CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178474_s0 (94612)

Formula C₂₁H₃₄O₈

MW 414.49

InChIKey AWZPWRYFAAHRSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.3841

PSA 103.68

MR 108.294

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.83671

PM7_Total_Energy_ev -5392.58994

PM7_Electronic_Energy_ev -40335.42086

PM7_Dipole_Debye 3.297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 493.63

PM7_COSMO_Volue_cubic_ang 530.04

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 2.975784941063267

OPENEYE_Name methyl (5~{S})-5-hydroperoxy-5-[(3~{R},5~{R})-5-[(1~{E},3~{E},5~{E},7~{S})-7-hydroperoxydodeca-1,3,5-trienyl]dioxolan-3-yl]pentanoate

SMILES C(=CC=CC(CCCCC)OO)C=CC1CC(OO1)C(CCCC(=O)OC)OO

Canonical_SMILES CCCCC[C@@H](/C=C/C=C/C=C/[C@@H]1OO[C@H](C1)[C@H](CCCC(=O)OC)OO)OO

InChI 1/C21H34O8/c1-3-4-7-11-17(26-23)12-8-5-6-9-13-18-16-20(29-28-18)19(27-24)14-10-15-21(22)25-2/h5-6,8-9,12-13,17-20,23-24H,3-4,7,10-11,14-16H2,1-2H3

InChI_3D 1S/C21H34O8/c1-3-4-7-11-17(26-23)12-8-5-6-9-13-18-16-20(29-28-18)19(27-24)14-10-15-21(22)25-2/h5-6,8-9,12-13,17-20,23-24H,3-4,7,10-11,14-16H2,1-2H3/b6-5+,12-8+,13-9+/t17-,18-,19-,20+/m0/s1

AuxInfo 1/0/N:11,12,14,16,2,1,17,4,3,15,18,6,5,19,13,8,20,9,21,10,7,22,25,26,27,28,29,23,24/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;s5s8;s8;;;s7;s11;s13;s14;s16;s17;s15;s6s18;s10s19;d7;s9;s10s23;;;s7s12;s20s25;s21s26;s1;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s26;/rC:1.5204,-3.3231,0;2.3289,-3.9116,0;1.6257,-2.3287,0;2.2236,-4.906,0;.8172,-1.7403,0;3.0321,-5.4944,0;-2.8127,5.2784,0;;1.0015,0,0;-.3065,.9518,0;2.4002,-11.4611,0;-4.3139,6.1423,0;-2.3114,4.4131,0;2.5055,-10.4666,0;-1.8102,3.5477,0;2.6108,-9.4722,0;2.7162,-8.4778,0;2.8215,-7.4833,0;-1.309,2.6824,0;2.9268,-6.4889,0;-.8077,1.8171,0;-2.3139,6.1451,0;1.3133,.9518,0;.5008,1.5426,0;1.3439,-7.1921,0;-1.6716,.3159,0;-3.8127,5.2769,0;1.9324,-6.3836,0;-1.673,1.3159,0;1.0635,-3.5261,0;2.7859,-3.7086,0;2.0827,-2.1257,0;1.7667,-5.109,0;.3602,-1.9433,0;3.4891,-5.2914,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-.7634,.7487,0;1.903,-11.4084,0;2.8974,-11.5137,0;2.3475,-11.9583,0;-4.7465,5.8916,0;-3.8812,6.3929,0;-4.5645,6.5749,0;-2.7441,4.1624,0;-1.8788,4.6637,0;3.0027,-10.5193,0;2.0083,-10.414,0;-2.2429,3.2971,0;-1.3775,3.7984,0;3.1081,-9.5249,0;2.1136,-9.4195,0;3.2134,-8.5304,0;2.2189,-8.4251,0;3.3187,-7.536,0;2.3243,-7.4307,0;-1.7416,2.4318,0;-.8763,2.933,0;3.424,-6.5416,0;-.3751,2.0677,0;.8467,-7.1394,0;-2.1043,.0653,0;

Duplicates ChEBI178474_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178474_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178474_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178474_s0.sdf

Formula	C₂₁H₃₄O₈
MW	414.49
InChIKey	AWZPWRYFAAHRSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.3841
PSA	103.68
MR	108.294
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.83671
PM7_Total_Energy_ev	-5392.58994
PM7_Electronic_Energy_ev	-40335.42086
PM7_Dipole_Debye	3.297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	493.63
PM7_COSMO_Volue_cubic_ang	530.04
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	2.975784941063267
OPENEYE_Name	methyl (5~{S})-5-hydroperoxy-5-[(3~{R},5~{R})-5-[(1~{E},3~{E},5~{E},7~{S})-7-hydroperoxydodeca-1,3,5-trienyl]dioxolan-3-yl]pentanoate
SMILES	C(=CC=CC(CCCCC)OO)C=CC1CC(OO1)C(CCCC(=O)OC)OO
Canonical_SMILES	CCCCC[C@@H](/C=C/C=C/C=C/[C@@H]1OO[C@H](C1)[C@H](CCCC(=O)OC)OO)OO
InChI	1/C21H34O8/c1-3-4-7-11-17(26-23)12-8-5-6-9-13-18-16-20(29-28-18)19(27-24)14-10-15-21(22)25-2/h5-6,8-9,12-13,17-20,23-24H,3-4,7,10-11,14-16H2,1-2H3
InChI_3D	1S/C21H34O8/c1-3-4-7-11-17(26-23)12-8-5-6-9-13-18-16-20(29-28-18)19(27-24)14-10-15-21(22)25-2/h5-6,8-9,12-13,17-20,23-24H,3-4,7,10-11,14-16H2,1-2H3/b6-5+,12-8+,13-9+/t17-,18-,19-,20+/m0/s1
AuxInfo	1/0/N:11,12,14,16,2,1,17,4,3,15,18,6,5,19,13,8,20,9,21,10,7,22,25,26,27,28,29,23,24/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;s5s8;s8;;;s7;s11;s13;s14;s16;s17;s15;s6s18;s10s19;d7;s9;s10s23;;;s7s12;s20s25;s21s26;s1;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s26;/rC:1.5204,-3.3231,0;2.3289,-3.9116,0;1.6257,-2.3287,0;2.2236,-4.906,0;.8172,-1.7403,0;3.0321,-5.4944,0;-2.8127,5.2784,0;;1.0015,0,0;-.3065,.9518,0;2.4002,-11.4611,0;-4.3139,6.1423,0;-2.3114,4.4131,0;2.5055,-10.4666,0;-1.8102,3.5477,0;2.6108,-9.4722,0;2.7162,-8.4778,0;2.8215,-7.4833,0;-1.309,2.6824,0;2.9268,-6.4889,0;-.8077,1.8171,0;-2.3139,6.1451,0;1.3133,.9518,0;.5008,1.5426,0;1.3439,-7.1921,0;-1.6716,.3159,0;-3.8127,5.2769,0;1.9324,-6.3836,0;-1.673,1.3159,0;1.0635,-3.5261,0;2.7859,-3.7086,0;2.0827,-2.1257,0;1.7667,-5.109,0;.3602,-1.9433,0;3.4891,-5.2914,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-.7634,.7487,0;1.903,-11.4084,0;2.8974,-11.5137,0;2.3475,-11.9583,0;-4.7465,5.8916,0;-3.8812,6.3929,0;-4.5645,6.5749,0;-2.7441,4.1624,0;-1.8788,4.6637,0;3.0027,-10.5193,0;2.0083,-10.414,0;-2.2429,3.2971,0;-1.3775,3.7984,0;3.1081,-9.5249,0;2.1136,-9.4195,0;3.2134,-8.5304,0;2.2189,-8.4251,0;3.3187,-7.536,0;2.3243,-7.4307,0;-1.7416,2.4318,0;-.8763,2.933,0;3.424,-6.5416,0;-.3751,2.0677,0;.8467,-7.1394,0;-2.1043,.0653,0;
Duplicates	ChEBI178474_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178474_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178474_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178474_s0.sdf