CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188332_t0 (102676)

Formula C₅₂H₇₆O₅

MW 781.17

InChIKey UERRVASYDCUNEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 57

Number_Rings 2

Number_Bonds 134

Rotat_Bonds 25

Unbranched_Chain 11

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 12.55

logP 13.0265

PSA 83.83

MR 245.925

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.99464

PM7_Total_Energy_ev -8888.90711

PM7_Electronic_Energy_ev -104561.33073

PM7_Dipole_Debye 1.94992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.005

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 886.3

PM7_COSMO_Volue_cubic_ang 1103.28

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.005

PM7_Energy_Gap_ev 7.062

PM7_Global_Hardness_ev 3.531

PM7_Global_Softness_ev 0.2832058906825262

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -0.88275

PM7_Electrophilicity_ev 2.834420277541773

OPENEYE_Name [(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-17-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-2-[2-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]acetyl]-6,11,15-trimethyl-heptadeca-2,4,6,8,10,12,14,16-octaenyl] (~{E})-dodec-2-enoate

SMILES C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC2=C(CC(CC2(C)C)O)C)COC(=O)C=CCCCCCCCCC)C)C)C)C

Canonical_SMILES CCCCCCCCC/C=C/C(=O)OC/C(=CC=CC(=CC=CC=C(C=CC=C(C=C[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C)C)/C(=O)CC1=C(C)C[C@H](CC1(C)C)O

InChI 1/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3

InChI_3D 1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1

AuxInfo 1/0/N:42,35,36,37,33,34,40,41,38,39,46,48,50,52,51,49,47,44,18,5,6,7,8,11,12,9,13,10,14,16,15,17,1,25,43,26,27,45,19,20,21,2,3,22,28,30,29,4,23,24,32,31,55,56,53,54,57/E:(7,8)(9,10)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;w5;;;w7;w8;s5;s6;s7;s8;;;w15;w16;s9w11;s10w12;w13s15;w14;s22;s16;s3;;;s1s26;s2s17;s25s27;s4s27;s26s29;s2;s3;s19;s20;s21;s31;s31;s32;s32;;s4s23;s18;s22;s42;s44;s46;s47;s48;s49;s50s51;d23;d24;s28;s30;s24s45;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;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s55;s56;/rC:;-.8675,.4975,0;-5.1086,14.6029,0;-4.1239,14.7771,0;-4.3931,7.0317,0;-5.0374,7.7965,0;-3.7848,3.6215,0;-4.0169,10.6176,0;-4.4291,4.3862,0;-5.0013,10.442,0;-4.7333,6.0914,0;-4.6972,8.7369,0;-4.125,2.6811,0;-3.6767,11.558,0;-2.4963,2.0919,0;-1.0995,8.4989,0;-1.852,1.3271,0;-.1151,8.6744,0;-4.089,5.3266,0;-5.3415,9.5017,0;-3.4807,1.9163,0;-2.6922,11.7336,0;-2.3521,12.6739,0;-1.7438,9.2636,0;-5.7563,15.3649,0;.8675,1.5027,0;-4.4275,16.4944,0;.8675,.4975,0;-.8675,1.5027,0;-5.4157,16.3106,0;-3.7833,15.7228,0;0,2.0104,0;-2.3818,-.3797,0;-5.4474,13.662,0;-3.1045,5.5022,0;-6.326,9.3261,0;-3.8209,.9759,0;-2.9165,15.2241,0;-2.6577,17.0628,0;-1.1275,3.3488,0;1.1275,3.3488,0;5.6836,1.7914,0;-2.9964,13.4387,0;.5292,7.9097,0;-2.0479,10.9688,0;5.0393,2.5562,0;1.1735,7.1449,0;4.395,3.321,0;1.8178,6.3801,0;3.7507,4.0858,0;2.4621,5.6153,0;3.1064,4.8505,0;-1.3676,12.8495,0;-2.7283,9.088,0;2.5912,.7997,0;-5.4285,18.0606,0;-1.4036,10.204,0;0,-.5,0;-3.9009,7.1195,0;-5.5296,7.7087,0;-3.2926,3.7092,0;-3.6947,10.2352,0;-4.9214,4.2984,0;-5.3235,10.8244,0;-5.2255,6.0036,0;-4.205,8.8247,0;-4.6172,2.5933,0;-3.9988,11.9404,0;-2.3262,2.5621,0;-1.2696,8.0287,0;-2.0221,.8569,0;.055,9.1446,0;-6.1904,15.613,0;-6.0756,14.9802,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.9948,16.745,0;-4.601,16.9633,0;1.0376,.0273,0;-1.0404,1.9719,0;-5.9085,16.3948,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-5.9178,13.8314,0;-4.977,13.4926,0;-5.6168,13.1916,0;-3.0167,5.0099,0;-3.1923,5.9944,0;-2.6123,5.59,0;-6.4138,9.8183,0;-6.2382,8.8338,0;-6.8182,9.2383,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-3.1659,14.7907,0;-2.6672,15.6574,0;-2.4832,14.9747,0;-2.2749,16.7412,0;-3.0406,17.3844,0;-2.3361,17.4457,0;-.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;6.066,2.1136,0;5.3012,1.4693,0;6.0057,1.409,0;-2.614,13.7608,0;-3.3787,13.1166,0;.1468,7.5875,0;.9116,8.2318,0;-1.6655,11.2909,0;-2.4303,10.6466,0;4.6569,2.2341,0;5.4217,2.8784,0;1.5559,7.467,0;.7911,6.8227,0;4.0126,2.9988,0;4.7774,3.6431,0;2.2002,6.7022,0;1.4354,6.058,0;3.3683,3.7636,0;4.1331,4.4079,0;2.8445,5.9375,0;2.0797,5.2932,0;2.724,4.5284,0;3.4888,5.1727,0;2.9122,.4164,0;-5.8634,18.3074,0;

Duplicates ChEBI188332_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188332_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188332_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188332_t0.sdf

Formula	C₅₂H₇₆O₅
MW	781.17
InChIKey	UERRVASYDCUNEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	57
Number_Rings	2
Number_Bonds	134
Rotat_Bonds	25
Unbranched_Chain	11
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	12.55
logP	13.0265
PSA	83.83
MR	245.925
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.99464
PM7_Total_Energy_ev	-8888.90711
PM7_Electronic_Energy_ev	-104561.33073
PM7_Dipole_Debye	1.94992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.005
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	886.3
PM7_COSMO_Volue_cubic_ang	1103.28
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.005
PM7_Energy_Gap_ev	7.062
PM7_Global_Hardness_ev	3.531
PM7_Global_Softness_ev	0.2832058906825262
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-0.88275
PM7_Electrophilicity_ev	2.834420277541773
OPENEYE_Name	[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-17-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-2-[2-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]acetyl]-6,11,15-trimethyl-heptadeca-2,4,6,8,10,12,14,16-octaenyl] (~{E})-dodec-2-enoate
SMILES	C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC2=C(CC(CC2(C)C)O)C)COC(=O)C=CCCCCCCCCC)C)C)C)C
Canonical_SMILES	CCCCCCCCC/C=C/C(=O)OC/C(=CC=CC(=CC=CC=C(C=CC=C(C=C[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C)C)/C(=O)CC1=C(C)C[C@H](CC1(C)C)O
InChI	1/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3
InChI_3D	1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1
AuxInfo	1/0/N:42,35,36,37,33,34,40,41,38,39,46,48,50,52,51,49,47,44,18,5,6,7,8,11,12,9,13,10,14,16,15,17,1,25,43,26,27,45,19,20,21,2,3,22,28,30,29,4,23,24,32,31,55,56,53,54,57/E:(7,8)(9,10)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;w5;;;w7;w8;s5;s6;s7;s8;;;w15;w16;s9w11;s10w12;w13s15;w14;s22;s16;s3;;;s1s26;s2s17;s25s27;s4s27;s26s29;s2;s3;s19;s20;s21;s31;s31;s32;s32;;s4s23;s18;s22;s42;s44;s46;s47;s48;s49;s50s51;d23;d24;s28;s30;s24s45;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;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s55;s56;/rC:;-.8675,.4975,0;-5.1086,14.6029,0;-4.1239,14.7771,0;-4.3931,7.0317,0;-5.0374,7.7965,0;-3.7848,3.6215,0;-4.0169,10.6176,0;-4.4291,4.3862,0;-5.0013,10.442,0;-4.7333,6.0914,0;-4.6972,8.7369,0;-4.125,2.6811,0;-3.6767,11.558,0;-2.4963,2.0919,0;-1.0995,8.4989,0;-1.852,1.3271,0;-.1151,8.6744,0;-4.089,5.3266,0;-5.3415,9.5017,0;-3.4807,1.9163,0;-2.6922,11.7336,0;-2.3521,12.6739,0;-1.7438,9.2636,0;-5.7563,15.3649,0;.8675,1.5027,0;-4.4275,16.4944,0;.8675,.4975,0;-.8675,1.5027,0;-5.4157,16.3106,0;-3.7833,15.7228,0;0,2.0104,0;-2.3818,-.3797,0;-5.4474,13.662,0;-3.1045,5.5022,0;-6.326,9.3261,0;-3.8209,.9759,0;-2.9165,15.2241,0;-2.6577,17.0628,0;-1.1275,3.3488,0;1.1275,3.3488,0;5.6836,1.7914,0;-2.9964,13.4387,0;.5292,7.9097,0;-2.0479,10.9688,0;5.0393,2.5562,0;1.1735,7.1449,0;4.395,3.321,0;1.8178,6.3801,0;3.7507,4.0858,0;2.4621,5.6153,0;3.1064,4.8505,0;-1.3676,12.8495,0;-2.7283,9.088,0;2.5912,.7997,0;-5.4285,18.0606,0;-1.4036,10.204,0;0,-.5,0;-3.9009,7.1195,0;-5.5296,7.7087,0;-3.2926,3.7092,0;-3.6947,10.2352,0;-4.9214,4.2984,0;-5.3235,10.8244,0;-5.2255,6.0036,0;-4.205,8.8247,0;-4.6172,2.5933,0;-3.9988,11.9404,0;-2.3262,2.5621,0;-1.2696,8.0287,0;-2.0221,.8569,0;.055,9.1446,0;-6.1904,15.613,0;-6.0756,14.9802,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.9948,16.745,0;-4.601,16.9633,0;1.0376,.0273,0;-1.0404,1.9719,0;-5.9085,16.3948,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-5.9178,13.8314,0;-4.977,13.4926,0;-5.6168,13.1916,0;-3.0167,5.0099,0;-3.1923,5.9944,0;-2.6123,5.59,0;-6.4138,9.8183,0;-6.2382,8.8338,0;-6.8182,9.2383,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-3.1659,14.7907,0;-2.6672,15.6574,0;-2.4832,14.9747,0;-2.2749,16.7412,0;-3.0406,17.3844,0;-2.3361,17.4457,0;-.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;6.066,2.1136,0;5.3012,1.4693,0;6.0057,1.409,0;-2.614,13.7608,0;-3.3787,13.1166,0;.1468,7.5875,0;.9116,8.2318,0;-1.6655,11.2909,0;-2.4303,10.6466,0;4.6569,2.2341,0;5.4217,2.8784,0;1.5559,7.467,0;.7911,6.8227,0;4.0126,2.9988,0;4.7774,3.6431,0;2.2002,6.7022,0;1.4354,6.058,0;3.3683,3.7636,0;4.1331,4.4079,0;2.8445,5.9375,0;2.0797,5.2932,0;2.724,4.5284,0;3.4888,5.1727,0;2.9122,.4164,0;-5.8634,18.3074,0;
Duplicates	ChEBI188332_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188332_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188332_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188332_t0.sdf