.8756,-6.3477,0;-.3033,-1.7235,0;-4.1617,-8.6598,0;3.8198,1.024,0;1.9399,.3413,0;-4.6816,-11.6144,0;-4.335,-9.6447,0;2.8799,.6827,0;-4.5083,-10.6296,0;5.5253,.722,0;.5,.8682,0;4.9341,2.35,0;-1.3796,-5.3418,0;-3.0854,-5.0416,0;-1.7993,-2.7295,0;-2.6657,-7.6539,0;-.0934,-3.0296,0;-4.3716,-7.3537,0;-.47,.1707,0;1.0866,-.4924,0;-4.3625,-12.686,0;-5.3473,-12.5127,0;-4.9415,-13.0917,0;-2.0818,-3.949,0;-1.097,-4.1223,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;-.7957,-1.6369,0;.1892,-1.8102,0;-3.6693,-8.7465,0;-4.6542,-8.5732,0;3.9905,.5541,0;3.6491,1.494,0;1.7693,.8113,0;2.1106,-.1286,0;-5.174,-11.5278,0;-4.1892,-11.7011,0;-3.8426,-9.7313,0;-4.8274,-9.5581,0;3.0505,.2127,0;2.7092,1.1527,0;-5.0007,-10.5429,0;-4.0159,-10.7162,0;5.4041,2.5207,0;
Duplicates	ChEBI34450_s0;ChEBI165259;ChEBI165260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34450_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34450_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34450_s0.sdf