CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185591_s0 (100208)

Formula C₂₉H₅₇O₁₂P

MW 628.74

InChIKey PEXRQSSMRCDBAO-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 99

Rotat_Bonds 33

Unbranched_Chain 19

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 4.36

logP 3.2525

PSA 213.25

MR 159.654

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -682.85014

PM7_Total_Energy_ev -8056.0522

PM7_Electronic_Energy_ev -86352.87353

PM7_Dipole_Debye 5.86141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 612.45

PM7_COSMO_Volue_cubic_ang 801.1

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 3.0475376660134987

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] icosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=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/C29H57O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h22,24-30,32-36H,2-21H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C29H57O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h22,24-30,32-36H,2-21H2,1H3,(H,37,38)/t22-,24-,25-,26+,27+,28-,29-/m1/s1

AuxInfo 1/1/N:8,10,12,14,16,18,20,22,24,26,25,23,21,19,17,15,13,11,9,27,28,29,1,2,3,4,5,6,7,37,30,32,33,34,35,36,31,38,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)(37,38)/F:8,10,12,14,16,18,20,22,24,26,25,23,21,19,17,15,13,11,9,27,28,29,1,2,3,4,5,6,7,37,30,32,33,34,35,36,38,31,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;;;s27s28;d1;;s2;s3;s4;s5;s6;s29;;s1s27;s7;s28;d31s38s40s41;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;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;s26;s27;s27;s28;s28;s29;s32;s33;s34;s35;s36;s37;s38;/rC:1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16.4073,20.561,0;2.6413,8.9638,0;15.6425,19.9167,0;3.4061,9.6081,0;14.8777,19.2725,0;4.1708,10.2524,0;14.113,18.6282,0;4.9356,10.8966,0;13.3482,17.9839,0;5.7004,11.5409,0;12.5834,17.3396,0;6.4652,12.1852,0;11.8186,16.6953,0;7.23,12.8295,0;11.0538,16.051,0;7.9947,13.4738,0;10.2891,15.4067,0;8.7595,14.1181,0;9.5243,14.7624,0;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;-.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;16.0852,20.9434,0;16.7294,20.1786,0;16.7897,20.8832,0;2.3191,9.3462,0;2.9634,8.5814,0;15.9647,19.5344,0;15.3204,20.2991,0;3.0839,9.9904,0;3.7282,9.2257,0;15.1999,18.8901,0;14.5556,19.6548,0;3.8487,10.6347,0;4.493,9.87,0;14.4351,18.2458,0;13.7908,19.0105,0;4.6135,11.279,0;5.2578,10.5143,0;13.6703,17.6015,0;13.026,18.3663,0;5.3782,11.9233,0;6.0225,11.1585,0;12.9056,16.9572,0;12.2613,17.722,0;6.143,12.5676,0;6.7873,11.8028,0;12.1408,16.3129,0;11.4965,17.0777,0;6.9078,13.2119,0;7.5521,12.4471,0;11.376,15.6686,0;10.7317,16.4334,0;7.6726,13.8562,0;8.3169,13.0914,0;10.6112,15.0243,0;9.9669,15.7891,0;8.4374,14.5005,0;9.0817,13.7357,0;9.8464,14.38,0;9.2021,15.1448,0;.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 ChEBI185591_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185591_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185591_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185591_s0.sdf

Formula	C₂₉H₅₇O₁₂P
MW	628.74
InChIKey	PEXRQSSMRCDBAO-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	99
Rotat_Bonds	33
Unbranched_Chain	19
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	4.36
logP	3.2525
PSA	213.25
MR	159.654
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-682.85014
PM7_Total_Energy_ev	-8056.0522
PM7_Electronic_Energy_ev	-86352.87353
PM7_Dipole_Debye	5.86141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	612.45
PM7_COSMO_Volue_cubic_ang	801.1
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	3.0475376660134987
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] icosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=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/C29H57O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h22,24-30,32-36H,2-21H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C29H57O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h22,24-30,32-36H,2-21H2,1H3,(H,37,38)/t22-,24-,25-,26+,27+,28-,29-/m1/s1
AuxInfo	1/1/N:8,10,12,14,16,18,20,22,24,26,25,23,21,19,17,15,13,11,9,27,28,29,1,2,3,4,5,6,7,37,30,32,33,34,35,36,31,38,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)(37,38)/F:8,10,12,14,16,18,20,22,24,26,25,23,21,19,17,15,13,11,9,27,28,29,1,2,3,4,5,6,7,37,30,32,33,34,35,36,38,31,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;;;s27s28;d1;;s2;s3;s4;s5;s6;s29;;s1s27;s7;s28;d31s38s40s41;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;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;s26;s27;s27;s28;s28;s29;s32;s33;s34;s35;s36;s37;s38;/rC:1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16.4073,20.561,0;2.6413,8.9638,0;15.6425,19.9167,0;3.4061,9.6081,0;14.8777,19.2725,0;4.1708,10.2524,0;14.113,18.6282,0;4.9356,10.8966,0;13.3482,17.9839,0;5.7004,11.5409,0;12.5834,17.3396,0;6.4652,12.1852,0;11.8186,16.6953,0;7.23,12.8295,0;11.0538,16.051,0;7.9947,13.4738,0;10.2891,15.4067,0;8.7595,14.1181,0;9.5243,14.7624,0;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;-.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;16.0852,20.9434,0;16.7294,20.1786,0;16.7897,20.8832,0;2.3191,9.3462,0;2.9634,8.5814,0;15.9647,19.5344,0;15.3204,20.2991,0;3.0839,9.9904,0;3.7282,9.2257,0;15.1999,18.8901,0;14.5556,19.6548,0;3.8487,10.6347,0;4.493,9.87,0;14.4351,18.2458,0;13.7908,19.0105,0;4.6135,11.279,0;5.2578,10.5143,0;13.6703,17.6015,0;13.026,18.3663,0;5.3782,11.9233,0;6.0225,11.1585,0;12.9056,16.9572,0;12.2613,17.722,0;6.143,12.5676,0;6.7873,11.8028,0;12.1408,16.3129,0;11.4965,17.0777,0;6.9078,13.2119,0;7.5521,12.4471,0;11.376,15.6686,0;10.7317,16.4334,0;7.6726,13.8562,0;8.3169,13.0914,0;10.6112,15.0243,0;9.9669,15.7891,0;8.4374,14.5005,0;9.0817,13.7357,0;9.8464,14.38,0;9.2021,15.1448,0;.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	ChEBI185591_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185591_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185591_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185591_s0.sdf