CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185511 (100135)

Formula C₂₂H₃₂O₆

MW 392.49

InChIKey QMVMCSYNPSQOII-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 4.8496

PSA 85.22

MR 108.343

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.9099

PM7_Total_Energy_ev -4899.64977

PM7_Electronic_Energy_ev -43485.19625

PM7_Dipole_Debye 3.51724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev 0.436

PM7_COSMO_Area_square_ang 389.14

PM7_COSMO_Volue_cubic_ang 525.01

PM7_Electron_Affinity_ev -0.436

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 2.0033900454592417

OPENEYE_Name (4~{Z},7~{Z},10~{S},11~{E})-10-hydroperoxy-12-[(1~{R},4~{S},5~{S},6~{R})-6-[(~{Z})-pent-2-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]dodeca-4,7,11-trienoic acid

SMILES C(=CC(CC=CCC=CCCC(=O)O)OO)C1C(C2CC1OO2)CC=CCC

Canonical_SMILES CC/C=CC[C@H]1[C@@H]2OO[C@H]([C@H]1/C=C/[C@H](C/C=CC/C=CCCC(=O)O)OO)C2

InChI 1/C22H32O6/c1-2-3-8-12-18-19(21-16-20(18)27-28-21)15-14-17(26-25)11-9-6-4-5-7-10-13-22(23)24/h3,5-9,14-15,17-21,25H,2,4,10-13,16H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H32O6/c1-2-3-8-12-18-19(21-16-20(18)27-28-21)15-14-17(26-25)11-9-6-4-5-7-10-13-22(23)24/h3,5-9,14-15,17-21,25H,2,4,10-13,16H2,1H3,(H,23,24)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1

AuxInfo 1/1/N:15,18,8,16,3,4,6,5,7,19,20,17,21,2,1,10,22,12,11,14,13,9,23,26,27,28,25,24/E:(23,24)/F:15,18,8,16,3,4,6,5,7,19,20,17,21,2,1,10,22,12,11,14,13,9,26,23,27,28,25,24/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;;;s1;s11;s10s11;s10s12;;s3s4;s5s12;s8s15;s6;s7;s9s19;s2s20;d9;s13;s14s24;s9;;s22s27;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;/rC:-.5874,-1.6485,0;-1.571,-1.8288,0;-4.2329,-6.719,0;-3.5616,-4.835,0;-2.7073,.5351,0;-5.2166,-6.8993,0;-2.578,-4.6547,0;-3.3516,1.2999,0;-6.2235,-9.7252,0;1.3099,.4988,0;;0,1.018,0;.8934,-.5038,0;.8786,1.5322,0;-2.6712,3.1806,0;-3.8973,-5.777,0;-1.7228,.7107,0;-3.0114,2.2403,0;-5.5522,-7.8413,0;-2.2423,-3.7127,0;-5.8879,-8.7832,0;-1.9067,-2.7708,0;-7.2072,-9.9055,0;1.7572,0,0;1.7572,1.018,0;-5.5756,-10.4869,0;-.7844,-4.09,0;-.9647,-3.1064,0;-.2634,-2.0293,0;-1.895,-1.4479,0;-3.909,-7.0998,0;-3.8856,-4.4542,0;-2.8774,.065,0;-5.5405,-6.5184,0;-2.254,-5.0356,0;-3.8438,1.2121,0;1.7061,.8038,0;1.7066,.1945,0;-.4927,.0852,0;-.1729,1.4872,0;.897,-1.0038,0;.8786,2.0322,0;-2.201,3.0106,0;-3.1414,3.3507,0;-2.5011,3.6508,0;-4.3683,-5.6092,0;-3.4263,-5.9448,0;-1.8106,1.203,0;-1.635,.2185,0;-2.5412,2.0702,0;-3.4816,2.4104,0;-5.0812,-8.0091,0;-6.0232,-7.6734,0;-2.7133,-3.5449,0;-1.7714,-3.8806,0;-6.3589,-8.6154,0;-5.4169,-8.9511,0;-2.3777,-2.6029,0;-5.7434,-10.9579,0;-.3134,-4.2579,0;

Duplicates ChEBI185511

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185511.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185511.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185511.sdf

Formula	C₂₂H₃₂O₆
MW	392.49
InChIKey	QMVMCSYNPSQOII-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	4.8496
PSA	85.22
MR	108.343
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.9099
PM7_Total_Energy_ev	-4899.64977
PM7_Electronic_Energy_ev	-43485.19625
PM7_Dipole_Debye	3.51724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	0.436
PM7_COSMO_Area_square_ang	389.14
PM7_COSMO_Volue_cubic_ang	525.01
PM7_Electron_Affinity_ev	-0.436
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	2.0033900454592417
OPENEYE_Name	(4~{Z},7~{Z},10~{S},11~{E})-10-hydroperoxy-12-[(1~{R},4~{S},5~{S},6~{R})-6-[(~{Z})-pent-2-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]dodeca-4,7,11-trienoic acid
SMILES	C(=CC(CC=CCC=CCCC(=O)O)OO)C1C(C2CC1OO2)CC=CCC
Canonical_SMILES	CC/C=CC[C@H]1[C@@H]2OO[C@H]([C@H]1/C=C/[C@H](C/C=CC/C=CCCC(=O)O)OO)C2
InChI	1/C22H32O6/c1-2-3-8-12-18-19(21-16-20(18)27-28-21)15-14-17(26-25)11-9-6-4-5-7-10-13-22(23)24/h3,5-9,14-15,17-21,25H,2,4,10-13,16H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H32O6/c1-2-3-8-12-18-19(21-16-20(18)27-28-21)15-14-17(26-25)11-9-6-4-5-7-10-13-22(23)24/h3,5-9,14-15,17-21,25H,2,4,10-13,16H2,1H3,(H,23,24)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1
AuxInfo	1/1/N:15,18,8,16,3,4,6,5,7,19,20,17,21,2,1,10,22,12,11,14,13,9,23,26,27,28,25,24/E:(23,24)/F:15,18,8,16,3,4,6,5,7,19,20,17,21,2,1,10,22,12,11,14,13,9,26,23,27,28,25,24/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;;;s1;s11;s10s11;s10s12;;s3s4;s5s12;s8s15;s6;s7;s9s19;s2s20;d9;s13;s14s24;s9;;s22s27;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;/rC:-.5874,-1.6485,0;-1.571,-1.8288,0;-4.2329,-6.719,0;-3.5616,-4.835,0;-2.7073,.5351,0;-5.2166,-6.8993,0;-2.578,-4.6547,0;-3.3516,1.2999,0;-6.2235,-9.7252,0;1.3099,.4988,0;;0,1.018,0;.8934,-.5038,0;.8786,1.5322,0;-2.6712,3.1806,0;-3.8973,-5.777,0;-1.7228,.7107,0;-3.0114,2.2403,0;-5.5522,-7.8413,0;-2.2423,-3.7127,0;-5.8879,-8.7832,0;-1.9067,-2.7708,0;-7.2072,-9.9055,0;1.7572,0,0;1.7572,1.018,0;-5.5756,-10.4869,0;-.7844,-4.09,0;-.9647,-3.1064,0;-.2634,-2.0293,0;-1.895,-1.4479,0;-3.909,-7.0998,0;-3.8856,-4.4542,0;-2.8774,.065,0;-5.5405,-6.5184,0;-2.254,-5.0356,0;-3.8438,1.2121,0;1.7061,.8038,0;1.7066,.1945,0;-.4927,.0852,0;-.1729,1.4872,0;.897,-1.0038,0;.8786,2.0322,0;-2.201,3.0106,0;-3.1414,3.3507,0;-2.5011,3.6508,0;-4.3683,-5.6092,0;-3.4263,-5.9448,0;-1.8106,1.203,0;-1.635,.2185,0;-2.5412,2.0702,0;-3.4816,2.4104,0;-5.0812,-8.0091,0;-6.0232,-7.6734,0;-2.7133,-3.5449,0;-1.7714,-3.8806,0;-6.3589,-8.6154,0;-5.4169,-8.9511,0;-2.3777,-2.6029,0;-5.7434,-10.9579,0;-.3134,-4.2579,0;
Duplicates	ChEBI185511
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185511.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185511.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185511.sdf