CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187163_s0 (101604)

Formula C₄₆H₆₆O₈

MW 747.02

InChIKey VJHXSZGYVIKVEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 121

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 3

XLogP3 0

XLogP 7.65

logP 7.5085

PSA 139.84

MR 222.239

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.93006

PM7_Total_Energy_ev -8901.49674

PM7_Electronic_Energy_ev -92650.46353

PM7_Dipole_Debye 5.77703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.841

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 840.57

PM7_COSMO_Volue_cubic_ang 1001.86

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 7.841

PM7_Energy_Gap_ev 7.094

PM7_Global_Hardness_ev 3.547

PM7_Global_Softness_ev 0.28192839018889204

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -0.88675

PM7_Electrophilicity_ev 2.5991592895404567

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E})-1-(1-hydroxy-1-methyl-ethyl)-23-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-4,8,12,17,21-pentamethyl-tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoxy]tetrahydropyran-3,4,5-triol

SMILES C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CC(C(C)(C)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)C)C

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O)C)C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C46H66O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-38-36(6)28-37(48)29-45(38,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(46(9,10)52)54-44-43(51)42(50)41(49)39(30-47)53-44/h11-27,37,39-44,47-52H,28-30H2,1-10H3

InChI_3D 1S/C46H66O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-38-36(6)28-37(48)29-45(38,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(46(9,10)52)54-44-43(51)42(50)41(49)39(30-47)53-44/h11-27,37,39-44,47-52H,28-30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t37-,39-,40-,41-,42+,43-,44-/m1/s1

AuxInfo 1/0/N:37,36,38,35,39,34,40,41,42,43,6,5,8,7,9,14,13,11,10,16,12,15,17,4,18,3,19,25,26,44,22,21,23,20,24,2,27,1,31,45,29,28,30,32,33,46,52,48,50,49,51,53,47,54/E:(7,8)(9,10)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;w7;w8;w9;s5;s6;s7;s8;s9;;w18;s4w15;s10w13;s11w14;s12w16;w17s18;s2;;s25s26;;s28;s28;s29;s30;s1s26;s2;s20;s21;s22;s23;s24;s33;s33;;;s31;s19;s42s43s45;s31s32;s27;s28;s29;s30;s44;s46;s32s45;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s48;s49;s50;s51;s52;s53;/rC:17.0817,-5.1085,0;17.8512,-4.4698,0;16.1433,-4.7628,0;15.9736,-3.7773,0;11.7109,.562,0;11.5411,1.5475,0;13.9271,-2.1004,0;8.7261,2.5846,0;5.3123,1.9965,0;13.7573,-1.1149,0;9.4947,3.2244,0;6.0809,2.6363,0;12.6492,.2163,0;10.6028,1.8932,0;14.8655,-2.4461,0;7.7878,2.9303,0;4.3739,2.3422,0;2.667,2.0482,0;2.4973,3.0337,0;15.0352,-3.4316,0;12.819,-.7692,0;10.433,2.8787,0;7.0192,2.2906,0;3.6054,1.7025,0;18.7911,-4.8115,0;18.1954,-6.4505,0;18.9632,-5.8018,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;17.2538,-6.0989,0;17.5516,-2.7457,0;14.2667,-4.0714,0;12.0504,-1.409,0;11.2016,3.5185,0;7.189,1.3051,0;3.7752,.717,0;16.2538,-6.0944,0;16.9388,-7.8203,0;.9663,4.6634,0;-.3178,4.0708,0;-2.5903,1.1954,0;1.5589,3.3794,0;.6206,3.7251,0;0,2.0104,0;19.8404,-7.3161,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;.2749,2.7868,0;1.2132,2.441,0;15.7591,-5.0827,0;16.3579,-3.4574,0;11.3266,.2421,0;11.9254,1.8674,0;13.5428,-2.4203,0;8.811,2.0919,0;5.3972,1.5038,0;14.1416,-.795,0;9.4098,3.7171,0;5.996,3.129,0;13.0335,.5362,0;10.2185,1.5733,0;15.2497,-2.1262,0;7.7029,3.4231,0;4.2891,2.835,0;2.2828,1.7283,0;2.8816,3.3536,0;19.2911,-4.8122,0;18.8782,-4.3191,0;17.9435,-6.8824,0;18.5782,-6.7721,0;19.4331,-5.6311,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;17.059,-2.8313,0;18.0442,-2.6601,0;17.466,-2.253,0;14.5866,-4.4556,0;13.9468,-3.6871,0;13.8824,-4.3912,0;12.3703,-1.7932,0;11.7306,-1.0247,0;11.6662,-1.7288,0;10.8817,3.9027,0;11.5215,3.1342,0;11.5859,3.8383,0;6.6962,1.2202,0;7.6817,1.39,0;7.2739,.8124,0;3.2824,.6321,0;4.2679,.8019,0;3.86,.2242,0;16.256,-5.5944,0;16.2516,-6.5944,0;15.7538,-6.0922,0;16.447,-7.7303,0;17.4307,-7.9103,0;16.8489,-8.3121,0;1.4355,4.4906,0;.4971,4.8363,0;1.1392,5.1326,0;-.1449,4.54,0;-.4906,3.6016,0;-.7869,4.2437,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.7318,3.8486,0;20.3404,-7.3154,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;-.2179,2.7019,0;

Duplicates ChEBI187163_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187163_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187163_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187163_s0.sdf

Formula	C₄₆H₆₆O₈
MW	747.02
InChIKey	VJHXSZGYVIKVEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	121
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	3
XLogP3	0
XLogP	7.65
logP	7.5085
PSA	139.84
MR	222.239
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.93006
PM7_Total_Energy_ev	-8901.49674
PM7_Electronic_Energy_ev	-92650.46353
PM7_Dipole_Debye	5.77703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.841
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	840.57
PM7_COSMO_Volue_cubic_ang	1001.86
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	7.841
PM7_Energy_Gap_ev	7.094
PM7_Global_Hardness_ev	3.547
PM7_Global_Softness_ev	0.28192839018889204
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-0.88675
PM7_Electrophilicity_ev	2.5991592895404567
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E})-1-(1-hydroxy-1-methyl-ethyl)-23-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-4,8,12,17,21-pentamethyl-tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoxy]tetrahydropyran-3,4,5-triol
SMILES	C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CC(C(C)(C)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)C)C
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O)C)C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C46H66O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-38-36(6)28-37(48)29-45(38,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(46(9,10)52)54-44-43(51)42(50)41(49)39(30-47)53-44/h11-27,37,39-44,47-52H,28-30H2,1-10H3
InChI_3D	1S/C46H66O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-38-36(6)28-37(48)29-45(38,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(46(9,10)52)54-44-43(51)42(50)41(49)39(30-47)53-44/h11-27,37,39-44,47-52H,28-30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t37-,39-,40-,41-,42+,43-,44-/m1/s1
AuxInfo	1/0/N:37,36,38,35,39,34,40,41,42,43,6,5,8,7,9,14,13,11,10,16,12,15,17,4,18,3,19,25,26,44,22,21,23,20,24,2,27,1,31,45,29,28,30,32,33,46,52,48,50,49,51,53,47,54/E:(7,8)(9,10)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;w7;w8;w9;s5;s6;s7;s8;s9;;w18;s4w15;s10w13;s11w14;s12w16;w17s18;s2;;s25s26;;s28;s28;s29;s30;s1s26;s2;s20;s21;s22;s23;s24;s33;s33;;;s31;s19;s42s43s45;s31s32;s27;s28;s29;s30;s44;s46;s32s45;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s48;s49;s50;s51;s52;s53;/rC:17.0817,-5.1085,0;17.8512,-4.4698,0;16.1433,-4.7628,0;15.9736,-3.7773,0;11.7109,.562,0;11.5411,1.5475,0;13.9271,-2.1004,0;8.7261,2.5846,0;5.3123,1.9965,0;13.7573,-1.1149,0;9.4947,3.2244,0;6.0809,2.6363,0;12.6492,.2163,0;10.6028,1.8932,0;14.8655,-2.4461,0;7.7878,2.9303,0;4.3739,2.3422,0;2.667,2.0482,0;2.4973,3.0337,0;15.0352,-3.4316,0;12.819,-.7692,0;10.433,2.8787,0;7.0192,2.2906,0;3.6054,1.7025,0;18.7911,-4.8115,0;18.1954,-6.4505,0;18.9632,-5.8018,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;17.2538,-6.0989,0;17.5516,-2.7457,0;14.2667,-4.0714,0;12.0504,-1.409,0;11.2016,3.5185,0;7.189,1.3051,0;3.7752,.717,0;16.2538,-6.0944,0;16.9388,-7.8203,0;.9663,4.6634,0;-.3178,4.0708,0;-2.5903,1.1954,0;1.5589,3.3794,0;.6206,3.7251,0;0,2.0104,0;19.8404,-7.3161,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;.2749,2.7868,0;1.2132,2.441,0;15.7591,-5.0827,0;16.3579,-3.4574,0;11.3266,.2421,0;11.9254,1.8674,0;13.5428,-2.4203,0;8.811,2.0919,0;5.3972,1.5038,0;14.1416,-.795,0;9.4098,3.7171,0;5.996,3.129,0;13.0335,.5362,0;10.2185,1.5733,0;15.2497,-2.1262,0;7.7029,3.4231,0;4.2891,2.835,0;2.2828,1.7283,0;2.8816,3.3536,0;19.2911,-4.8122,0;18.8782,-4.3191,0;17.9435,-6.8824,0;18.5782,-6.7721,0;19.4331,-5.6311,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;17.059,-2.8313,0;18.0442,-2.6601,0;17.466,-2.253,0;14.5866,-4.4556,0;13.9468,-3.6871,0;13.8824,-4.3912,0;12.3703,-1.7932,0;11.7306,-1.0247,0;11.6662,-1.7288,0;10.8817,3.9027,0;11.5215,3.1342,0;11.5859,3.8383,0;6.6962,1.2202,0;7.6817,1.39,0;7.2739,.8124,0;3.2824,.6321,0;4.2679,.8019,0;3.86,.2242,0;16.256,-5.5944,0;16.2516,-6.5944,0;15.7538,-6.0922,0;16.447,-7.7303,0;17.4307,-7.9103,0;16.8489,-8.3121,0;1.4355,4.4906,0;.4971,4.8363,0;1.1392,5.1326,0;-.1449,4.54,0;-.4906,3.6016,0;-.7869,4.2437,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.7318,3.8486,0;20.3404,-7.3154,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;-.2179,2.7019,0;
Duplicates	ChEBI187163_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187163_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187163_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187163_s0.sdf