CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189281 (103530)

Formula C₃₈H₆₈O₁₁

MW 700.95

InChIKey IXACCXKOOUBCOZ-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 117

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.66

logP 3.8206

PSA 197.37

MR 193.318

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.89151

PM7_Total_Energy_ev -8835.46946

PM7_Electronic_Energy_ev -106016.78236

PM7_Dipole_Debye 7.64946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev 0.662

PM7_COSMO_Area_square_ang 686.84

PM7_COSMO_Volue_cubic_ang 952.44

PM7_Electron_Affinity_ev -0.662

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 10.047

PM7_Global_Hardness_ev 5.0235

PM7_Global_Softness_ev 0.19906439733253709

PM7_Chemical_Potential_ev -4.3615

PM7_Electronigativity_ev 4.3615

PM7_Back_Donation_Energy_ev -1.255875

PM7_Electrophilicity_ev 1.8933693888723002

OPENEYE_Name (2~{R},3~{S},4~{E},6~{S},7~{S},8~{E},10~{S},11~{S},12~{E},14~{S},15~{R},16~{S},18~{S},20~{S})-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-docosa-4,8,12-trienoic acid

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

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

InChI 1/C38H68O11/c1-12-19(2)13-20(3)14-26(9)36(49-38-35(45)34(44)33(43)29(18-39)48-38)27(10)17-24(7)31(41)22(5)15-21(4)30(40)23(6)16-25(8)32(42)28(11)37(46)47/h15-17,19-20,22-23,26-36,38-45H,12-14,18H2,1-11H3,(H,46,47)/f/h46H

InChI_3D 1S/C38H68O11/c1-12-19(2)13-20(3)14-26(9)36(49-38-35(45)34(44)33(43)29(18-39)48-38)27(10)17-24(7)31(41)22(5)15-21(4)30(40)23(6)16-25(8)32(42)28(11)37(46)47/h15-17,19-20,22-23,26-36,38-45H,12-14,18H2,1-11H3,(H,46,47)/b21-15+,24-17+,25-16+/t19-,20-,22-,23-,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,38-/m0/s1

AuxInfo 1/1/N:16,21,22,13,17,18,15,14,23,19,20,25,26,27,1,2,3,24,35,36,4,28,29,6,5,37,30,34,11,31,32,33,9,8,10,38,7,12,45,46,47,48,43,42,44,39,41,40,49/E:(46,47)/F:16,21,22,13,17,18,15,14,23,19,20,25,26,27,1,2,3,24,35,36,4,28,29,6,5,37,30,34,11,31,32,33,9,8,10,38,7,12,45,46,47,48,43,42,44,41,39,40,49/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;;s8;s8;s9;s10;s4;s5;s6;;;;;;;;;s11;s16;;;s1s17;s2s18;s3s19;s4s29;s6s28;s5;s7s20s33;s21s25s26;s22s26s27;s23s27;s30s37;d7;s11s12;s7;s8;s9;s10;s24;s31;s32;s33;s12s38;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s41;s42;s43;s44;s45;s46;s47;s48;/rC:.0796,7.6544,0;-2.9052,9.677,0;.9663,4.6634,0;-.0902,8.6399,0;-3.0749,10.6625,0;.3265,5.432,0;-4.6059,12.2923,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6784,9.2796,0;-2.3064,11.3023,0;-.659,5.2622,0;8.1273,.9594,0;1.9563,6.963,0;-2.3125,8.393,0;.2749,2.7868,0;-5.89,11.6996,0;5.9049,.7125,0;4.7197,3.2806,0;2.1516,2.0953,0;-2.5903,1.1954,0;7.189,1.3051,0;5.3123,1.9965,0;3.4356,2.688,0;1.018,7.3087,0;-1.9668,9.3313,0;.6206,3.7251,0;-1.0285,8.9856,0;.6722,6.3703,0;-4.0133,11.0082,0;-4.9516,11.3539,0;6.2506,1.6508,0;4.3739,2.3422,0;2.4973,3.0337,0;1.5589,3.3794,0;-3.6204,12.462,0;0,2.0104,0;-5.2457,13.0608,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.6828,9.9239,0;-.2661,6.7161,0;-4.359,10.0699,0;1.2132,2.441,0;-.3047,7.3345,0;-3.2895,9.3571,0;1.459,4.7483,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.9983,8.8954,0;.3585,9.6639,0;1.0627,9.5995,0;-1.9865,10.918,0;-1.9221,11.6222,0;-2.6263,11.6866,0;-.7438,5.755,0;-1.1517,5.1773,0;-.5741,4.7695,0;7.9545,.4902,0;8.3002,1.4286,0;8.5965,.7865,0;2.1292,7.4321,0;1.7834,6.4938,0;2.4255,6.7901,0;-1.8434,8.2201,0;-2.7817,8.5658,0;-2.4854,7.9238,0;-.1943,2.9596,0;.744,2.6139,0;.102,2.3176,0;-5.7171,12.1688,0;-6.0628,11.2305,0;-6.3591,11.8725,0;5.4357,.8853,0;6.3741,.5396,0;5.7321,.2433,0;4.2505,3.4534,0;5.1888,3.1077,0;4.8925,3.7497,0;1.6824,2.2682,0;2.6207,1.9225,0;1.9787,1.6262,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.3618,1.7743,0;7.0161,.8359,0;5.1394,1.5274,0;5.4851,2.4657,0;3.2628,2.2188,0;3.6085,3.1571,0;1.1908,7.7779,0;-1.794,9.8005,0;.1514,3.898,0;-1.2013,8.5164,0;1.1414,6.1975,0;-3.8404,11.4774,0;-5.1245,10.8848,0;6.4235,2.12,0;4.2011,1.8731,0;2.6701,3.5028,0;1.7318,3.8486,0;-5.0728,13.53,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.0027,10.3082,0;-.6504,6.3962,0;-4.8517,9.985,0;

Duplicates ChEBI189281

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189281.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189281.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189281.sdf

Formula	C₃₈H₆₈O₁₁
MW	700.95
InChIKey	IXACCXKOOUBCOZ-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	117
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.66
logP	3.8206
PSA	197.37
MR	193.318
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.89151
PM7_Total_Energy_ev	-8835.46946
PM7_Electronic_Energy_ev	-106016.78236
PM7_Dipole_Debye	7.64946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	0.662
PM7_COSMO_Area_square_ang	686.84
PM7_COSMO_Volue_cubic_ang	952.44
PM7_Electron_Affinity_ev	-0.662
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	10.047
PM7_Global_Hardness_ev	5.0235
PM7_Global_Softness_ev	0.19906439733253709
PM7_Chemical_Potential_ev	-4.3615
PM7_Electronigativity_ev	4.3615
PM7_Back_Donation_Energy_ev	-1.255875
PM7_Electrophilicity_ev	1.8933693888723002
OPENEYE_Name	(2~{R},3~{S},4~{E},6~{S},7~{S},8~{E},10~{S},11~{S},12~{E},14~{S},15~{R},16~{S},18~{S},20~{S})-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-docosa-4,8,12-trienoic acid
SMILES	C(=C(C)C(C(C=C(C)C(C(C(=O)O)C)O)C)O)C(C)C(C(=CC(C)C(C(C)CC(C)CC(C)CC)OC1C(C(C(C(O1)CO)O)O)O)C)O
Canonical_SMILES	CC[C@@H](C[C@@H](C[C@@H]([C@H]([C@H](/C=C(/[C@H]([C@H](/C=C(/[C@H]([C@H](/C=C(/[C@H]([C@H](C(=O)O)C)O)C)C)O)C)C)O)C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)C)C)C
InChI	1/C38H68O11/c1-12-19(2)13-20(3)14-26(9)36(49-38-35(45)34(44)33(43)29(18-39)48-38)27(10)17-24(7)31(41)22(5)15-21(4)30(40)23(6)16-25(8)32(42)28(11)37(46)47/h15-17,19-20,22-23,26-36,38-45H,12-14,18H2,1-11H3,(H,46,47)/f/h46H
InChI_3D	1S/C38H68O11/c1-12-19(2)13-20(3)14-26(9)36(49-38-35(45)34(44)33(43)29(18-39)48-38)27(10)17-24(7)31(41)22(5)15-21(4)30(40)23(6)16-25(8)32(42)28(11)37(46)47/h15-17,19-20,22-23,26-36,38-45H,12-14,18H2,1-11H3,(H,46,47)/b21-15+,24-17+,25-16+/t19-,20-,22-,23-,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,38-/m0/s1
AuxInfo	1/1/N:16,21,22,13,17,18,15,14,23,19,20,25,26,27,1,2,3,24,35,36,4,28,29,6,5,37,30,34,11,31,32,33,9,8,10,38,7,12,45,46,47,48,43,42,44,39,41,40,49/E:(46,47)/F:16,21,22,13,17,18,15,14,23,19,20,25,26,27,1,2,3,24,35,36,4,28,29,6,5,37,30,34,11,31,32,33,9,8,10,38,7,12,45,46,47,48,43,42,44,41,39,40,49/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;;s8;s8;s9;s10;s4;s5;s6;;;;;;;;;s11;s16;;;s1s17;s2s18;s3s19;s4s29;s6s28;s5;s7s20s33;s21s25s26;s22s26s27;s23s27;s30s37;d7;s11s12;s7;s8;s9;s10;s24;s31;s32;s33;s12s38;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s41;s42;s43;s44;s45;s46;s47;s48;/rC:.0796,7.6544,0;-2.9052,9.677,0;.9663,4.6634,0;-.0902,8.6399,0;-3.0749,10.6625,0;.3265,5.432,0;-4.6059,12.2923,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6784,9.2796,0;-2.3064,11.3023,0;-.659,5.2622,0;8.1273,.9594,0;1.9563,6.963,0;-2.3125,8.393,0;.2749,2.7868,0;-5.89,11.6996,0;5.9049,.7125,0;4.7197,3.2806,0;2.1516,2.0953,0;-2.5903,1.1954,0;7.189,1.3051,0;5.3123,1.9965,0;3.4356,2.688,0;1.018,7.3087,0;-1.9668,9.3313,0;.6206,3.7251,0;-1.0285,8.9856,0;.6722,6.3703,0;-4.0133,11.0082,0;-4.9516,11.3539,0;6.2506,1.6508,0;4.3739,2.3422,0;2.4973,3.0337,0;1.5589,3.3794,0;-3.6204,12.462,0;0,2.0104,0;-5.2457,13.0608,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.6828,9.9239,0;-.2661,6.7161,0;-4.359,10.0699,0;1.2132,2.441,0;-.3047,7.3345,0;-3.2895,9.3571,0;1.459,4.7483,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.9983,8.8954,0;.3585,9.6639,0;1.0627,9.5995,0;-1.9865,10.918,0;-1.9221,11.6222,0;-2.6263,11.6866,0;-.7438,5.755,0;-1.1517,5.1773,0;-.5741,4.7695,0;7.9545,.4902,0;8.3002,1.4286,0;8.5965,.7865,0;2.1292,7.4321,0;1.7834,6.4938,0;2.4255,6.7901,0;-1.8434,8.2201,0;-2.7817,8.5658,0;-2.4854,7.9238,0;-.1943,2.9596,0;.744,2.6139,0;.102,2.3176,0;-5.7171,12.1688,0;-6.0628,11.2305,0;-6.3591,11.8725,0;5.4357,.8853,0;6.3741,.5396,0;5.7321,.2433,0;4.2505,3.4534,0;5.1888,3.1077,0;4.8925,3.7497,0;1.6824,2.2682,0;2.6207,1.9225,0;1.9787,1.6262,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.3618,1.7743,0;7.0161,.8359,0;5.1394,1.5274,0;5.4851,2.4657,0;3.2628,2.2188,0;3.6085,3.1571,0;1.1908,7.7779,0;-1.794,9.8005,0;.1514,3.898,0;-1.2013,8.5164,0;1.1414,6.1975,0;-3.8404,11.4774,0;-5.1245,10.8848,0;6.4235,2.12,0;4.2011,1.8731,0;2.6701,3.5028,0;1.7318,3.8486,0;-5.0728,13.53,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.0027,10.3082,0;-.6504,6.3962,0;-4.8517,9.985,0;
Duplicates	ChEBI189281
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189281.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189281.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189281.sdf