CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185692_s0 (100291)

Formula C₂₆H₄₉O₁₂P

MW 584.64

InChIKey WVYBCWJZPKDINL-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 88

Rotat_Bonds 29

Unbranched_Chain 16

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 1.81

logP 1.8582

PSA 213.25

MR 144.759

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -651.8517

PM7_Total_Energy_ev -7578.70049

PM7_Electronic_Energy_ev -82051.80285

PM7_Dipole_Debye 7.99039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 517.48

PM7_COSMO_Volue_cubic_ang 734.58

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 9.236

PM7_Global_Hardness_ev 4.618

PM7_Global_Softness_ev 0.21654395842355997

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -1.1545

PM7_Electrophilicity_ev 2.915301104374188

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] (~{Z})-heptadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CCCCCCC

Canonical_SMILES CCCCCCC/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/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h8-9,19,21-27,29-33H,2-7,10-18H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h8-9,19,21-27,29-33H,2-7,10-18H2,1H3,(H,34,35)/b9-8-/t19-,21-,22-,23+,24+,25-,26-/m1/s1

AuxInfo 1/1/N:10,14,18,22,19,15,11,1,2,12,16,20,23,21,17,13,24,25,26,3,4,5,6,7,8,9,34,27,29,30,31,32,33,28,35,36,38,37,39/E:(22,23)(24,25)(30,31)(32,33)(34,35)/F:10,14,18,22,19,15,11,1,2,12,16,20,23,21,17,13,24,25,26,3,4,5,6,7,8,9,34,27,29,30,31,32,33,35,28,36,38,37,39/E:(22,23)(24,25)(30,31)(32,33)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s21;;;s24s25;d3;;s4;s5;s6;s7;s8;s26;;s3s24;s9;s25;d28s35s37s38;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;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;s29;s30;s31;s32;s33;s34;s35;/rC:8.9351,13.1336,0;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;14.2885,17.6437,0;9.6999,13.7779,0;7.23,12.8295,0;2.6413,8.9638,0;13.5238,16.9994,0;10.4647,14.4222,0;6.4652,12.1852,0;3.4061,9.6081,0;12.759,16.3551,0;11.2294,15.0665,0;5.7004,11.5409,0;4.1708,10.2524,0;11.9942,15.7108,0;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;9.0229,12.6414,0;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;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9658,0;9.3777,14.1603,0;10.022,13.3956,0;7.5521,12.4471,0;6.9078,13.2119,0;2.3191,9.3462,0;2.9634,8.5814,0;13.8459,16.617,0;13.2016,17.3818,0;10.1425,14.8046,0;10.7868,14.0398,0;6.7873,11.8028,0;6.143,12.5676,0;3.0839,9.9904,0;3.7282,9.2257,0;13.0811,15.9727,0;12.4368,16.7375,0;10.9073,15.4489,0;11.5516,14.6841,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;12.3164,15.3284,0;11.6721,16.0932,0;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 ChEBI185692_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185692_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185692_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185692_s0.sdf

Formula	C₂₆H₄₉O₁₂P
MW	584.64
InChIKey	WVYBCWJZPKDINL-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	88
Rotat_Bonds	29
Unbranched_Chain	16
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	1.81
logP	1.8582
PSA	213.25
MR	144.759
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-651.8517
PM7_Total_Energy_ev	-7578.70049
PM7_Electronic_Energy_ev	-82051.80285
PM7_Dipole_Debye	7.99039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	517.48
PM7_COSMO_Volue_cubic_ang	734.58
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	9.236
PM7_Global_Hardness_ev	4.618
PM7_Global_Softness_ev	0.21654395842355997
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-1.1545
PM7_Electrophilicity_ev	2.915301104374188
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] (~{Z})-heptadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CCCCCCC
Canonical_SMILES	CCCCCCC/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/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h8-9,19,21-27,29-33H,2-7,10-18H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h8-9,19,21-27,29-33H,2-7,10-18H2,1H3,(H,34,35)/b9-8-/t19-,21-,22-,23+,24+,25-,26-/m1/s1
AuxInfo	1/1/N:10,14,18,22,19,15,11,1,2,12,16,20,23,21,17,13,24,25,26,3,4,5,6,7,8,9,34,27,29,30,31,32,33,28,35,36,38,37,39/E:(22,23)(24,25)(30,31)(32,33)(34,35)/F:10,14,18,22,19,15,11,1,2,12,16,20,23,21,17,13,24,25,26,3,4,5,6,7,8,9,34,27,29,30,31,32,33,35,28,36,38,37,39/E:(22,23)(24,25)(30,31)(32,33)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s21;;;s24s25;d3;;s4;s5;s6;s7;s8;s26;;s3s24;s9;s25;d28s35s37s38;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;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;s29;s30;s31;s32;s33;s34;s35;/rC:8.9351,13.1336,0;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;14.2885,17.6437,0;9.6999,13.7779,0;7.23,12.8295,0;2.6413,8.9638,0;13.5238,16.9994,0;10.4647,14.4222,0;6.4652,12.1852,0;3.4061,9.6081,0;12.759,16.3551,0;11.2294,15.0665,0;5.7004,11.5409,0;4.1708,10.2524,0;11.9942,15.7108,0;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;9.0229,12.6414,0;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;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9658,0;9.3777,14.1603,0;10.022,13.3956,0;7.5521,12.4471,0;6.9078,13.2119,0;2.3191,9.3462,0;2.9634,8.5814,0;13.8459,16.617,0;13.2016,17.3818,0;10.1425,14.8046,0;10.7868,14.0398,0;6.7873,11.8028,0;6.143,12.5676,0;3.0839,9.9904,0;3.7282,9.2257,0;13.0811,15.9727,0;12.4368,16.7375,0;10.9073,15.4489,0;11.5516,14.6841,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;12.3164,15.3284,0;11.6721,16.0932,0;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	ChEBI185692_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185692_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185692_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185692_s0.sdf