CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5636 (2408)

Formula C₇₂H₁₁₆O₄

MW 1045.71

InChIKey YHGJHDJZIOYZIR-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 3

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 24.47

logP 22.4677

PSA 52.6

MR 340.826

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.84525

PM7_Total_Energy_ev -11593.66092

PM7_Electronic_Energy_ev -161416.12109

PM7_Dipole_Debye 3.50534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.872

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 1203.37

PM7_COSMO_Volue_cubic_ang 1566.53

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 7.872

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -4.307

PM7_Electronigativity_ev 4.307

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 2.6017179523141656

OPENEYE_Name [(1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R},4~{R})-4-hexadecanoyloxy-2,6,6-trimethyl-cyclohex-2-en-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(C(C(CC1OC(=O)CCCCCCCCCCCCCCC)(C)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)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/[C@H]1C(=C[C@@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)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/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3

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/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1

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Duplicates ChEBI5636

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5636.sdf

Formula	C₇₂H₁₁₆O₄
MW	1045.71
InChIKey	YHGJHDJZIOYZIR-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	3
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	24.47
logP	22.4677
PSA	52.6
MR	340.826
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.84525
PM7_Total_Energy_ev	-11593.66092
PM7_Electronic_Energy_ev	-161416.12109
PM7_Dipole_Debye	3.50534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.872
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	1203.37
PM7_COSMO_Volue_cubic_ang	1566.53
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	7.872
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-4.307
PM7_Electronigativity_ev	4.307
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	2.6017179523141656
OPENEYE_Name	[(1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R},4~{R})-4-hexadecanoyloxy-2,6,6-trimethyl-cyclohex-2-en-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(C(C(CC1OC(=O)CCCCCCCCCCCCCCC)(C)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)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/[C@H]1C(=C[C@@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)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/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3
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/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1
AuxInfo	1/0/N:43,44,37,36,38,35,33,34,41,42,39,40,47,48,51,52,55,56,59,60,63,64,67,68,71,72,69,70,65,66,61,62,57,58,53,54,49,50,8,7,10,9,14,13,12,11,16,15,45,46,17,6,18,5,1,25,26,27,21,20,22,19,3,4,28,30,29,2,23,24,32,31,73,74,75,76/E:(9,10)(11,12)/rA:192cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;w5;;w7;;;w9;w10;s7;s8;s9;s10;;w17;s6w15;s11w13;s12w14;w16s17;;;s4;;;s1s26;s3s18;s25s27;s2s27;s26s29;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;s23s28;s24s30;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;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:;-5.1686,-7.8414,0;-.8675,.4975,0;-5.5075,-8.7823,0;-6.2961,-6.5031,0;-7.2806,-6.6787,0;-8.8373,-.7984,0;-8.4971,.1419,0;-8.229,-4.2087,0;-5.8478,2.3738,0;-7.8889,-3.2684,0;-6.188,1.4334,0;-8.193,-1.5632,0;-7.5126,.3175,0;-7.5847,-4.9735,0;-4.8634,2.5494,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-7.9249,-5.9139,0;-8.5331,-2.5036,0;-7.1725,1.2579,0;-4.2191,1.7846,0;3.2333,.0331,0;-1.8155,-10.6255,0;-4.8665,-9.5499,0;.8675,1.5027,0;-3.5278,-8.4322,0;.8675,.4975,0;-.8675,1.5027,0;-3.8766,-9.3749,0;-4.1788,-7.6664,0;0,2.0104,0;-1.7328,-.0038,0;-6.4922,-8.9565,0;-8.9094,-6.0895,0;-9.5176,-2.6792,0;-7.8168,2.0226,0;-4.5592,.8443,0;-4.5231,-6.7275,0;-2.6672,-6.7846,0;-1.1275,3.3488,0;1.1275,3.3488,0;18.0079,2.6235,0;12.9477,-13.2807,0;4.2182,.2057,0;-.8313,-10.8025,0;17.0229,2.4508,0;11.9635,-13.1037,0;5.2032,.3784,0;.153,-10.9795,0;16.0379,2.2781,0;10.9792,-12.9267,0;6.1882,.5511,0;1.1372,-11.1565,0;15.053,2.1054,0;9.995,-12.7496,0;7.1732,.7238,0;2.1214,-11.3335,0;14.068,1.9327,0;9.0108,-12.5726,0;8.1581,.8965,0;3.1056,-11.5106,0;13.083,1.76,0;8.0266,-12.3956,0;9.1431,1.0692,0;4.0898,-11.6876,0;12.098,1.5873,0;7.0424,-12.2186,0;10.1281,1.2419,0;5.074,-11.8646,0;11.1131,1.4146,0;6.0582,-12.0416,0;2.8903,-.9063,0;-2.4609,-11.3893,0;2.5912,.7997,0;-2.1543,-9.6846,0;0,-.5,0;-6.1261,-6.0329,0;-7.4507,-7.1488,0;-9.3295,-.8862,0;-8.8192,.5243,0;-8.7213,-4.2965,0;-6.17,2.7562,0;-7.3966,-3.1806,0;-5.8659,1.0511,0;-7.7007,-1.4754,0;-7.1905,-.0649,0;-7.0925,-4.8857,0;-4.6933,3.0196,0;-3.0645,2.4304,0;-2.7604,.7252,0;-4.6957,-10.0198,0;-5.2998,-9.7993,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.2073,-8.0484,0;-3.0951,-8.6828,0;1.0376,.0273,0;-1.0404,1.9719,0;-3.8774,-9.8749,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-6.4051,-9.4488,0;-6.5792,-8.4641,0;-6.9845,-9.0436,0;-8.8216,-6.5817,0;-8.9972,-5.5972,0;-9.4016,-6.1773,0;-9.6054,-2.1869,0;-9.4298,-3.1714,0;-10.0098,-2.767,0;-7.4344,2.3448,0;-8.1991,1.7005,0;-8.1389,2.405,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-4.9926,-6.8997,0;-4.0537,-6.5554,0;-4.6953,-6.2581,0;-2.9191,-6.3527,0;-2.4152,-7.2165,0;-2.2353,-6.5327,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;17.9215,3.116,0;18.0942,2.131,0;18.5004,2.7098,0;12.8592,-13.7728,0;13.0362,-12.7886,0;13.4398,-13.3692,0;4.3046,-.2867,0;4.1319,.6982,0;-.9198,-11.2946,0;-.7428,-10.3104,0;17.1093,1.9583,0;16.9366,2.9433,0;12.052,-12.6116,0;11.8749,-13.5958,0;5.2896,-.114,0;5.1169,.8709,0;.0644,-11.4716,0;.2415,-10.4874,0;16.1243,1.7856,0;15.9516,2.7706,0;11.0677,-12.4346,0;10.8907,-13.4188,0;6.2745,.0587,0;6.1018,1.0436,0;1.0487,-11.6486,0;1.2257,-10.6644,0;15.1393,1.6129,0;14.9666,2.5979,0;10.0835,-12.2575,0;9.9065,-13.2418,0;7.2595,.2313,0;7.0868,1.2163,0;2.0329,-11.8256,0;2.2099,-10.8414,0;14.1543,1.4402,0;13.9816,2.4252,0;9.0993,-12.0805,0;8.9223,-13.0647,0;8.2445,.404,0;8.0718,1.389,0;3.0171,-12.0027,0;3.1941,-11.0185,0;13.1694,1.2675,0;12.9967,2.2525,0;8.1151,-11.9035,0;7.9381,-12.8877,0;9.2295,.5767,0;9.0568,1.5617,0;4.0013,-12.1797,0;4.1783,-11.1955,0;12.1844,1.0948,0;12.0117,2.0798,0;7.1309,-11.7265,0;6.9539,-12.7107,0;10.0417,1.7344,0;10.2144,.7494,0;4.9855,-12.3567,0;5.1625,-11.3725,0;11.1994,.9221,0;11.0267,1.9071,0;6.1467,-11.5495,0;5.9697,-12.5337,0;
Duplicates	ChEBI5636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5636.sdf