CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183620_s0 (98423)

Formula C₂₈H₄₂O₈

MW 506.63

InChIKey LUVNAVZCRYWYPQ-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.29

logP 3.3423

PSA 136.68

MR 140.379

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.40934

PM7_Total_Energy_ev -6367.73067

PM7_Electronic_Energy_ev -59237.43186

PM7_Dipole_Debye 3.13767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 566.06

PM7_COSMO_Volue_cubic_ang 667.14

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 2.7102200602641364

OPENEYE_Name (2~{E},4~{E},7~{S},8~{E},10~{E},12~{E},14~{R})-7-hydroxy-7,9,13,17-tetramethyl-14-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-octadeca-2,4,8,10,12,16-hexaenoic acid

SMILES C(=CC(=CC(C)(CC=CC=CC(=O)O)O)C)C=C(C)C(CC=C(C)C)OC1C(C(C(C(O1)C)O)O)O

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

InChI 1/C28H42O8/c1-18(2)14-15-22(36-27-26(33)25(32)24(31)21(5)35-27)20(4)12-10-11-19(3)17-28(6,34)16-9-7-8-13-23(29)30/h7-14,17,21-22,24-27,31-34H,15-16H2,1-6H3,(H,29,30)/f/h29H

InChI_3D 1S/C28H42O8/c1-18(2)14-15-22(36-27-26(33)25(32)24(31)21(5)35-27)20(4)12-10-11-19(3)17-28(6,34)16-9-7-8-13-23(29)30/h7-14,17,21-22,24-27,31-34H,15-16H2,1-6H3,(H,29,30)/b9-7+,11-10+,13-8+,19-17+,20-12+/t21-,22-,24+,25+,26+,27+,28+/m1/s1

AuxInfo 1/1/N:21,22,19,20,23,24,5,2,7,1,3,6,4,9,26,25,8,12,10,11,17,27,13,15,14,16,18,28,29,31,33,32,34,35,30,36/E:(1,2)(29,30)/F:21,22,19,20,23,24,5,2,7,1,3,6,4,9,26,25,8,12,10,11,17,27,13,15,14,16,18,28,31,29,33,32,34,35,30,36/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s2;s1;w5;;;s3w8;w6;d9;s4;;s14;s14;s15;s16;s10;s11;s12;s12;s17;;s7;s9;s11s26;s8s24s25;d13;s17s18;s13;s14;s15;s16;s28;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s32;s33;s34;s35;/rC:3.0961,4.6589,0;5.7991,10.1618,0;3.8646,5.2987,0;5.1594,10.9304,0;5.4534,9.2235,0;3.2658,3.6734,0;6.0932,8.4549,0;4.4634,6.9239,0;-.3178,4.0708,0;3.6949,6.2842,0;2.4973,3.0337,0;-.4875,5.0563,0;5.5051,11.8687,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7565,6.6299,0;2.667,2.0482,0;-1.4259,5.402,0;.281,5.6961,0;-1.2132,2.441,0;5.056,5.6399,0;5.7475,7.5166,0;.6206,3.7251,0;1.5589,3.3794,0;5.4018,6.5782,0;6.4906,12.0385,0;0,2.0104,0;4.8653,12.6373,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;6.3401,6.2325,0;1.2132,2.441,0;2.6269,4.8318,0;6.2919,10.2467,0;4.3338,5.1258,0;4.6666,10.8455,0;4.9607,9.1386,0;3.735,3.5006,0;6.5859,8.5398,0;4.3785,7.4167,0;-.702,3.7509,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.9294,7.0991,0;2.5837,6.1607,0;2.2873,6.8027,0;2.1743,1.9633,0;3.1598,2.1331,0;2.7519,1.5554,0;-1.5987,4.9328,0;-1.253,5.8712,0;-1.895,5.5749,0;-.0388,6.0803,0;.6009,5.3118,0;.6653,6.0159,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;4.5869,5.8127,0;5.5252,5.467,0;4.8832,5.1707,0;5.2783,7.6894,0;6.2166,7.3437,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;5.0382,13.1065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;6.425,5.7398,0;

Duplicates ChEBI183620_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183620_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183620_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183620_s0.sdf

Formula	C₂₈H₄₂O₈
MW	506.63
InChIKey	LUVNAVZCRYWYPQ-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.29
logP	3.3423
PSA	136.68
MR	140.379
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.40934
PM7_Total_Energy_ev	-6367.73067
PM7_Electronic_Energy_ev	-59237.43186
PM7_Dipole_Debye	3.13767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	566.06
PM7_COSMO_Volue_cubic_ang	667.14
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	2.7102200602641364
OPENEYE_Name	(2~{E},4~{E},7~{S},8~{E},10~{E},12~{E},14~{R})-7-hydroxy-7,9,13,17-tetramethyl-14-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-octadeca-2,4,8,10,12,16-hexaenoic acid
SMILES	C(=CC(=CC(C)(CC=CC=CC(=O)O)O)C)C=C(C)C(CC=C(C)C)OC1C(C(C(C(O1)C)O)O)O
Canonical_SMILES	C/C(=C[C@](C/C=C/C=C/C(=O)O)(O)C)/C=C/C=C(/[C@H](O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)CC=C(C)C)C
InChI	1/C28H42O8/c1-18(2)14-15-22(36-27-26(33)25(32)24(31)21(5)35-27)20(4)12-10-11-19(3)17-28(6,34)16-9-7-8-13-23(29)30/h7-14,17,21-22,24-27,31-34H,15-16H2,1-6H3,(H,29,30)/f/h29H
InChI_3D	1S/C28H42O8/c1-18(2)14-15-22(36-27-26(33)25(32)24(31)21(5)35-27)20(4)12-10-11-19(3)17-28(6,34)16-9-7-8-13-23(29)30/h7-14,17,21-22,24-27,31-34H,15-16H2,1-6H3,(H,29,30)/b9-7+,11-10+,13-8+,19-17+,20-12+/t21-,22-,24+,25+,26+,27+,28+/m1/s1
AuxInfo	1/1/N:21,22,19,20,23,24,5,2,7,1,3,6,4,9,26,25,8,12,10,11,17,27,13,15,14,16,18,28,29,31,33,32,34,35,30,36/E:(1,2)(29,30)/F:21,22,19,20,23,24,5,2,7,1,3,6,4,9,26,25,8,12,10,11,17,27,13,15,14,16,18,28,31,29,33,32,34,35,30,36/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s2;s1;w5;;;s3w8;w6;d9;s4;;s14;s14;s15;s16;s10;s11;s12;s12;s17;;s7;s9;s11s26;s8s24s25;d13;s17s18;s13;s14;s15;s16;s28;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s32;s33;s34;s35;/rC:3.0961,4.6589,0;5.7991,10.1618,0;3.8646,5.2987,0;5.1594,10.9304,0;5.4534,9.2235,0;3.2658,3.6734,0;6.0932,8.4549,0;4.4634,6.9239,0;-.3178,4.0708,0;3.6949,6.2842,0;2.4973,3.0337,0;-.4875,5.0563,0;5.5051,11.8687,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7565,6.6299,0;2.667,2.0482,0;-1.4259,5.402,0;.281,5.6961,0;-1.2132,2.441,0;5.056,5.6399,0;5.7475,7.5166,0;.6206,3.7251,0;1.5589,3.3794,0;5.4018,6.5782,0;6.4906,12.0385,0;0,2.0104,0;4.8653,12.6373,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;6.3401,6.2325,0;1.2132,2.441,0;2.6269,4.8318,0;6.2919,10.2467,0;4.3338,5.1258,0;4.6666,10.8455,0;4.9607,9.1386,0;3.735,3.5006,0;6.5859,8.5398,0;4.3785,7.4167,0;-.702,3.7509,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.9294,7.0991,0;2.5837,6.1607,0;2.2873,6.8027,0;2.1743,1.9633,0;3.1598,2.1331,0;2.7519,1.5554,0;-1.5987,4.9328,0;-1.253,5.8712,0;-1.895,5.5749,0;-.0388,6.0803,0;.6009,5.3118,0;.6653,6.0159,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;4.5869,5.8127,0;5.5252,5.467,0;4.8832,5.1707,0;5.2783,7.6894,0;6.2166,7.3437,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;5.0382,13.1065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;6.425,5.7398,0;
Duplicates	ChEBI183620_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183620_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183620_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183620_s0.sdf