CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184878_s0 (99568)

Formula C₃₃H₆₁O₁₇P

MW 760.81

InChIKey DFYCEIOIGPPZRH-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 51

Number_Rings 2

Number_Bonds 113

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 12

ONatoms 17

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 0.91

logP 0.0725

PSA 292.4

MR 181.95

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -865.57392

PM7_Total_Energy_ev -10076.57198

PM7_Electronic_Energy_ev -128727.33954

PM7_Dipole_Debye 2.21435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 609.95

PM7_COSMO_Volue_cubic_ang 946.66

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -5.2445

PM7_Electronigativity_ev 5.2445

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 3.1926616656993616

OPENEYE_Name [(2~{R})-2-hydroxy-3-[hydroxy-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O

Canonical_SMILES CCCCCCCC/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[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O

InChI 1/C33H61O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(36)46-19-21(35)20-47-51(44,45)50-32-29(42)27(40)26(39)28(41)31(32)49-33-30(43)25(38)24(37)22(18-34)48-33/h9-10,21-22,24-35,37-43H,2-8,11-20H2,1H3,(H,44,45)/f/h44H

InChI_3D 1S/C33H61O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(36)46-19-21(35)20-47-51(44,45)50-32-29(42)27(40)26(39)28(41)31(32)49-33-30(43)25(38)24(37)22(18-34)48-33/h9-10,21-22,24-35,37-43H,2-8,11-20H2,1H3,(H,44,45)/b10-9-/t21-,22+,24-,25+,26-,27+,28+,29+,30-,31-,32-,33-/m1/s1

AuxInfo 1/1/N:15,20,24,28,30,26,22,17,2,1,16,21,25,29,27,23,18,19,31,32,33,13,3,11,8,4,5,6,7,12,9,10,14,44,45,34,42,41,37,38,39,40,43,35,46,47,50,36,48,49,51/E:(44,45)/F:15,20,24,28,30,26,22,17,2,1,16,21,25,29,27,23,18,19,31,32,33,13,3,11,8,4,5,6,7,12,9,10,14,44,45,34,42,41,37,38,39,40,43,46,35,47,50,36,48,49,51/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;;s6;s7s9;s8;s8;s11;s12;;s1;s2;s3;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25s27;s26s28;;;s31s32;d3;;s13s14;s4;s5;s6;s7;s8;s11;s12;s19;s33;;s3s31;s9s14;s10;s32;d35s46s49s50;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;/rC:14.2241,10.8326,0;14.0485,11.817,0;8.1058,5.6782,0;2.6857,5.5858,0;3.5532,5.0883,0;1.8182,5.0883,0;3.5532,4.0831,0;;1.8182,4.0831,0;2.6857,3.5754,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;20.1667,16.9714,0;13.4593,10.1883,0;14.8132,12.4613,0;8.8706,6.3225,0;-1.4725,3.1448,0;19.4019,16.3271,0;12.6945,9.544,0;15.578,13.1056,0;9.6354,6.9668,0;18.6371,15.6828,0;11.9297,8.8997,0;16.3428,13.7499,0;10.4002,7.6111,0;17.8724,15.0385,0;11.1649,8.2554,0;17.1076,14.3942,0;7.5166,4.0495,0;5.9871,2.7609,0;6.7519,3.4052,0;7.1655,6.0184,0;3.6927,.828,0;0,2.0104,0;1.5621,6.9275,0;4.1486,6.734,0;.0945,4.7861,0;5.276,4.3904,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.3961,2.6404,0;5.1018,.7075,0;8.2814,4.6938,0;1.2132,2.441,0;3.8132,2.2371,0;5.2223,2.1166,0;4.4575,1.4723,0;14.6942,10.6625,0;13.5783,11.9871,0;3.0067,5.9692,0;4.0457,5.002,0;1.6481,5.5585,0;3.7261,3.614,0;-.321,-.3833,0;1.326,4.1709,0;2.3636,3.193,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;20.4888,16.589,0;19.8445,17.3538,0;20.5491,17.2935,0;13.1371,10.5707,0;13.7814,9.8059,0;15.1354,12.0789,0;14.4911,12.8437,0;8.5485,6.7049,0;9.1928,5.9401,0;-1.9417,2.9719,0;-1.0033,3.3177,0;19.0798,16.7095,0;19.7241,15.9447,0;12.3723,9.9264,0;13.0166,9.1616,0;15.9002,12.7232,0;15.2559,13.488,0;9.3132,7.3492,0;9.9575,6.5844,0;18.315,16.0652,0;18.9593,15.3004,0;11.6076,9.2821,0;12.2519,8.5173,0;16.6649,13.3675,0;16.0207,14.1323,0;10.078,7.9935,0;10.7223,7.2287,0;17.5502,15.4209,0;18.1945,14.6561,0;10.8428,8.6378,0;11.4871,7.873,0;17.4297,14.0118,0;16.7854,14.7766,0;7.1945,4.4319,0;7.8388,3.6671,0;5.6649,3.1433,0;6.3092,2.3785,0;6.4297,3.7876,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1694,0;5.4461,4.8606,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.8884,2.7282,0;4.9317,.2373,0;

Duplicates ChEBI184878_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184878_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184878_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184878_s0.sdf

Formula	C₃₃H₆₁O₁₇P
MW	760.81
InChIKey	DFYCEIOIGPPZRH-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	51
Number_Rings	2
Number_Bonds	113
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	12
ONatoms	17
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	0.91
logP	0.0725
PSA	292.4
MR	181.95
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-865.57392
PM7_Total_Energy_ev	-10076.57198
PM7_Electronic_Energy_ev	-128727.33954
PM7_Dipole_Debye	2.21435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	609.95
PM7_COSMO_Volue_cubic_ang	946.66
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-5.2445
PM7_Electronigativity_ev	5.2445
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	3.1926616656993616
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	CCCCCCCC/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[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O
InChI	1/C33H61O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(36)46-19-21(35)20-47-51(44,45)50-32-29(42)27(40)26(39)28(41)31(32)49-33-30(43)25(38)24(37)22(18-34)48-33/h9-10,21-22,24-35,37-43H,2-8,11-20H2,1H3,(H,44,45)/f/h44H
InChI_3D	1S/C33H61O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(36)46-19-21(35)20-47-51(44,45)50-32-29(42)27(40)26(39)28(41)31(32)49-33-30(43)25(38)24(37)22(18-34)48-33/h9-10,21-22,24-35,37-43H,2-8,11-20H2,1H3,(H,44,45)/b10-9-/t21-,22+,24-,25+,26-,27+,28+,29+,30-,31-,32-,33-/m1/s1
AuxInfo	1/1/N:15,20,24,28,30,26,22,17,2,1,16,21,25,29,27,23,18,19,31,32,33,13,3,11,8,4,5,6,7,12,9,10,14,44,45,34,42,41,37,38,39,40,43,35,46,47,50,36,48,49,51/E:(44,45)/F:15,20,24,28,30,26,22,17,2,1,16,21,25,29,27,23,18,19,31,32,33,13,3,11,8,4,5,6,7,12,9,10,14,44,45,34,42,41,37,38,39,40,43,46,35,47,50,36,48,49,51/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;;s6;s7s9;s8;s8;s11;s12;;s1;s2;s3;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25s27;s26s28;;;s31s32;d3;;s13s14;s4;s5;s6;s7;s8;s11;s12;s19;s33;;s3s31;s9s14;s10;s32;d35s46s49s50;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;/rC:14.2241,10.8326,0;14.0485,11.817,0;8.1058,5.6782,0;2.6857,5.5858,0;3.5532,5.0883,0;1.8182,5.0883,0;3.5532,4.0831,0;;1.8182,4.0831,0;2.6857,3.5754,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;20.1667,16.9714,0;13.4593,10.1883,0;14.8132,12.4613,0;8.8706,6.3225,0;-1.4725,3.1448,0;19.4019,16.3271,0;12.6945,9.544,0;15.578,13.1056,0;9.6354,6.9668,0;18.6371,15.6828,0;11.9297,8.8997,0;16.3428,13.7499,0;10.4002,7.6111,0;17.8724,15.0385,0;11.1649,8.2554,0;17.1076,14.3942,0;7.5166,4.0495,0;5.9871,2.7609,0;6.7519,3.4052,0;7.1655,6.0184,0;3.6927,.828,0;0,2.0104,0;1.5621,6.9275,0;4.1486,6.734,0;.0945,4.7861,0;5.276,4.3904,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.3961,2.6404,0;5.1018,.7075,0;8.2814,4.6938,0;1.2132,2.441,0;3.8132,2.2371,0;5.2223,2.1166,0;4.4575,1.4723,0;14.6942,10.6625,0;13.5783,11.9871,0;3.0067,5.9692,0;4.0457,5.002,0;1.6481,5.5585,0;3.7261,3.614,0;-.321,-.3833,0;1.326,4.1709,0;2.3636,3.193,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;20.4888,16.589,0;19.8445,17.3538,0;20.5491,17.2935,0;13.1371,10.5707,0;13.7814,9.8059,0;15.1354,12.0789,0;14.4911,12.8437,0;8.5485,6.7049,0;9.1928,5.9401,0;-1.9417,2.9719,0;-1.0033,3.3177,0;19.0798,16.7095,0;19.7241,15.9447,0;12.3723,9.9264,0;13.0166,9.1616,0;15.9002,12.7232,0;15.2559,13.488,0;9.3132,7.3492,0;9.9575,6.5844,0;18.315,16.0652,0;18.9593,15.3004,0;11.6076,9.2821,0;12.2519,8.5173,0;16.6649,13.3675,0;16.0207,14.1323,0;10.078,7.9935,0;10.7223,7.2287,0;17.5502,15.4209,0;18.1945,14.6561,0;10.8428,8.6378,0;11.4871,7.873,0;17.4297,14.0118,0;16.7854,14.7766,0;7.1945,4.4319,0;7.8388,3.6671,0;5.6649,3.1433,0;6.3092,2.3785,0;6.4297,3.7876,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1694,0;5.4461,4.8606,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.8884,2.7282,0;4.9317,.2373,0;
Duplicates	ChEBI184878_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184878_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184878_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184878_s0.sdf