CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183599_s0 (98402)

Formula C₄₅H₇₀O₁₀

MW 771.04

InChIKey VVYYNMBKJJAXGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 55

Number_Rings 1

Number_Bonds 125

Rotat_Bonds 37

Unbranched_Chain 19

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.52

logP 7.9889

PSA 151.98

MR 221.91

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.93523

PM7_Total_Energy_ev -9423.50605

PM7_Electronic_Energy_ev -129145.51494

PM7_Dipole_Debye 1.53827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev 0.768

PM7_COSMO_Area_square_ang 681.37

PM7_COSMO_Volue_cubic_ang 1038.28

PM7_Electron_Affinity_ev -0.768

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 10.206

PM7_Global_Hardness_ev 5.103

PM7_Global_Softness_ev 0.1959631589261219

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -1.27575

PM7_Electrophilicity_ev 1.8412918871252204

OPENEYE_Name [(1~{S})-1-[[(7~{Z},10~{Z},13~{Z})-hexadeca-7,10,13-trienoyl]oxymethyl]-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1C(C(C(C(O1)CO)O)O)O)CC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C45H70O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(48)54-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)36-52-40(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-23,26,28,38-39,42-46,49-51H,3-4,9-10,15-16,19,24-25,27,29-37H2,1-2H3

InChI_3D 1S/C45H70O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(48)54-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)36-52-40(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-23,26,28,38-39,42-46,49-51H,3-4,9-10,15-16,19,24-25,27,29-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-20-,23-21-,28-26-/t38-,39-,42+,43+,44+,45-/m1/s1

AuxInfo 1/0/N:24,25,32,33,13,14,9,10,28,29,5,7,3,8,26,31,1,2,27,4,12,6,16,30,35,11,40,15,42,34,41,39,36,37,38,43,44,45,22,17,18,20,19,21,23,52,46,47,50,49,51,53,55,54,48/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;s19;s19;s20;s21;;;s1s3;s2s4;s5s9;s7s10;s6s11;s8s12;s13s24;s14s25;s15;s16;s17;s18;s22;s34s37;s35;s36;s40s41;;;s43s44;d17;d18;s22s23;s19;s20;s21;s38;s17s43;s18s45;s23s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s24;s24;s25;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;s45;s49;s50;s51;s52;/rC:11.6276,-1.1104,0;11.4578,-.1249,0;13.5043,-1.8018,0;9.5811,.5665,0;13.674,-2.7873,0;9.4114,1.552,0;6.693,14.8092,0;5.7075,14.6395,0;15.5507,-3.4787,0;7.9725,13.2721,0;7.5347,2.2434,0;5.0161,12.7628,0;15.7205,-4.4642,0;8.958,13.4419,0;7.3649,3.2289,0;4.0306,12.593,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;14.1834,-5.7437,0;10.2375,11.9047,0;12.5659,-1.4561,0;10.5195,.2208,0;14.6124,-3.133,0;7.3327,14.0407,0;8.473,1.8977,0;5.3618,13.7011,0;14.9519,-5.104,0;9.5978,12.6733,0;6.4266,3.5746,0;3.6849,11.6547,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;5.4882,3.9203,0;3.3392,10.7163,0;2.6477,8.8396,0;2.9934,9.778,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;11.2433,-1.4303,0;11.8421,.195,0;13.8886,-1.4819,0;9.1969,.2466,0;13.2898,-3.1072,0;9.7956,1.8719,0;6.8658,15.2784,0;5.3876,15.0237,0;15.935,-3.1588,0;7.7997,12.8029,0;7.1504,1.9236,0;5.336,12.3785,0;16.1897,-4.6371,0;9.1309,13.911,0;7.7492,3.5488,0;3.7107,12.9773,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;13.8635,-5.3595,0;14.5032,-6.128,0;13.7991,-6.0636,0;9.8533,11.5849,0;10.6218,12.2246,0;10.5574,11.5205,0;12.7388,-.9869,0;12.3931,-1.9253,0;10.3466,-.2484,0;10.6923,.69,0;14.7852,-2.6638,0;14.4395,-3.6022,0;6.9485,13.7208,0;7.717,14.3606,0;8.3002,1.4286,0;8.6459,2.3669,0;5.831,13.5283,0;4.8926,13.874,0;14.632,-4.7197,0;15.2718,-5.4883,0;9.2135,12.3534,0;9.9821,12.9932,0;6.2537,3.1055,0;6.5994,4.0438,0;4.154,11.4818,0;3.2157,11.8275,0;1.8328,8.0742,0;2.7712,7.7285,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3154,3.4512,0;5.6611,4.3895,0;3.8083,10.5435,0;2.87,10.8892,0;2.1786,9.0125,0;3.1169,8.6668,0;3.4626,9.6051,0;2.5243,9.9508,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI183599_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183599_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183599_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183599_s0.sdf

Formula	C₄₅H₇₀O₁₀
MW	771.04
InChIKey	VVYYNMBKJJAXGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	55
Number_Rings	1
Number_Bonds	125
Rotat_Bonds	37
Unbranched_Chain	19
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.52
logP	7.9889
PSA	151.98
MR	221.91
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.93523
PM7_Total_Energy_ev	-9423.50605
PM7_Electronic_Energy_ev	-129145.51494
PM7_Dipole_Debye	1.53827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	0.768
PM7_COSMO_Area_square_ang	681.37
PM7_COSMO_Volue_cubic_ang	1038.28
PM7_Electron_Affinity_ev	-0.768
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	10.206
PM7_Global_Hardness_ev	5.103
PM7_Global_Softness_ev	0.1959631589261219
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-1.27575
PM7_Electrophilicity_ev	1.8412918871252204
OPENEYE_Name	[(1~{S})-1-[[(7~{Z},10~{Z},13~{Z})-hexadeca-7,10,13-trienoyl]oxymethyl]-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1C(C(C(C(O1)CO)O)O)O)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C45H70O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(48)54-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)36-52-40(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-23,26,28,38-39,42-46,49-51H,3-4,9-10,15-16,19,24-25,27,29-37H2,1-2H3
InChI_3D	1S/C45H70O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(48)54-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)36-52-40(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-23,26,28,38-39,42-46,49-51H,3-4,9-10,15-16,19,24-25,27,29-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-20-,23-21-,28-26-/t38-,39-,42+,43+,44+,45-/m1/s1
AuxInfo	1/0/N:24,25,32,33,13,14,9,10,28,29,5,7,3,8,26,31,1,2,27,4,12,6,16,30,35,11,40,15,42,34,41,39,36,37,38,43,44,45,22,17,18,20,19,21,23,52,46,47,50,49,51,53,55,54,48/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;s19;s19;s20;s21;;;s1s3;s2s4;s5s9;s7s10;s6s11;s8s12;s13s24;s14s25;s15;s16;s17;s18;s22;s34s37;s35;s36;s40s41;;;s43s44;d17;d18;s22s23;s19;s20;s21;s38;s17s43;s18s45;s23s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s24;s24;s25;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;s45;s49;s50;s51;s52;/rC:11.6276,-1.1104,0;11.4578,-.1249,0;13.5043,-1.8018,0;9.5811,.5665,0;13.674,-2.7873,0;9.4114,1.552,0;6.693,14.8092,0;5.7075,14.6395,0;15.5507,-3.4787,0;7.9725,13.2721,0;7.5347,2.2434,0;5.0161,12.7628,0;15.7205,-4.4642,0;8.958,13.4419,0;7.3649,3.2289,0;4.0306,12.593,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;14.1834,-5.7437,0;10.2375,11.9047,0;12.5659,-1.4561,0;10.5195,.2208,0;14.6124,-3.133,0;7.3327,14.0407,0;8.473,1.8977,0;5.3618,13.7011,0;14.9519,-5.104,0;9.5978,12.6733,0;6.4266,3.5746,0;3.6849,11.6547,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;5.4882,3.9203,0;3.3392,10.7163,0;2.6477,8.8396,0;2.9934,9.778,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;11.2433,-1.4303,0;11.8421,.195,0;13.8886,-1.4819,0;9.1969,.2466,0;13.2898,-3.1072,0;9.7956,1.8719,0;6.8658,15.2784,0;5.3876,15.0237,0;15.935,-3.1588,0;7.7997,12.8029,0;7.1504,1.9236,0;5.336,12.3785,0;16.1897,-4.6371,0;9.1309,13.911,0;7.7492,3.5488,0;3.7107,12.9773,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;13.8635,-5.3595,0;14.5032,-6.128,0;13.7991,-6.0636,0;9.8533,11.5849,0;10.6218,12.2246,0;10.5574,11.5205,0;12.7388,-.9869,0;12.3931,-1.9253,0;10.3466,-.2484,0;10.6923,.69,0;14.7852,-2.6638,0;14.4395,-3.6022,0;6.9485,13.7208,0;7.717,14.3606,0;8.3002,1.4286,0;8.6459,2.3669,0;5.831,13.5283,0;4.8926,13.874,0;14.632,-4.7197,0;15.2718,-5.4883,0;9.2135,12.3534,0;9.9821,12.9932,0;6.2537,3.1055,0;6.5994,4.0438,0;4.154,11.4818,0;3.2157,11.8275,0;1.8328,8.0742,0;2.7712,7.7285,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3154,3.4512,0;5.6611,4.3895,0;3.8083,10.5435,0;2.87,10.8892,0;2.1786,9.0125,0;3.1169,8.6668,0;3.4626,9.6051,0;2.5243,9.9508,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI183599_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183599_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183599_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183599_s0.sdf