CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177942_s0 (94153)

Formula C₂₇H₄₇O₁₂P

MW 594.63

InChIKey MLBWOYIGPAJIRN-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 28

Unbranched_Chain 17

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1

logP 1.8003

PSA 213.25

MR 148.618

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -606.81883

PM7_Total_Energy_ev -7673.11847

PM7_Electronic_Energy_ev -82831.30029

PM7_Dipole_Debye 3.51732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 502.42

PM7_COSMO_Volue_cubic_ang 751.74

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 8.856

PM7_Global_Hardness_ev 4.428

PM7_Global_Softness_ev 0.22583559168925021

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -1.107

PM7_Electrophilicity_ev 2.9485207768744353

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

SMILES C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CC=CCC

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

InChI 1/C27H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h3-4,6-7,9-10,20,22-28,30-34H,2,5,8,11-19H2,1H3,(H,35,36)/f/h35H

InChI_3D 1S/C27H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h3-4,6-7,9-10,20,22-28,30-34H,2,5,8,11-19H2,1H3,(H,35,36)/b4-3-,7-6-,10-9-/t20-,22-,23-,24+,25+,26-,27-/m1/s1

AuxInfo 1/1/N:14,17,5,3,15,1,2,16,4,6,18,20,22,24,23,21,19,25,26,27,7,8,9,10,11,12,13,35,28,30,31,32,33,34,29,36,37,39,38,40/E:(23,24)(25,26)(31,32)(33,34)(35,36)/F:14,17,5,3,15,1,2,16,4,6,18,20,22,24,23,21,19,25,26,27,7,8,9,10,11,12,13,35,28,30,31,32,33,34,36,29,37,39,38,40/E:(23,24)(25,26)(31,32)(33,34)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;s8;s9;s10;s11s12;;s1s3;s2s4;s5s14;s6;s7;s18;s19;s20;s21;s22s23;;;s25s26;d7;;s8;s9;s10;s11;s12;s27;;s7s25;s13;s26;d29s36s38s39;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;s31;s32;s33;s34;s35;s36;/rC:11.405,14.0821,0;10.4647,14.4222,0;11.7562,12.1131,0;8.9351,13.1336,0;12.6965,11.773,0;7.9947,13.4738,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.0477,9.804,0;11.5806,13.0976,0;9.6999,13.7779,0;12.8721,10.7885,0;7.23,12.8295,0;2.6413,8.9638,0;6.4652,12.1852,0;3.4061,9.6081,0;5.7004,11.5409,0;4.1708,10.2524,0;4.9356,10.8966,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;11.7874,14.4042,0;10.3769,14.9145,0;11.3738,11.791,0;9.0229,12.6414,0;13.0789,12.0951,0;7.9069,13.9661,0;-.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;12.5555,9.7162,0;13.54,9.8918,0;13.1355,9.3118,0;11.0884,13.0098,0;12.0728,13.1854,0;10.022,13.3956,0;9.3777,14.1603,0;12.3799,10.7007,0;13.3644,10.8763,0;7.5521,12.4471,0;6.9078,13.2119,0;2.3191,9.3462,0;2.9634,8.5814,0;6.7873,11.8028,0;6.143,12.5676,0;3.0839,9.9904,0;3.7282,9.2257,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;5.2578,10.5143,0;4.6135,11.279,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.6591,5.3694,0;-2.9083,4.7905,0;

Duplicates ChEBI177942_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177942_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177942_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177942_s0.sdf

Formula	C₂₇H₄₇O₁₂P
MW	594.63
InChIKey	MLBWOYIGPAJIRN-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	28
Unbranched_Chain	17
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1
logP	1.8003
PSA	213.25
MR	148.618
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-606.81883
PM7_Total_Energy_ev	-7673.11847
PM7_Electronic_Energy_ev	-82831.30029
PM7_Dipole_Debye	3.51732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	502.42
PM7_COSMO_Volue_cubic_ang	751.74
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	8.856
PM7_Global_Hardness_ev	4.428
PM7_Global_Softness_ev	0.22583559168925021
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-1.107
PM7_Electrophilicity_ev	2.9485207768744353
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C27H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h3-4,6-7,9-10,20,22-28,30-34H,2,5,8,11-19H2,1H3,(H,35,36)/f/h35H
InChI_3D	1S/C27H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h3-4,6-7,9-10,20,22-28,30-34H,2,5,8,11-19H2,1H3,(H,35,36)/b4-3-,7-6-,10-9-/t20-,22-,23-,24+,25+,26-,27-/m1/s1
AuxInfo	1/1/N:14,17,5,3,15,1,2,16,4,6,18,20,22,24,23,21,19,25,26,27,7,8,9,10,11,12,13,35,28,30,31,32,33,34,29,36,37,39,38,40/E:(23,24)(25,26)(31,32)(33,34)(35,36)/F:14,17,5,3,15,1,2,16,4,6,18,20,22,24,23,21,19,25,26,27,7,8,9,10,11,12,13,35,28,30,31,32,33,34,36,29,37,39,38,40/E:(23,24)(25,26)(31,32)(33,34)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;s8;s9;s10;s11s12;;s1s3;s2s4;s5s14;s6;s7;s18;s19;s20;s21;s22s23;;;s25s26;d7;;s8;s9;s10;s11;s12;s27;;s7s25;s13;s26;d29s36s38s39;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;s31;s32;s33;s34;s35;s36;/rC:11.405,14.0821,0;10.4647,14.4222,0;11.7562,12.1131,0;8.9351,13.1336,0;12.6965,11.773,0;7.9947,13.4738,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.0477,9.804,0;11.5806,13.0976,0;9.6999,13.7779,0;12.8721,10.7885,0;7.23,12.8295,0;2.6413,8.9638,0;6.4652,12.1852,0;3.4061,9.6081,0;5.7004,11.5409,0;4.1708,10.2524,0;4.9356,10.8966,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;11.7874,14.4042,0;10.3769,14.9145,0;11.3738,11.791,0;9.0229,12.6414,0;13.0789,12.0951,0;7.9069,13.9661,0;-.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;12.5555,9.7162,0;13.54,9.8918,0;13.1355,9.3118,0;11.0884,13.0098,0;12.0728,13.1854,0;10.022,13.3956,0;9.3777,14.1603,0;12.3799,10.7007,0;13.3644,10.8763,0;7.5521,12.4471,0;6.9078,13.2119,0;2.3191,9.3462,0;2.9634,8.5814,0;6.7873,11.8028,0;6.143,12.5676,0;3.0839,9.9904,0;3.7282,9.2257,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;5.2578,10.5143,0;4.6135,11.279,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.6591,5.3694,0;-2.9083,4.7905,0;
Duplicates	ChEBI177942_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177942_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177942_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177942_s0.sdf