CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34130_s0 (10696)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey DXOYQVHGIODESM-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 9

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 3.84

logP 5.4279

PSA 49.83

MR 97.5748

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.26649

PM7_Total_Energy_ev -3773.54724

PM7_Electronic_Energy_ev -31782.31941

PM7_Dipole_Debye 1.83758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.726

PM7_LUMO_Energy_ev 0.813

PM7_COSMO_Area_square_ang 350.6

PM7_COSMO_Volue_cubic_ang 463.98

PM7_Electron_Affinity_ev -0.813

PM7_Ionization_Energy_ev 9.726

PM7_Energy_Gap_ev 10.539

PM7_Global_Hardness_ev 5.2695

PM7_Global_Softness_ev 0.18977132555270898

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.317375

PM7_Electrophilicity_ev 1.8844664816396242

OPENEYE_Name (5~{Z},8~{Z})-10-[(2~{S},3~{R})-3-[(~{Z})-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

SMILES C(=CCC1C(O1)CC=CCCCCC)CC=CCCCC(=O)O

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

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

InChI_3D 1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/t18-,19+/m1/s1

AuxInfo 1/1/N:10,17,20,19,15,2,11,5,6,1,14,4,3,18,13,12,16,9,8,7,21,23,22/E:(21,22)/F:10,17,20,19,15,2,11,5,6,1,14,4,3,18,13,12,16,9,8,7,23,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w2;w4;;;s8;;s1s2;s3s8;s4s9;s5;s6;s7;s10;s14s16;s15;s17s19;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:-2.0542,1.6674,0;-3.9341,2.35,0;-1.8799,.6827,0;2.8799,.6827,0;-4.1085,3.3347,0;3.6455,.0393,0;-7.8682,4.7001,0;;1,0,0;2.7737,-4.8841,0;-2.9942,2.0087,0;-.9399,.3413,0;1.9399,.3413,0;-5.0484,3.6761,0;3.4711,-.9453,0;-6.9283,4.3587,0;2.948,-3.8994,0;-5.9884,4.0174,0;3.2967,-1.93,0;3.1224,-2.9147,0;-8.0426,5.6848,0;.5,.8682,0;-8.6338,4.0567,0;-1.6715,1.989,0;-4.3169,2.0284,0;-2.2627,.361,0;2.9671,1.175,0;-3.7257,3.6564,0;4.1154,.21,0;-.0866,-.4924,0;1.0866,-.4924,0;2.2813,-4.7969,0;3.266,-4.9713,0;2.6865,-5.3764,0;-3.1649,1.5387,0;-2.8235,2.4787,0;-.7693,.8113,0;-1.1106,-.1286,0;2.1106,-.1286,0;1.7693,.8113,0;-5.2191,3.2061,0;-4.8778,4.146,0;2.9788,-.8582,0;3.9634,-1.0325,0;-6.7576,4.8287,0;-7.099,3.8888,0;3.4404,-3.9866,0;2.4557,-3.8122,0;-6.159,3.5474,0;-5.8177,4.4874,0;2.8044,-1.8428,0;3.7891,-2.0172,0;3.6147,-3.0019,0;2.63,-2.8275,0;-9.1038,4.2274,0;

Duplicates ChEBI34130_s0;ChEBI132276;ChEBI132277;ChEBI171868_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34130_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34130_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34130_s0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	DXOYQVHGIODESM-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	9
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	3.84
logP	5.4279
PSA	49.83
MR	97.5748
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.26649
PM7_Total_Energy_ev	-3773.54724
PM7_Electronic_Energy_ev	-31782.31941
PM7_Dipole_Debye	1.83758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.726
PM7_LUMO_Energy_ev	0.813
PM7_COSMO_Area_square_ang	350.6
PM7_COSMO_Volue_cubic_ang	463.98
PM7_Electron_Affinity_ev	-0.813
PM7_Ionization_Energy_ev	9.726
PM7_Energy_Gap_ev	10.539
PM7_Global_Hardness_ev	5.2695
PM7_Global_Softness_ev	0.18977132555270898
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.317375
PM7_Electrophilicity_ev	1.8844664816396242
OPENEYE_Name	(5~{Z},8~{Z})-10-[(2~{S},3~{R})-3-[(~{Z})-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
SMILES	C(=CCC1C(O1)CC=CCCCCC)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC/C=CC[C@H]1O[C@H]1C/C=CC/C=CCCCC(=O)O
InChI	1/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/t18-,19+/m1/s1
AuxInfo	1/1/N:10,17,20,19,15,2,11,5,6,1,14,4,3,18,13,12,16,9,8,7,21,23,22/E:(21,22)/F:10,17,20,19,15,2,11,5,6,1,14,4,3,18,13,12,16,9,8,7,23,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w2;w4;;;s8;;s1s2;s3s8;s4s9;s5;s6;s7;s10;s14s16;s15;s17s19;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:-2.0542,1.6674,0;-3.9341,2.35,0;-1.8799,.6827,0;2.8799,.6827,0;-4.1085,3.3347,0;3.6455,.0393,0;-7.8682,4.7001,0;;1,0,0;2.7737,-4.8841,0;-2.9942,2.0087,0;-.9399,.3413,0;1.9399,.3413,0;-5.0484,3.6761,0;3.4711,-.9453,0;-6.9283,4.3587,0;2.948,-3.8994,0;-5.9884,4.0174,0;3.2967,-1.93,0;3.1224,-2.9147,0;-8.0426,5.6848,0;.5,.8682,0;-8.6338,4.0567,0;-1.6715,1.989,0;-4.3169,2.0284,0;-2.2627,.361,0;2.9671,1.175,0;-3.7257,3.6564,0;4.1154,.21,0;-.0866,-.4924,0;1.0866,-.4924,0;2.2813,-4.7969,0;3.266,-4.9713,0;2.6865,-5.3764,0;-3.1649,1.5387,0;-2.8235,2.4787,0;-.7693,.8113,0;-1.1106,-.1286,0;2.1106,-.1286,0;1.7693,.8113,0;-5.2191,3.2061,0;-4.8778,4.146,0;2.9788,-.8582,0;3.9634,-1.0325,0;-6.7576,4.8287,0;-7.099,3.8888,0;3.4404,-3.9866,0;2.4557,-3.8122,0;-6.159,3.5474,0;-5.8177,4.4874,0;2.8044,-1.8428,0;3.7891,-2.0172,0;3.6147,-3.0019,0;2.63,-2.8275,0;-9.1038,4.2274,0;
Duplicates	ChEBI34130_s0;ChEBI132276;ChEBI132277;ChEBI171868_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34130_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34130_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34130_s0.sdf