CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180144_s0 (96065)

Formula C₂₅H₄₇O₁₂P

MW 570.61

InChIKey VPFGUPHJCAHVJV-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 85

Rotat_Bonds 28

Unbranched_Chain 15

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 1.32

logP 1.4681

PSA 213.25

MR 139.952

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -646.51287

PM7_Total_Energy_ev -7428.68522

PM7_Electronic_Energy_ev -78738.24323

PM7_Dipole_Debye 4.93973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 508.18

PM7_COSMO_Volue_cubic_ang 709.93

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 2.904571746384872

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})-hexadec-9-enoate

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

Canonical_SMILES CCCCCC/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/C25H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h7-8,18,20-26,28-32H,2-6,9-17H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C25H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h7-8,18,20-26,28-32H,2-6,9-17H2,1H3,(H,33,34)/b8-7-/t18-,20-,21-,22+,23+,24-,25-/m1/s1

AuxInfo 1/1/N:10,14,18,19,15,11,1,2,12,16,20,22,21,17,13,23,24,25,3,4,5,6,7,8,9,33,26,28,29,30,31,32,27,34,35,37,36,38/E:(21,22)(23,24)(29,30)(31,32)(33,34)/F:10,14,18,19,15,11,1,2,12,16,20,22,21,17,13,23,24,25,3,4,5,6,7,8,9,33,26,28,29,30,31,32,34,27,35,37,36,38/E:(21,22)(23,24)(29,30)(31,32)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15s18;s16;s17;s20s21;;;s23s24;d3;;s4;s5;s6;s7;s8;s25;;s3s23;s9;s24;d27s34s36s37;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;s28;s29;s30;s31;s32;s33;s34;/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;13.5238,16.9994,0;9.6999,13.7779,0;7.23,12.8295,0;2.6413,8.9638,0;12.759,16.3551,0;10.4647,14.4222,0;6.4652,12.1852,0;3.4061,9.6081,0;11.9942,15.7108,0;11.2294,15.0665,0;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;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;13.2016,17.3818,0;13.8459,16.617,0;13.9062,17.3216,0;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;13.0811,15.9727,0;12.4368,16.7375,0;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;12.3164,15.3284,0;11.6721,16.0932,0;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;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 ChEBI180144_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180144_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180144_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180144_s0.sdf

Formula	C₂₅H₄₇O₁₂P
MW	570.61
InChIKey	VPFGUPHJCAHVJV-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	85
Rotat_Bonds	28
Unbranched_Chain	15
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	1.32
logP	1.4681
PSA	213.25
MR	139.952
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-646.51287
PM7_Total_Energy_ev	-7428.68522
PM7_Electronic_Energy_ev	-78738.24323
PM7_Dipole_Debye	4.93973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	508.18
PM7_COSMO_Volue_cubic_ang	709.93
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	2.904571746384872
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})-hexadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CCCCCC
Canonical_SMILES	CCCCCC/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/C25H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h7-8,18,20-26,28-32H,2-6,9-17H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C25H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h7-8,18,20-26,28-32H,2-6,9-17H2,1H3,(H,33,34)/b8-7-/t18-,20-,21-,22+,23+,24-,25-/m1/s1
AuxInfo	1/1/N:10,14,18,19,15,11,1,2,12,16,20,22,21,17,13,23,24,25,3,4,5,6,7,8,9,33,26,28,29,30,31,32,27,34,35,37,36,38/E:(21,22)(23,24)(29,30)(31,32)(33,34)/F:10,14,18,19,15,11,1,2,12,16,20,22,21,17,13,23,24,25,3,4,5,6,7,8,9,33,26,28,29,30,31,32,34,27,35,37,36,38/E:(21,22)(23,24)(29,30)(31,32)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15s18;s16;s17;s20s21;;;s23s24;d3;;s4;s5;s6;s7;s8;s25;;s3s23;s9;s24;d27s34s36s37;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;s28;s29;s30;s31;s32;s33;s34;/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;13.5238,16.9994,0;9.6999,13.7779,0;7.23,12.8295,0;2.6413,8.9638,0;12.759,16.3551,0;10.4647,14.4222,0;6.4652,12.1852,0;3.4061,9.6081,0;11.9942,15.7108,0;11.2294,15.0665,0;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;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;13.2016,17.3818,0;13.8459,16.617,0;13.9062,17.3216,0;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;13.0811,15.9727,0;12.4368,16.7375,0;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;12.3164,15.3284,0;11.6721,16.0932,0;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;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	ChEBI180144_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180144_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180144_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180144_s0.sdf