CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177561 (93824)

Formula C₄₄H₆₆O₈

MW 723

InChIKey MRSDYZWGUXOJBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 119

Rotat_Bonds 37

Unbranched_Chain 28

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 13.22

logP 11.6844

PSA 133.52

MR 216.21

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.95584

PM7_Total_Energy_ev -8659.62899

PM7_Electronic_Energy_ev -95322.32572

PM7_Dipole_Debye 2.27584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 813.57

PM7_COSMO_Volue_cubic_ang 1008.37

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 3.061076281579593

OPENEYE_Name 26-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyhexacosyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc2ccc(c(c2)O)O)O)O

Canonical_SMILES O=C(/C=C/c1ccc(c(c1)O)O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O

InChI 1/C44H66O8/c45-39-29-25-37(35-41(39)47)27-31-43(49)51-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-52-44(50)32-28-38-26-30-40(46)42(48)36-38/h25-32,35-36,45-48H,1-24,33-34H2

InChI_3D 1S/C44H66O8/c45-39-29-25-37(35-41(39)47)27-31-43(49)51-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-52-44(50)32-28-38-26-30-40(46)42(48)36-38/h25-32,35-36,45-48H,1-24,33-34H2/b31-27+,32-28+

AuxInfo 1/0/N:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,1,2,13,14,3,4,15,16,43,44,5,6,7,8,9,10,11,12,17,18,47,48,49,50,45,46,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/rA:118nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;d17;d18;s9;s10;s11;s12;s17s43;s18s44;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;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;s47;s48;s49;s50;/rC:;32.0263,-12.5489,0;-.8675,.4975,0;32.8938,-13.0464,0;.8675,1.5027,0;31.1588,-14.0516,0;.8675,.4975,0;31.1588,-13.0464,0;-.8675,1.5027,0;32.8938,-14.0516,0;0,2.0104,0;32.0263,-14.5593,0;1.7328,-.0038,0;30.2935,-12.5452,0;2.5995,.495,0;29.4267,-13.0439,0;3.4648,-.0063,0;28.5614,-12.5427,0;15.5805,-6.0238,0;16.4458,-6.5251,0;14.7152,-5.5226,0;17.3111,-7.0264,0;13.8499,-5.0213,0;18.1764,-7.5276,0;12.9846,-4.5201,0;19.0417,-8.0289,0;12.1193,-4.0188,0;19.907,-8.5301,0;11.254,-3.5176,0;20.7723,-9.0314,0;10.3887,-3.0163,0;21.6376,-9.5326,0;9.5234,-2.5151,0;22.5029,-10.0339,0;8.6581,-2.0138,0;23.3682,-10.5351,0;7.7928,-1.5125,0;24.2335,-11.0364,0;6.9275,-1.0113,0;25.0988,-11.5377,0;6.0622,-.51,0;25.9641,-12.0389,0;5.1969,-.0088,0;26.8294,-12.5402,0;3.4634,-1.0063,0;28.5629,-11.5427,0;-1.735,2.0001,0;33.7613,-14.5491,0;0,3.0104,0;32.0263,-15.5593,0;4.3316,.4925,0;27.6947,-13.0414,0;0,-.5,0;32.0263,-12.0489,0;-1.3001,.2469,0;33.3264,-12.7958,0;1.3012,1.7514,0;30.725,-14.3004,0;1.7321,-.5038,0;30.2942,-12.0452,0;2.6003,.995,0;29.426,-13.5439,0;15.3299,-6.4565,0;15.8311,-5.5912,0;16.6964,-6.0924,0;16.1952,-6.9577,0;14.4646,-5.9552,0;14.9658,-5.0899,0;17.5617,-6.5937,0;17.0605,-7.459,0;13.5993,-5.454,0;14.1005,-4.5887,0;18.427,-7.095,0;17.9258,-7.9603,0;12.734,-4.9527,0;13.2352,-4.0874,0;19.2923,-7.5962,0;18.7911,-8.4615,0;11.8687,-4.4515,0;12.3699,-3.5862,0;20.1576,-8.0975,0;19.6564,-8.9628,0;11.0034,-3.9502,0;11.5046,-3.0849,0;21.0229,-8.5987,0;20.5217,-9.464,0;10.1381,-3.449,0;10.6393,-2.5837,0;21.8882,-9.1,0;21.387,-9.9653,0;9.2728,-2.9477,0;9.774,-2.0824,0;22.7535,-9.6012,0;22.2523,-10.4665,0;8.4075,-2.4465,0;8.9087,-1.5812,0;23.6188,-10.1025,0;23.1176,-10.9678,0;7.5422,-1.9452,0;8.0434,-1.0799,0;24.4841,-10.6037,0;23.9829,-11.469,0;6.6769,-1.4439,0;7.1781,-.5786,0;25.3494,-11.105,0;24.8482,-11.9703,0;5.8116,-.9427,0;6.3128,-.0774,0;26.2147,-11.6063,0;25.7135,-12.4716,0;4.9463,-.4414,0;5.4475,.4239,0;27.08,-12.1075,0;26.5788,-12.9728,0;-2.1673,1.7489,0;34.1936,-14.2978,0;-.433,3.2604,0;32.4593,-15.8093,0;

Duplicates ChEBI177561

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177561.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177561.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177561.sdf

Formula	C₄₄H₆₆O₈
MW	723
InChIKey	MRSDYZWGUXOJBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	119
Rotat_Bonds	37
Unbranched_Chain	28
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	13.22
logP	11.6844
PSA	133.52
MR	216.21
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.95584
PM7_Total_Energy_ev	-8659.62899
PM7_Electronic_Energy_ev	-95322.32572
PM7_Dipole_Debye	2.27584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	813.57
PM7_COSMO_Volue_cubic_ang	1008.37
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	3.061076281579593
OPENEYE_Name	26-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyhexacosyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc2ccc(c(c2)O)O)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C44H66O8/c45-39-29-25-37(35-41(39)47)27-31-43(49)51-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-52-44(50)32-28-38-26-30-40(46)42(48)36-38/h25-32,35-36,45-48H,1-24,33-34H2
InChI_3D	1S/C44H66O8/c45-39-29-25-37(35-41(39)47)27-31-43(49)51-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-52-44(50)32-28-38-26-30-40(46)42(48)36-38/h25-32,35-36,45-48H,1-24,33-34H2/b31-27+,32-28+
AuxInfo	1/0/N:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,1,2,13,14,3,4,15,16,43,44,5,6,7,8,9,10,11,12,17,18,47,48,49,50,45,46,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/rA:118nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;d17;d18;s9;s10;s11;s12;s17s43;s18s44;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;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;s47;s48;s49;s50;/rC:;32.0263,-12.5489,0;-.8675,.4975,0;32.8938,-13.0464,0;.8675,1.5027,0;31.1588,-14.0516,0;.8675,.4975,0;31.1588,-13.0464,0;-.8675,1.5027,0;32.8938,-14.0516,0;0,2.0104,0;32.0263,-14.5593,0;1.7328,-.0038,0;30.2935,-12.5452,0;2.5995,.495,0;29.4267,-13.0439,0;3.4648,-.0063,0;28.5614,-12.5427,0;15.5805,-6.0238,0;16.4458,-6.5251,0;14.7152,-5.5226,0;17.3111,-7.0264,0;13.8499,-5.0213,0;18.1764,-7.5276,0;12.9846,-4.5201,0;19.0417,-8.0289,0;12.1193,-4.0188,0;19.907,-8.5301,0;11.254,-3.5176,0;20.7723,-9.0314,0;10.3887,-3.0163,0;21.6376,-9.5326,0;9.5234,-2.5151,0;22.5029,-10.0339,0;8.6581,-2.0138,0;23.3682,-10.5351,0;7.7928,-1.5125,0;24.2335,-11.0364,0;6.9275,-1.0113,0;25.0988,-11.5377,0;6.0622,-.51,0;25.9641,-12.0389,0;5.1969,-.0088,0;26.8294,-12.5402,0;3.4634,-1.0063,0;28.5629,-11.5427,0;-1.735,2.0001,0;33.7613,-14.5491,0;0,3.0104,0;32.0263,-15.5593,0;4.3316,.4925,0;27.6947,-13.0414,0;0,-.5,0;32.0263,-12.0489,0;-1.3001,.2469,0;33.3264,-12.7958,0;1.3012,1.7514,0;30.725,-14.3004,0;1.7321,-.5038,0;30.2942,-12.0452,0;2.6003,.995,0;29.426,-13.5439,0;15.3299,-6.4565,0;15.8311,-5.5912,0;16.6964,-6.0924,0;16.1952,-6.9577,0;14.4646,-5.9552,0;14.9658,-5.0899,0;17.5617,-6.5937,0;17.0605,-7.459,0;13.5993,-5.454,0;14.1005,-4.5887,0;18.427,-7.095,0;17.9258,-7.9603,0;12.734,-4.9527,0;13.2352,-4.0874,0;19.2923,-7.5962,0;18.7911,-8.4615,0;11.8687,-4.4515,0;12.3699,-3.5862,0;20.1576,-8.0975,0;19.6564,-8.9628,0;11.0034,-3.9502,0;11.5046,-3.0849,0;21.0229,-8.5987,0;20.5217,-9.464,0;10.1381,-3.449,0;10.6393,-2.5837,0;21.8882,-9.1,0;21.387,-9.9653,0;9.2728,-2.9477,0;9.774,-2.0824,0;22.7535,-9.6012,0;22.2523,-10.4665,0;8.4075,-2.4465,0;8.9087,-1.5812,0;23.6188,-10.1025,0;23.1176,-10.9678,0;7.5422,-1.9452,0;8.0434,-1.0799,0;24.4841,-10.6037,0;23.9829,-11.469,0;6.6769,-1.4439,0;7.1781,-.5786,0;25.3494,-11.105,0;24.8482,-11.9703,0;5.8116,-.9427,0;6.3128,-.0774,0;26.2147,-11.6063,0;25.7135,-12.4716,0;4.9463,-.4414,0;5.4475,.4239,0;27.08,-12.1075,0;26.5788,-12.9728,0;-2.1673,1.7489,0;34.1936,-14.2978,0;-.433,3.2604,0;32.4593,-15.8093,0;
Duplicates	ChEBI177561
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177561.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177561.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177561.sdf