CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8183 (3651)

Formula C₇₂H₁₁₆O₄

MW 1045.71

InChIKey XACHQDDXHDTRLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 192

Number_Heavy_Atoms 76

Number_Rings 2

Number_Bonds 193

Rotat_Bonds 42

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 24.06

logP 22.6118

PSA 52.6

MR 340.826

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.98947

PM7_Total_Energy_ev -11593.68453

PM7_Electronic_Energy_ev -175478.83755

PM7_Dipole_Debye 1.99598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.786

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 1119.03

PM7_COSMO_Volue_cubic_ang 1575.53

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 7.786

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -4.3315

PM7_Electronigativity_ev 4.3315

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 2.715572767404834

OPENEYE_Name [(1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(4~{R})-4-hexadecanoyloxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-yl] hexadecanoate

SMILES C1(=C(CC(CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)/C)/C)C

InChI 1/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3

InChI_3D 1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1

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Duplicates ChEBI8183

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8183.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8183.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8183.sdf

Formula	C₇₂H₁₁₆O₄
MW	1045.71
InChIKey	XACHQDDXHDTRLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	192
Number_Heavy_Atoms	76
Number_Rings	2
Number_Bonds	193
Rotat_Bonds	42
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	24.06
logP	22.6118
PSA	52.6
MR	340.826
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.98947
PM7_Total_Energy_ev	-11593.68453
PM7_Electronic_Energy_ev	-175478.83755
PM7_Dipole_Debye	1.99598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.786
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	1119.03
PM7_COSMO_Volue_cubic_ang	1575.53
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	7.786
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-4.3315
PM7_Electronigativity_ev	4.3315
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	2.715572767404834
OPENEYE_Name	[(1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(4~{R})-4-hexadecanoyloxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-yl] hexadecanoate
SMILES	C1(=C(CC(CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)/C)/C)C
InChI	1/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3
InChI_3D	1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1
AuxInfo	1/0/N:43,44,37,38,35,36,33,34,39,40,41,42,47,48,51,52,55,56,59,60,63,64,67,68,71,72,69,70,65,66,61,62,57,58,53,54,49,50,9,10,11,12,15,16,13,14,17,18,45,46,7,8,5,6,25,26,27,28,21,22,19,20,3,4,29,30,1,2,23,24,31,32,73,74,75,76/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)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76)/rA:192cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;w5;w6;;w9;;;w11;w12;s9;s10;s11;s12;s7w17;s8w18;s13w15;s14w16;;;s3;s4;;;s25s27;s26s28;s1s27;s2s28;s3;s4;s19;s20;s21;s22;s31;s31;s32;s32;;;s23;s24;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67s69;s68s70;d23;d24;s23s29;s24s30;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s33;s33;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;/rC:-1.735,0,0;-12.7603,-11.391,0;-.8675,-.4975,0;-12.7603,-12.391,0;-3.2493,-.8772,0;-11.895,-10.8898,0;-4.116,-.3785,0;-11.0283,-11.3885,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-10.163,-10.8872,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;1.5905,2.8171,0;-16.8584,-12.8743,0;;-13.6234,-12.8961,0;-.8675,1.5129,0;-14.5043,-11.3909,0;0,1.0052,0;-14.4954,-12.396,0;-1.735,1.0052,0;-13.6323,-10.8909,0;-.8675,-1.4975,0;-11.2422,-13.2616,0;-5.8481,-.381,0;-9.2962,-11.386,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-2.7195,.8296,0;-2.34,2.6473,0;-12.9902,-10.1243,0;-14.7558,-9.5492,0;11.187,-8.7114,0;-31.648,-10.3707,0;2.2303,2.0485,0;-17.8444,-12.7074,0;10.5472,-7.9429,0;-30.662,-10.5376,0;2.87,1.2799,0;-18.8303,-12.5405,0;9.9075,-7.1743,0;-29.676,-10.7045,0;3.5098,.5114,0;-19.8163,-12.3736,0;9.2677,-6.4057,0;-28.6901,-10.8714,0;4.1496,-.2572,0;-20.8023,-12.2067,0;8.6279,-5.6372,0;-27.7041,-11.0383,0;4.7893,-1.0258,0;-21.7883,-12.0398,0;7.9882,-4.8686,0;-26.7181,-11.2052,0;5.4291,-1.7943,0;-22.7742,-11.8729,0;7.3484,-4.1,0;-25.7321,-11.3721,0;6.0689,-2.5629,0;-23.7602,-11.706,0;6.7086,-3.3315,0;-24.7462,-11.539,0;1.9362,3.7554,0;-16.51,-13.8117,0;.605,2.6473,0;-16.2209,-12.1039,0;-3.2485,-1.3772,0;-11.8957,-10.3898,0;-4.1167,.1215,0;-11.0275,-11.8885,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;.4925,.0863,0;.1701,-.4702,0;-13.9433,-13.2803,0;-13.3002,-13.2775,0;-1.1896,1.8953,0;-.5454,1.8953,0;-14.6757,-10.9212,0;-14.9962,-11.4801,0;.4922,.9174,0;-14.6641,-12.8667,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-11.491,-13.6954,0;-10.9935,-12.8279,0;-10.8085,-13.5104,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;-8.8628,-11.6354,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-12.6069,-10.4453,0;-13.3735,-9.8033,0;-12.6692,-9.741,0;-14.3724,-9.2282,0;-15.1391,-9.8702,0;-15.0768,-9.1659,0;11.5713,-8.3916,0;10.8027,-9.0313,0;11.5069,-9.0957,0;-31.7314,-10.8636,0;-31.5645,-9.8777,0;-32.141,-10.2872,0;2.6145,2.3684,0;1.846,1.7286,0;-17.9278,-13.2004,0;-17.7609,-12.2144,0;10.163,-8.2628,0;10.9315,-7.623,0;-30.5786,-10.0446,0;-30.7455,-11.0306,0;3.2543,1.5998,0;2.4857,.96,0;-18.9138,-13.0335,0;-18.7469,-12.0475,0;9.5232,-7.4942,0;10.2918,-6.8544,0;-29.5926,-10.2115,0;-29.7595,-11.1975,0;3.8941,.8313,0;3.1255,.1915,0;-19.8998,-12.8666,0;-19.7329,-11.8806,0;8.8834,-6.7256,0;9.652,-6.0859,0;-28.6066,-10.3784,0;-28.7735,-11.3644,0;4.5338,.0627,0;3.7653,-.5771,0;-20.8857,-12.6997,0;-20.7188,-11.7137,0;8.2437,-5.9571,0;9.0122,-5.3173,0;-27.6206,-10.5453,0;-27.7875,-11.5313,0;5.1736,-.7059,0;4.405,-1.3457,0;-21.8717,-12.5328,0;-21.7048,-11.5468,0;7.6039,-5.1885,0;8.3725,-4.5487,0;-26.6347,-10.7122,0;-26.8016,-11.6982,0;5.8134,-1.4745,0;5.0448,-2.1142,0;-22.8577,-12.3659,0;-22.6908,-11.3799,0;6.9641,-4.4199,0;7.7327,-3.7802,0;-25.6487,-10.8791,0;-25.8156,-11.8651,0;6.4531,-2.243,0;5.6846,-2.8828,0;-23.8437,-12.1989,0;-23.6768,-11.213,0;6.3244,-3.6514,0;7.0929,-3.0116,0;-24.6627,-11.0461,0;-24.8296,-12.032,0;
Duplicates	ChEBI8183
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8183.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8183.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8183.sdf