CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192450_s0 (106055)

Formula C₂₅H₄₉O₁₂P

MW 572.63

InChIKey NUDRHGDMWNFXMD-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 29

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 2.38

logP 1.6921

PSA 213.25

MR 140.426

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -664.33185

PM7_Total_Energy_ev -7456.3538

PM7_Electronic_Energy_ev -78147.78785

PM7_Dipole_Debye 3.67074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.009

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 506.42

PM7_COSMO_Volue_cubic_ang 707.91

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 10.009

PM7_Energy_Gap_ev 9.57

PM7_Global_Hardness_ev 4.785

PM7_Global_Softness_ev 0.2089864158829676

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -1.19625

PM7_Electrophilicity_ev 2.851638035527691

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OC(CO)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[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)CO

InChI 1/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20-,21-,22+,23+,24+,25-/m0/s1

AuxInfo 1/1/N:8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,23,24,25,1,2,3,4,5,6,7,33,26,28,29,30,31,32,27,34,37,35,36,38/E:(21,22)(23,24)(29,30)(31,32)(33,34)/F:8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,23,24,25,1,2,3,4,5,6,7,33,26,28,29,30,31,32,34,27,37,35,36,38/E:(21,22)(23,24)(29,30)(31,32)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;s23s24;d1;;s2;s3;s4;s5;s6;s23;;s1s25;s7;s24;d27s34s36s37;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;s28;s29;s30;s31;s32;s33;s34;/rC:2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.2536,-5.9856,0;3.2788,4.1189,0;6.0183,-5.3413,0;3.9231,3.3541,0;6.7831,-4.697,0;4.5674,2.5893,0;7.5479,-4.0527,0;5.2117,1.8245,0;8.3127,-3.4084,0;5.856,1.0598,0;9.0774,-2.7641,0;6.5003,.295,0;8.4331,-1.9994,0;7.1446,-.4698,0;7.7889,-1.2346,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;2.5353,6.7614,0;-1.9329,4.3047,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-.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;4.9314,-5.6032,0;5.5757,-6.368,0;4.8712,-6.3078,0;2.8964,3.7967,0;3.6612,4.441,0;6.3405,-5.7237,0;5.6962,-4.9589,0;3.5407,3.0319,0;4.3055,3.6762,0;7.1053,-5.0794,0;6.461,-4.3146,0;4.185,2.2672,0;4.9498,2.9115,0;7.87,-4.4351,0;7.2257,-3.6703,0;4.8293,1.5024,0;5.5941,2.1467,0;8.6348,-3.7908,0;7.9905,-3.026,0;5.4736,.7376,0;6.2384,1.3819,0;9.4598,-2.442,0;9.3996,-3.1465,0;6.1179,-.0272,0;6.8827,.6171,0;8.8155,-1.6772,0;8.0508,-2.3215,0;6.7622,-.792,0;7.527,-.1477,0;8.1712,-.9124,0;7.4065,-1.5567,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;2.4475,7.2537,0;-2.4251,4.2169,0;

Duplicates ChEBI192450_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192450_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192450_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192450_s0.sdf

Formula	C₂₅H₄₉O₁₂P
MW	572.63
InChIKey	NUDRHGDMWNFXMD-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	29
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	2.38
logP	1.6921
PSA	213.25
MR	140.426
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-664.33185
PM7_Total_Energy_ev	-7456.3538
PM7_Electronic_Energy_ev	-78147.78785
PM7_Dipole_Debye	3.67074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.009
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	506.42
PM7_COSMO_Volue_cubic_ang	707.91
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	10.009
PM7_Energy_Gap_ev	9.57
PM7_Global_Hardness_ev	4.785
PM7_Global_Softness_ev	0.2089864158829676
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-1.19625
PM7_Electrophilicity_ev	2.851638035527691
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OC(CO)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[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)CO
InChI	1/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20-,21-,22+,23+,24+,25-/m0/s1
AuxInfo	1/1/N:8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,23,24,25,1,2,3,4,5,6,7,33,26,28,29,30,31,32,27,34,37,35,36,38/E:(21,22)(23,24)(29,30)(31,32)(33,34)/F:8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,23,24,25,1,2,3,4,5,6,7,33,26,28,29,30,31,32,34,27,37,35,36,38/E:(21,22)(23,24)(29,30)(31,32)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;s23s24;d1;;s2;s3;s4;s5;s6;s23;;s1s25;s7;s24;d27s34s36s37;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;s28;s29;s30;s31;s32;s33;s34;/rC:2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.2536,-5.9856,0;3.2788,4.1189,0;6.0183,-5.3413,0;3.9231,3.3541,0;6.7831,-4.697,0;4.5674,2.5893,0;7.5479,-4.0527,0;5.2117,1.8245,0;8.3127,-3.4084,0;5.856,1.0598,0;9.0774,-2.7641,0;6.5003,.295,0;8.4331,-1.9994,0;7.1446,-.4698,0;7.7889,-1.2346,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;2.5353,6.7614,0;-1.9329,4.3047,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-.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;4.9314,-5.6032,0;5.5757,-6.368,0;4.8712,-6.3078,0;2.8964,3.7967,0;3.6612,4.441,0;6.3405,-5.7237,0;5.6962,-4.9589,0;3.5407,3.0319,0;4.3055,3.6762,0;7.1053,-5.0794,0;6.461,-4.3146,0;4.185,2.2672,0;4.9498,2.9115,0;7.87,-4.4351,0;7.2257,-3.6703,0;4.8293,1.5024,0;5.5941,2.1467,0;8.6348,-3.7908,0;7.9905,-3.026,0;5.4736,.7376,0;6.2384,1.3819,0;9.4598,-2.442,0;9.3996,-3.1465,0;6.1179,-.0272,0;6.8827,.6171,0;8.8155,-1.6772,0;8.0508,-2.3215,0;6.7622,-.792,0;7.527,-.1477,0;8.1712,-.9124,0;7.4065,-1.5567,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;2.4475,7.2537,0;-2.4251,4.2169,0;
Duplicates	ChEBI192450_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192450_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192450_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192450_s0.sdf