CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186083_s0 (100646)

Formula C₄₉H₈₇O₁₃P

MW 915.19

InChIKey WBHIZKYWCBTOBU-DWJIEDQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 150

Number_Heavy_Atoms 63

Number_Rings 1

Number_Bonds 150

Rotat_Bonds 48

Unbranched_Chain 21

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 10.79

logP 9.9491

PSA 219.32

MR 254.021

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -732.21859

PM7_Total_Energy_ev -11212.65786

PM7_Electronic_Energy_ev -161284.81062

PM7_Dipole_Debye 3.7807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 828.64

PM7_COSMO_Volue_cubic_ang 1238.19

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 2.6683140614636303

OPENEYE_Name [(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] docosanoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O

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

InChI 1/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,28,30,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3,(H,57,58)/f/h57H

InChI_3D 1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,28,30,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,23-18-,30-28-/t41-,44-,45-,46+,47+,48-,49-/m1/s1

AuxInfo 1/1/N:18,17,26,22,30,7,32,5,34,20,36,3,38,1,40,19,42,2,44,46,45,43,4,41,39,21,37,6,35,8,33,23,31,27,28,29,24,25,47,48,49,9,10,11,12,13,14,15,16,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:18,17,26,22,30,7,32,5,34,20,36,3,38,1,40,19,42,2,44,46,45,43,4,41,39,21,37,6,35,8,33,23,31,27,28,29,24,25,47,48,49,9,10,11,12,13,14,15,16,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7s17;s8;s9;s10;s18;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s45;;;s47s48;d9;d10;;s11;s12;s13;s14;s15;;s9s47;s10s49;s16;s48;d52s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;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;s45;s45;s46;s46;s47;s47;s48;s48;s49;s53;s54;s55;s56;s57;s58;/rC:7.7528,-3.8801,0;6.4642,-2.3505,0;8.7373,-3.7045,0;6.8044,-1.4102,0;8.6168,-5.1136,0;5.5158,.1194,0;8.7924,-6.098,0;5.856,1.0598,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.2628,-7.3866,0;18.4201,21.276,0;7.1085,-3.1153,0;9.3816,-4.4693,0;6.1601,-.6454,0;8.0276,-6.7423,0;5.2117,1.8245,0;3.1245,8.3902,0;3.2788,4.1189,0;17.6553,20.6317,0;4.5674,2.5893,0;3.8893,9.0345,0;3.9231,3.3541,0;16.8905,19.9875,0;4.6541,9.6788,0;16.1257,19.3432,0;5.4188,10.3231,0;15.361,18.6989,0;6.1836,10.9674,0;14.5962,18.0546,0;6.9484,11.6116,0;13.8314,17.4103,0;7.7132,12.2559,0;13.0666,16.766,0;8.478,12.9002,0;12.3018,16.1217,0;9.2427,13.5445,0;11.5371,15.4774,0;10.0075,14.1888,0;10.7723,14.8331,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;7.5827,-4.3503,0;5.972,-2.4383,0;8.9074,-3.2343,0;7.2966,-1.3224,0;8.1466,-4.9435,0;5.0236,.0316,0;9.2626,-6.2681,0;6.3482,1.1475,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;6.9407,-7.0042,0;7.585,-7.769,0;6.8804,-7.7088,0;18.0979,21.6584,0;18.7422,20.8937,0;18.8025,21.5982,0;6.7261,-3.4375,0;7.4909,-2.7932,0;9.7037,-4.8517,0;9.764,-4.1471,0;5.7777,-.9675,0;6.5425,-.3232,0;7.7054,-6.3599,0;8.3497,-7.1247,0;4.8293,1.5024,0;5.5941,2.1467,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;17.9774,20.2494,0;17.3331,21.0141,0;4.185,2.2672,0;4.9498,2.9115,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;17.2127,19.6051,0;16.5684,20.3698,0;4.3319,10.0612,0;4.9762,9.2964,0;16.4479,18.9608,0;15.8036,19.7255,0;5.0967,10.7055,0;5.741,9.9407,0;15.6831,18.3165,0;15.0388,19.0813,0;5.8615,11.3497,0;6.5058,10.585,0;14.9183,17.6722,0;14.274,18.437,0;6.6262,11.994,0;7.2705,11.2293,0;14.1536,17.0279,0;13.5093,17.7927,0;7.391,12.6383,0;8.0353,11.8736,0;13.3888,16.3836,0;12.7445,17.1484,0;8.1558,13.2826,0;8.8001,12.5178,0;12.624,15.7393,0;11.9797,16.5041,0;8.9206,13.9269,0;9.5649,13.1621,0;11.8592,15.095,0;11.2149,15.8598,0;9.6854,14.5712,0;10.3297,13.8064,0;11.0944,14.4507,0;10.4501,15.2155,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;

Duplicates ChEBI186083_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186083_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186083_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186083_s0.sdf

Formula	C₄₉H₈₇O₁₃P
MW	915.19
InChIKey	WBHIZKYWCBTOBU-DWJIEDQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	150
Number_Heavy_Atoms	63
Number_Rings	1
Number_Bonds	150
Rotat_Bonds	48
Unbranched_Chain	21
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	10.79
logP	9.9491
PSA	219.32
MR	254.021
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-732.21859
PM7_Total_Energy_ev	-11212.65786
PM7_Electronic_Energy_ev	-161284.81062
PM7_Dipole_Debye	3.7807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	828.64
PM7_COSMO_Volue_cubic_ang	1238.19
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	2.6683140614636303
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] docosanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=C/C/C=CCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,28,30,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3,(H,57,58)/f/h57H
InChI_3D	1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,28,30,41,44-49,52-56H,3-5,7,9-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,23-18-,30-28-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo	1/1/N:18,17,26,22,30,7,32,5,34,20,36,3,38,1,40,19,42,2,44,46,45,43,4,41,39,21,37,6,35,8,33,23,31,27,28,29,24,25,47,48,49,9,10,11,12,13,14,15,16,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:18,17,26,22,30,7,32,5,34,20,36,3,38,1,40,19,42,2,44,46,45,43,4,41,39,21,37,6,35,8,33,23,31,27,28,29,24,25,47,48,49,9,10,11,12,13,14,15,16,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7s17;s8;s9;s10;s18;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s45;;;s47s48;d9;d10;;s11;s12;s13;s14;s15;;s9s47;s10s49;s16;s48;d52s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;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;s45;s45;s46;s46;s47;s47;s48;s48;s49;s53;s54;s55;s56;s57;s58;/rC:7.7528,-3.8801,0;6.4642,-2.3505,0;8.7373,-3.7045,0;6.8044,-1.4102,0;8.6168,-5.1136,0;5.5158,.1194,0;8.7924,-6.098,0;5.856,1.0598,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.2628,-7.3866,0;18.4201,21.276,0;7.1085,-3.1153,0;9.3816,-4.4693,0;6.1601,-.6454,0;8.0276,-6.7423,0;5.2117,1.8245,0;3.1245,8.3902,0;3.2788,4.1189,0;17.6553,20.6317,0;4.5674,2.5893,0;3.8893,9.0345,0;3.9231,3.3541,0;16.8905,19.9875,0;4.6541,9.6788,0;16.1257,19.3432,0;5.4188,10.3231,0;15.361,18.6989,0;6.1836,10.9674,0;14.5962,18.0546,0;6.9484,11.6116,0;13.8314,17.4103,0;7.7132,12.2559,0;13.0666,16.766,0;8.478,12.9002,0;12.3018,16.1217,0;9.2427,13.5445,0;11.5371,15.4774,0;10.0075,14.1888,0;10.7723,14.8331,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;7.5827,-4.3503,0;5.972,-2.4383,0;8.9074,-3.2343,0;7.2966,-1.3224,0;8.1466,-4.9435,0;5.0236,.0316,0;9.2626,-6.2681,0;6.3482,1.1475,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;6.9407,-7.0042,0;7.585,-7.769,0;6.8804,-7.7088,0;18.0979,21.6584,0;18.7422,20.8937,0;18.8025,21.5982,0;6.7261,-3.4375,0;7.4909,-2.7932,0;9.7037,-4.8517,0;9.764,-4.1471,0;5.7777,-.9675,0;6.5425,-.3232,0;7.7054,-6.3599,0;8.3497,-7.1247,0;4.8293,1.5024,0;5.5941,2.1467,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;17.9774,20.2494,0;17.3331,21.0141,0;4.185,2.2672,0;4.9498,2.9115,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;17.2127,19.6051,0;16.5684,20.3698,0;4.3319,10.0612,0;4.9762,9.2964,0;16.4479,18.9608,0;15.8036,19.7255,0;5.0967,10.7055,0;5.741,9.9407,0;15.6831,18.3165,0;15.0388,19.0813,0;5.8615,11.3497,0;6.5058,10.585,0;14.9183,17.6722,0;14.274,18.437,0;6.6262,11.994,0;7.2705,11.2293,0;14.1536,17.0279,0;13.5093,17.7927,0;7.391,12.6383,0;8.0353,11.8736,0;13.3888,16.3836,0;12.7445,17.1484,0;8.1558,13.2826,0;8.8001,12.5178,0;12.624,15.7393,0;11.9797,16.5041,0;8.9206,13.9269,0;9.5649,13.1621,0;11.8592,15.095,0;11.2149,15.8598,0;9.6854,14.5712,0;10.3297,13.8064,0;11.0944,14.4507,0;10.4501,15.2155,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
Duplicates	ChEBI186083_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186083_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186083_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186083_s0.sdf