CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15631_s0 (5041)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey SGTUOBURCVMACZ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 3

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 2.89

logP 4.3987

PSA 70.06

MR 98.7366

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.9122

PM7_Total_Energy_ev -4068.78228

PM7_Electronic_Energy_ev -34689.07983

PM7_Dipole_Debye 3.469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev 0.536

PM7_COSMO_Area_square_ang 354.84

PM7_COSMO_Volue_cubic_ang 482.62

PM7_Electron_Affinity_ev -0.536

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 10.248

PM7_Global_Hardness_ev 5.124

PM7_Global_Softness_ev 0.195160031225605

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.281

PM7_Electrophilicity_ev 2.0540343481654957

OPENEYE_Name (5~{Z},8~{R},9~{E})-8-hydroxy-10-[(2~{R},3~{S})-3-[(~{Z})-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid

SMILES C(=CC(CC=CCCCC(=O)O)O)C1C(O1)CC=CCCCCC

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

InChI 1/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17-,18+,19-/m1/s1

AuxInfo 1/1/N:10,16,19,18,12,4,5,13,6,3,17,14,11,15,2,1,20,9,8,7,24,21,23,22/E:(22,23)/F:10,16,19,18,12,4,5,13,6,3,17,14,11,15,2,1,20,9,8,7,24,23,21,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;s1;s8;;s3s9;s4;s5;s6;s7;s10;s13s15;s12;s16s18;s2s14;d7;s8s9;s7;s20;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;s23;s24;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;2.8799,.6827,0;3.6455,.0393,0;-.8665,-4.9244,0;-1.6327,-4.2818,0;-1.5596,-8.8638,0;;1,0,0;2.7737,-4.8841,0;1.9399,.3413,0;3.4711,-.9453,0;-1.0398,-5.9092,0;-1.4594,-3.297,0;-1.3863,-7.879,0;2.948,-3.8994,0;-1.213,-6.8941,0;3.2967,-1.93,0;3.1224,-2.9147,0;-1.2862,-2.3121,0;-.7933,-9.5063,0;.5,.8682,0;-2.4992,-9.2062,0;-2.271,-2.1388,0;.2098,-1.3061,0;-1.496,-1.006,0;2.9671,1.175,0;4.1154,.21,0;-.3967,-4.7532,0;-2.1025,-4.453,0;-.47,.1707,0;1.0866,-.4924,0;2.2813,-4.7969,0;3.266,-4.9713,0;2.6865,-5.3764,0;2.1106,-.1286,0;1.7693,.8113,0;2.9788,-.8582,0;3.9634,-1.0325,0;-1.5322,-5.8226,0;-.5473,-5.9959,0;-.967,-3.3836,0;-1.9519,-3.2103,0;-.8939,-7.9656,0;-1.8788,-7.7923,0;3.4404,-3.9866,0;2.4557,-3.8122,0;-1.7055,-6.8074,0;-.7206,-6.9807,0;2.8044,-1.8428,0;3.7891,-2.0172,0;3.6147,-3.0019,0;2.63,-2.8275,0;-.7937,-2.3987,0;-2.5858,-9.6986,0;-2.4422,-1.669,0;

Duplicates ChEBI15631_s0;ChEBI75690;ChEBI75692;ChEBI132809

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15631_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15631_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15631_s0.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	SGTUOBURCVMACZ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	3
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	2.89
logP	4.3987
PSA	70.06
MR	98.7366
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.9122
PM7_Total_Energy_ev	-4068.78228
PM7_Electronic_Energy_ev	-34689.07983
PM7_Dipole_Debye	3.469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	0.536
PM7_COSMO_Area_square_ang	354.84
PM7_COSMO_Volue_cubic_ang	482.62
PM7_Electron_Affinity_ev	-0.536
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	10.248
PM7_Global_Hardness_ev	5.124
PM7_Global_Softness_ev	0.195160031225605
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.281
PM7_Electrophilicity_ev	2.0540343481654957
OPENEYE_Name	(5~{Z},8~{R},9~{E})-8-hydroxy-10-[(2~{R},3~{S})-3-[(~{Z})-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
SMILES	C(=CC(CC=CCCCC(=O)O)O)C1C(O1)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC[C@@H]1O[C@@H]1/C=C/[C@@H](C/C=CCCCC(=O)O)O
InChI	1/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17-,18+,19-/m1/s1
AuxInfo	1/1/N:10,16,19,18,12,4,5,13,6,3,17,14,11,15,2,1,20,9,8,7,24,21,23,22/E:(22,23)/F:10,16,19,18,12,4,5,13,6,3,17,14,11,15,2,1,20,9,8,7,24,23,21,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;s1;s8;;s3s9;s4;s5;s6;s7;s10;s13s15;s12;s16s18;s2s14;d7;s8s9;s7;s20;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;s23;s24;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;2.8799,.6827,0;3.6455,.0393,0;-.8665,-4.9244,0;-1.6327,-4.2818,0;-1.5596,-8.8638,0;;1,0,0;2.7737,-4.8841,0;1.9399,.3413,0;3.4711,-.9453,0;-1.0398,-5.9092,0;-1.4594,-3.297,0;-1.3863,-7.879,0;2.948,-3.8994,0;-1.213,-6.8941,0;3.2967,-1.93,0;3.1224,-2.9147,0;-1.2862,-2.3121,0;-.7933,-9.5063,0;.5,.8682,0;-2.4992,-9.2062,0;-2.271,-2.1388,0;.2098,-1.3061,0;-1.496,-1.006,0;2.9671,1.175,0;4.1154,.21,0;-.3967,-4.7532,0;-2.1025,-4.453,0;-.47,.1707,0;1.0866,-.4924,0;2.2813,-4.7969,0;3.266,-4.9713,0;2.6865,-5.3764,0;2.1106,-.1286,0;1.7693,.8113,0;2.9788,-.8582,0;3.9634,-1.0325,0;-1.5322,-5.8226,0;-.5473,-5.9959,0;-.967,-3.3836,0;-1.9519,-3.2103,0;-.8939,-7.9656,0;-1.8788,-7.7923,0;3.4404,-3.9866,0;2.4557,-3.8122,0;-1.7055,-6.8074,0;-.7206,-6.9807,0;2.8044,-1.8428,0;3.7891,-2.0172,0;3.6147,-3.0019,0;2.63,-2.8275,0;-.7937,-2.3987,0;-2.5858,-9.6986,0;-2.4422,-1.669,0;
Duplicates	ChEBI15631_s0;ChEBI75690;ChEBI75692;ChEBI132809
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15631_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15631_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15631_s0.sdf