CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182384_s0 (97523)

Formula C₂₇H₄₄O₉

MW 512.64

InChIKey OBLUCMMNMFITHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 80

Rotat_Bonds 24

Unbranched_Chain 17

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.07

logP 2.0725

PSA 145.91

MR 137.157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.40234

PM7_Total_Energy_ev -6567.18509

PM7_Electronic_Energy_ev -63991.04741

PM7_Dipole_Debye 4.02181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev 0.65

PM7_COSMO_Area_square_ang 510.6

PM7_COSMO_Volue_cubic_ang 680.65

PM7_Electron_Affinity_ev -0.65

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 10.244

PM7_Global_Hardness_ev 5.122

PM7_Global_Softness_ev 0.1952362358453729

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.2805

PM7_Electrophilicity_ev 1.952243654822335

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C27H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,12-13,21-22,24-29,31-33H,2,5,8,11,14-20H2,1H3

InChI_3D 1S/C27H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,12-13,21-22,24-29,31-33H,2,5,8,11,14-20H2,1H3/b4-3-,7-6-,10-9-,13-12-/t21-,22+,24+,25-,26-,27+/m0/s1

AuxInfo 1/0/N:15,19,7,5,17,3,1,16,2,4,18,6,8,20,23,24,21,22,25,26,27,13,9,11,10,12,14,33,34,28,31,30,32,35,36,29/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s10;s10;s11;s12;;s1s2;s3s5;s4s6;s7s15;s8;s9;s13;s20;s21s23;;;s25s26;d9;s13s14;s10;s11;s12;s22;s27;s9s25;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;s31;s32;s33;s34;/rC:7.0387,15.7476,0;6.3473,13.8709,0;8.0242,15.9173,0;5.3618,13.7011,0;9.3037,14.3802,0;4.6704,11.8244,0;10.2892,14.55,0;3.6849,11.6547,0;1.9563,6.963,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.5687,13.0129,0;6.693,14.8092,0;8.6639,15.1488,0;5.0161,12.7628,0;10.929,13.7814,0;3.3392,10.7163,0;2.302,7.9013,0;-1.4725,3.1448,0;2.9934,9.778,0;2.6477,8.8396,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.843,3.972,0;2.5961,6.1944,0;1.2132,2.441,0;6.7188,16.1319,0;6.6671,13.4866,0;8.197,16.3865,0;5.0419,14.0854,0;9.1309,13.911,0;4.9902,11.4402,0;10.4621,15.0192,0;3.365,12.039,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;11.1845,12.693,0;11.953,13.3327,0;11.8886,12.6286,0;7.1621,14.6364,0;6.2238,14.9821,0;8.2797,14.8289,0;9.0482,15.4687,0;5.4852,12.5899,0;4.5469,12.9356,0;10.5447,13.4615,0;11.3132,14.1013,0;3.8083,10.5435,0;2.87,10.8892,0;1.8328,8.0742,0;2.7712,7.7285,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4626,9.6051,0;2.5243,9.9508,0;2.1786,9.0125,0;3.1169,8.6668,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.2273,4.2919,0;

Duplicates ChEBI182384_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182384_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182384_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182384_s0.sdf

Formula	C₂₇H₄₄O₉
MW	512.64
InChIKey	OBLUCMMNMFITHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	80
Rotat_Bonds	24
Unbranched_Chain	17
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.07
logP	2.0725
PSA	145.91
MR	137.157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.40234
PM7_Total_Energy_ev	-6567.18509
PM7_Electronic_Energy_ev	-63991.04741
PM7_Dipole_Debye	4.02181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	0.65
PM7_COSMO_Area_square_ang	510.6
PM7_COSMO_Volue_cubic_ang	680.65
PM7_Electron_Affinity_ev	-0.65
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	10.244
PM7_Global_Hardness_ev	5.122
PM7_Global_Softness_ev	0.1952362358453729
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.2805
PM7_Electrophilicity_ev	1.952243654822335
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C27H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,12-13,21-22,24-29,31-33H,2,5,8,11,14-20H2,1H3
InChI_3D	1S/C27H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,12-13,21-22,24-29,31-33H,2,5,8,11,14-20H2,1H3/b4-3-,7-6-,10-9-,13-12-/t21-,22+,24+,25-,26-,27+/m0/s1
AuxInfo	1/0/N:15,19,7,5,17,3,1,16,2,4,18,6,8,20,23,24,21,22,25,26,27,13,9,11,10,12,14,33,34,28,31,30,32,35,36,29/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s10;s10;s11;s12;;s1s2;s3s5;s4s6;s7s15;s8;s9;s13;s20;s21s23;;;s25s26;d9;s13s14;s10;s11;s12;s22;s27;s9s25;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;s31;s32;s33;s34;/rC:7.0387,15.7476,0;6.3473,13.8709,0;8.0242,15.9173,0;5.3618,13.7011,0;9.3037,14.3802,0;4.6704,11.8244,0;10.2892,14.55,0;3.6849,11.6547,0;1.9563,6.963,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.5687,13.0129,0;6.693,14.8092,0;8.6639,15.1488,0;5.0161,12.7628,0;10.929,13.7814,0;3.3392,10.7163,0;2.302,7.9013,0;-1.4725,3.1448,0;2.9934,9.778,0;2.6477,8.8396,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.843,3.972,0;2.5961,6.1944,0;1.2132,2.441,0;6.7188,16.1319,0;6.6671,13.4866,0;8.197,16.3865,0;5.0419,14.0854,0;9.1309,13.911,0;4.9902,11.4402,0;10.4621,15.0192,0;3.365,12.039,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;11.1845,12.693,0;11.953,13.3327,0;11.8886,12.6286,0;7.1621,14.6364,0;6.2238,14.9821,0;8.2797,14.8289,0;9.0482,15.4687,0;5.4852,12.5899,0;4.5469,12.9356,0;10.5447,13.4615,0;11.3132,14.1013,0;3.8083,10.5435,0;2.87,10.8892,0;1.8328,8.0742,0;2.7712,7.7285,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4626,9.6051,0;2.5243,9.9508,0;2.1786,9.0125,0;3.1169,8.6668,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.2273,4.2919,0;
Duplicates	ChEBI182384_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182384_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182384_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182384_s0.sdf