CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187626 (102039)

Formula C₅₆H₇₂O₉

MW 889.18

InChIKey VHYKRGDESGKCLR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 65

Number_Rings 3

Number_Bonds 139

Rotat_Bonds 40

Unbranched_Chain 9

Chiral_Centers 6

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 15.41

logP 10.3554

PSA 116.49

MR 259.624

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.18568

PM7_Total_Energy_ev -10498.03321

PM7_Electronic_Energy_ev -142785.24366

PM7_Dipole_Debye 8.61974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 841.8

PM7_COSMO_Volue_cubic_ang 1291.65

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.415819212654858

OPENEYE_Name 2,2-bis[7-[(2~{R},3~{R})-3-non-8-enyloxiran-2-yl]hepta-4,6-diynoyloxy]ethyl 7-[(2~{R},3~{R})-3-non-8-enyloxiran-2-yl]hepta-4,6-diynoate

SMILES C(#CC1C(O1)CCCCCCCC=C)C#CCCC(=O)OCC(OC(=O)CCC#CC#CC2C(O2)CCCCCCCC=C)OC(=O)CCC#CC#CC3C(O3)CCCCCCCC=C

Canonical_SMILES C=CCCCCCCC[C@H]1O[C@@H]1C#CC#CCCC(=O)OC[C@H](OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCCCCCCC=C)OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCCCCCCC=C

InChI 1/C56H72O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)60-46-56(64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2)65-55(59)45-36-27-24-33-42-52-49(63-52)39-30-21-18-15-12-9-6-3/h4-6,47-52,56H,1-3,7-21,28-30,34-39,43-46H2

InChI_3D 1S/C56H72O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)60-46-56(64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2)65-55(59)45-36-27-24-33-42-52-49(63-52)39-30-21-18-15-12-9-6-3/h4-6,47-52,56H,1-3,7-21,28-30,34-39,43-46H2/t47-,48-,49-,50-,51-,52-/m1/s1

AuxInfo 1/0/N:13,14,15,16,17,18,31,32,33,40,41,42,46,47,48,52,53,54,49,50,51,4,5,6,10,11,12,43,44,45,1,2,3,28,29,30,37,38,39,7,8,9,34,35,36,55,25,26,27,22,23,24,19,20,21,56,57,58,59,63,60,61,62,64,65/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(29,30)(32,33)(35,36)(38,39)(41,42)(44,45)(48,49)(51,52)(54,55)(58,59)(62,63)(64,65)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;t1;t2;t3;t4;t5;t6;;;;d13;d14;d15;;;;s7;s8;s9;s22;s23;s24;s10;s11;s12;s16;s17;s18;s19s28;s20s29;s21s30;s25;s26;s27;s31;s32;s33;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s49;s47s50;s48s51;;s55;d19;d20;d21;s22s25;s23s26;s24s27;s19s55;s20s56;s21s56;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;/rC:-.3466,-1.9697,0;5.7584,-9.7798,0;-7.3451,-9.2329,0;-.5199,-2.9546,0;4.7735,-9.6065,0;-6.3602,-9.4062,0;-.1733,-.9849,0;6.7433,-9.9531,0;-8.33,-9.0596,0;-.6932,-3.9395,0;3.7886,-9.4332,0;-5.3753,-9.5795,0;9.2851,2.0874,0;9.8155,-19.4115,0;-11.4022,.3988,0;8.5195,2.7307,0;10.4588,-18.6459,0;-12.0455,-.3668,0;-1.213,-6.8941,0;.834,-8.9134,0;-2.4207,-10.0993,0;;7.7281,-10.1264,0;-9.3148,-8.8863,0;1,0,0;7.7281,-11.1264,0;-9.3148,-7.8863,0;-.8665,-4.9244,0;2.8038,-9.2599,0;-4.3905,-9.7527,0;7.5796,2.3894,0;10.1175,-17.706,0;-11.7042,-1.3067,0;-1.0398,-5.9092,0;1.8189,-9.0867,0;-3.4056,-9.926,0;1.9399,.3413,0;8.0695,-12.0663,0;-9.6562,-6.9463,0;6.6396,2.048,0;9.7762,-16.766,0;-11.3629,-2.2466,0;2.8799,.6827,0;8.4108,-13.0063,0;-9.9975,-6.0064,0;5.6997,1.7067,0;9.4348,-15.8261,0;-11.0215,-3.1866,0;3.8198,1.024,0;8.7521,-13.9462,0;-10.3388,-5.0665,0;4.7598,1.3654,0;9.0935,-14.8862,0;-10.6802,-4.1265,0;-.6201,-8.5215,0;-.7933,-9.5063,0;-2.1526,-7.2365,0;.4917,-7.9738,0;-2.0784,-11.0389,0;.5,.8682,0;8.5963,-10.6264,0;-10.183,-8.3863,0;-.4468,-7.5366,0;.1915,-9.6796,0;-1.7782,-9.3331,0;9.7551,2.258,0;9.1979,1.595,0;9.9862,-19.8815,0;9.3232,-19.3243,0;-11.5729,.8688,0;-10.9099,.3116,0;8.6067,3.2231,0;10.9512,-18.7331,0;-12.5379,-.2796,0;-.47,.1707,0;7.8988,-9.6564,0;-9.4855,-9.3563,0;1.0866,-.4924,0;7.2357,-11.213,0;-8.8224,-7.7996,0;-.374,-5.011,0;-1.3589,-4.8377,0;2.7171,-9.7524,0;2.8904,-8.7675,0;-4.3038,-9.2603,0;-4.4771,-10.2452,0;7.7502,1.9194,0;7.4089,2.8593,0;9.6475,-17.8766,0;10.5875,-17.5353,0;-11.2342,-1.136,0;-12.1742,-1.4774,0;-1.5322,-5.8226,0;-.5473,-5.9959,0;1.9055,-8.5942,0;1.7323,-9.5791,0;-3.4922,-10.4185,0;-3.319,-9.4336,0;1.7693,.8113,0;2.1106,-.1286,0;8.5394,-11.8957,0;7.5995,-12.237,0;-10.1261,-7.117,0;-9.1862,-6.7757,0;6.8103,1.5781,0;6.469,2.518,0;9.3062,-16.9367,0;10.2461,-16.5954,0;-10.8929,-2.076,0;-11.8328,-2.4173,0;2.7092,1.1527,0;3.0505,.2127,0;8.8808,-12.8356,0;7.9408,-13.177,0;-10.4675,-6.1771,0;-9.5275,-5.8357,0;5.8704,1.2367,0;5.529,2.1767,0;8.9649,-15.9968,0;9.9048,-15.6554,0;-10.5516,-3.0159,0;-11.4915,-3.3573,0;3.6491,1.494,0;3.9905,.5541,0;9.2221,-13.7756,0;8.2822,-14.1169,0;-10.8088,-5.2371,0;-9.8689,-4.8958,0;4.9304,.8954,0;4.5891,1.8353,0;8.6235,-15.0568,0;9.5635,-14.7155,0;-10.2102,-3.9559,0;-11.1502,-4.2972,0;-1.1125,-8.4348,0;-.1276,-8.6081,0;-.88,-9.9988,0;

Duplicates ChEBI187626

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187626.sdf

Formula	C₅₆H₇₂O₉
MW	889.18
InChIKey	VHYKRGDESGKCLR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	65
Number_Rings	3
Number_Bonds	139
Rotat_Bonds	40
Unbranched_Chain	9
Chiral_Centers	6
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	15.41
logP	10.3554
PSA	116.49
MR	259.624
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.18568
PM7_Total_Energy_ev	-10498.03321
PM7_Electronic_Energy_ev	-142785.24366
PM7_Dipole_Debye	8.61974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	841.8
PM7_COSMO_Volue_cubic_ang	1291.65
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.415819212654858
OPENEYE_Name	2,2-bis[7-[(2~{R},3~{R})-3-non-8-enyloxiran-2-yl]hepta-4,6-diynoyloxy]ethyl 7-[(2~{R},3~{R})-3-non-8-enyloxiran-2-yl]hepta-4,6-diynoate
SMILES	C(#CC1C(O1)CCCCCCCC=C)C#CCCC(=O)OCC(OC(=O)CCC#CC#CC2C(O2)CCCCCCCC=C)OC(=O)CCC#CC#CC3C(O3)CCCCCCCC=C
Canonical_SMILES	C=CCCCCCCC[C@H]1O[C@@H]1C#CC#CCCC(=O)OC[C@H](OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCCCCCCC=C)OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCCCCCCC=C
InChI	1/C56H72O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)60-46-56(64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2)65-55(59)45-36-27-24-33-42-52-49(63-52)39-30-21-18-15-12-9-6-3/h4-6,47-52,56H,1-3,7-21,28-30,34-39,43-46H2
InChI_3D	1S/C56H72O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)60-46-56(64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2)65-55(59)45-36-27-24-33-42-52-49(63-52)39-30-21-18-15-12-9-6-3/h4-6,47-52,56H,1-3,7-21,28-30,34-39,43-46H2/t47-,48-,49-,50-,51-,52-/m1/s1
AuxInfo	1/0/N:13,14,15,16,17,18,31,32,33,40,41,42,46,47,48,52,53,54,49,50,51,4,5,6,10,11,12,43,44,45,1,2,3,28,29,30,37,38,39,7,8,9,34,35,36,55,25,26,27,22,23,24,19,20,21,56,57,58,59,63,60,61,62,64,65/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(29,30)(32,33)(35,36)(38,39)(41,42)(44,45)(48,49)(51,52)(54,55)(58,59)(62,63)(64,65)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;t1;t2;t3;t4;t5;t6;;;;d13;d14;d15;;;;s7;s8;s9;s22;s23;s24;s10;s11;s12;s16;s17;s18;s19s28;s20s29;s21s30;s25;s26;s27;s31;s32;s33;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s49;s47s50;s48s51;;s55;d19;d20;d21;s22s25;s23s26;s24s27;s19s55;s20s56;s21s56;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;/rC:-.3466,-1.9697,0;5.7584,-9.7798,0;-7.3451,-9.2329,0;-.5199,-2.9546,0;4.7735,-9.6065,0;-6.3602,-9.4062,0;-.1733,-.9849,0;6.7433,-9.9531,0;-8.33,-9.0596,0;-.6932,-3.9395,0;3.7886,-9.4332,0;-5.3753,-9.5795,0;9.2851,2.0874,0;9.8155,-19.4115,0;-11.4022,.3988,0;8.5195,2.7307,0;10.4588,-18.6459,0;-12.0455,-.3668,0;-1.213,-6.8941,0;.834,-8.9134,0;-2.4207,-10.0993,0;;7.7281,-10.1264,0;-9.3148,-8.8863,0;1,0,0;7.7281,-11.1264,0;-9.3148,-7.8863,0;-.8665,-4.9244,0;2.8038,-9.2599,0;-4.3905,-9.7527,0;7.5796,2.3894,0;10.1175,-17.706,0;-11.7042,-1.3067,0;-1.0398,-5.9092,0;1.8189,-9.0867,0;-3.4056,-9.926,0;1.9399,.3413,0;8.0695,-12.0663,0;-9.6562,-6.9463,0;6.6396,2.048,0;9.7762,-16.766,0;-11.3629,-2.2466,0;2.8799,.6827,0;8.4108,-13.0063,0;-9.9975,-6.0064,0;5.6997,1.7067,0;9.4348,-15.8261,0;-11.0215,-3.1866,0;3.8198,1.024,0;8.7521,-13.9462,0;-10.3388,-5.0665,0;4.7598,1.3654,0;9.0935,-14.8862,0;-10.6802,-4.1265,0;-.6201,-8.5215,0;-.7933,-9.5063,0;-2.1526,-7.2365,0;.4917,-7.9738,0;-2.0784,-11.0389,0;.5,.8682,0;8.5963,-10.6264,0;-10.183,-8.3863,0;-.4468,-7.5366,0;.1915,-9.6796,0;-1.7782,-9.3331,0;9.7551,2.258,0;9.1979,1.595,0;9.9862,-19.8815,0;9.3232,-19.3243,0;-11.5729,.8688,0;-10.9099,.3116,0;8.6067,3.2231,0;10.9512,-18.7331,0;-12.5379,-.2796,0;-.47,.1707,0;7.8988,-9.6564,0;-9.4855,-9.3563,0;1.0866,-.4924,0;7.2357,-11.213,0;-8.8224,-7.7996,0;-.374,-5.011,0;-1.3589,-4.8377,0;2.7171,-9.7524,0;2.8904,-8.7675,0;-4.3038,-9.2603,0;-4.4771,-10.2452,0;7.7502,1.9194,0;7.4089,2.8593,0;9.6475,-17.8766,0;10.5875,-17.5353,0;-11.2342,-1.136,0;-12.1742,-1.4774,0;-1.5322,-5.8226,0;-.5473,-5.9959,0;1.9055,-8.5942,0;1.7323,-9.5791,0;-3.4922,-10.4185,0;-3.319,-9.4336,0;1.7693,.8113,0;2.1106,-.1286,0;8.5394,-11.8957,0;7.5995,-12.237,0;-10.1261,-7.117,0;-9.1862,-6.7757,0;6.8103,1.5781,0;6.469,2.518,0;9.3062,-16.9367,0;10.2461,-16.5954,0;-10.8929,-2.076,0;-11.8328,-2.4173,0;2.7092,1.1527,0;3.0505,.2127,0;8.8808,-12.8356,0;7.9408,-13.177,0;-10.4675,-6.1771,0;-9.5275,-5.8357,0;5.8704,1.2367,0;5.529,2.1767,0;8.9649,-15.9968,0;9.9048,-15.6554,0;-10.5516,-3.0159,0;-11.4915,-3.3573,0;3.6491,1.494,0;3.9905,.5541,0;9.2221,-13.7756,0;8.2822,-14.1169,0;-10.8088,-5.2371,0;-9.8689,-4.8958,0;4.9304,.8954,0;4.5891,1.8353,0;8.6235,-15.0568,0;9.5635,-14.7155,0;-10.2102,-3.9559,0;-11.1502,-4.2972,0;-1.1125,-8.4348,0;-.1276,-8.6081,0;-.88,-9.9988,0;
Duplicates	ChEBI187626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187626.sdf