CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186499_s0 (101023)

Formula C₂₁H₄₁O₁₂P

MW 516.52

InChIKey XRLCEWWZNPSDGB-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 25

Unbranched_Chain 11

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 0.4

logP 0.1317

PSA 213.25

MR 121.198

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -642.41537

PM7_Total_Energy_ev -6856.46474

PM7_Electronic_Energy_ev -65369.86407

PM7_Dipole_Debye 7.10501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 482.28

PM7_COSMO_Volue_cubic_ang 651.29

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 9.205

PM7_Global_Hardness_ev 4.6025

PM7_Global_Softness_ev 0.21727322107550245

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.150625

PM7_Electrophilicity_ev 3.0200169744703964

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] dodecanoate

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

Canonical_SMILES CCCCCCCCCCCC(=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/C21H41O12P/c1-2-3-4-5-6-7-8-9-10-11-15(23)31-12-14(22)13-32-34(29,30)33-21-19(27)17(25)16(24)18(26)20(21)28/h14,16-22,24-28H,2-13H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C21H41O12P/c1-2-3-4-5-6-7-8-9-10-11-15(23)31-12-14(22)13-32-34(29,30)33-21-19(27)17(25)16(24)18(26)20(21)28/h14,16-22,24-28H,2-13H2,1H3,(H,29,30)/t14-,16-,17-,18+,19+,20-,21-/m1/s1

AuxInfo 1/1/N:8,10,12,14,16,18,17,15,13,11,9,19,20,21,1,2,3,4,5,6,7,29,22,24,25,26,27,28,23,30,31,33,32,34/E:(17,18)(19,20)(25,26)(27,28)(29,30)/F:8,10,12,14,16,18,17,15,13,11,9,19,20,21,1,2,3,4,5,6,7,29,22,24,25,26,27,28,30,23,31,33,32,34/E:(17,18)(19,20)(25,26)(27,28)/rA:75cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;;s19s20;d1;;s2;s3;s4;s5;s6;s21;;s1s19;s7;s20;d23s30s32s33;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;s24;s25;s26;s27;s28;s29;s30;/rC:1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.2661,1.557,0;2.6413,8.9638,0;7.0308,2.2012,0;3.2856,8.199,0;7.7956,2.8455,0;3.9299,7.4342,0;7.1513,3.6103,0;4.5742,6.6694,0;6.507,4.3751,0;5.2185,5.9047,0;5.8627,5.1399,0;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;6.5882,1.1746,0;5.9439,1.9393,0;5.8837,1.2348,0;2.3191,9.3462,0;3.0237,9.2859,0;6.7087,2.5836,0;7.353,1.8189,0;3.668,8.5211,0;2.9032,7.8768,0;8.178,3.1677,0;8.1178,2.4631,0;4.3123,7.7564,0;3.5475,7.1121,0;6.7689,3.2882,0;7.5337,3.9325,0;4.9565,6.9916,0;4.1918,6.3473,0;6.1247,4.0529,0;6.8894,4.6972,0;5.6008,6.2268,0;4.8361,5.5825,0;5.4804,4.8177,0;6.2451,5.462,0;.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 ChEBI186499_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186499_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186499_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186499_s0.sdf

Formula	C₂₁H₄₁O₁₂P
MW	516.52
InChIKey	XRLCEWWZNPSDGB-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	25
Unbranched_Chain	11
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	0.4
logP	0.1317
PSA	213.25
MR	121.198
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-642.41537
PM7_Total_Energy_ev	-6856.46474
PM7_Electronic_Energy_ev	-65369.86407
PM7_Dipole_Debye	7.10501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	482.28
PM7_COSMO_Volue_cubic_ang	651.29
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	9.205
PM7_Global_Hardness_ev	4.6025
PM7_Global_Softness_ev	0.21727322107550245
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.150625
PM7_Electrophilicity_ev	3.0200169744703964
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] dodecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCC(=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/C21H41O12P/c1-2-3-4-5-6-7-8-9-10-11-15(23)31-12-14(22)13-32-34(29,30)33-21-19(27)17(25)16(24)18(26)20(21)28/h14,16-22,24-28H,2-13H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C21H41O12P/c1-2-3-4-5-6-7-8-9-10-11-15(23)31-12-14(22)13-32-34(29,30)33-21-19(27)17(25)16(24)18(26)20(21)28/h14,16-22,24-28H,2-13H2,1H3,(H,29,30)/t14-,16-,17-,18+,19+,20-,21-/m1/s1
AuxInfo	1/1/N:8,10,12,14,16,18,17,15,13,11,9,19,20,21,1,2,3,4,5,6,7,29,22,24,25,26,27,28,23,30,31,33,32,34/E:(17,18)(19,20)(25,26)(27,28)(29,30)/F:8,10,12,14,16,18,17,15,13,11,9,19,20,21,1,2,3,4,5,6,7,29,22,24,25,26,27,28,30,23,31,33,32,34/E:(17,18)(19,20)(25,26)(27,28)/rA:75cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;;s19s20;d1;;s2;s3;s4;s5;s6;s21;;s1s19;s7;s20;d23s30s32s33;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;s24;s25;s26;s27;s28;s29;s30;/rC:1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.2661,1.557,0;2.6413,8.9638,0;7.0308,2.2012,0;3.2856,8.199,0;7.7956,2.8455,0;3.9299,7.4342,0;7.1513,3.6103,0;4.5742,6.6694,0;6.507,4.3751,0;5.2185,5.9047,0;5.8627,5.1399,0;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;6.5882,1.1746,0;5.9439,1.9393,0;5.8837,1.2348,0;2.3191,9.3462,0;3.0237,9.2859,0;6.7087,2.5836,0;7.353,1.8189,0;3.668,8.5211,0;2.9032,7.8768,0;8.178,3.1677,0;8.1178,2.4631,0;4.3123,7.7564,0;3.5475,7.1121,0;6.7689,3.2882,0;7.5337,3.9325,0;4.9565,6.9916,0;4.1918,6.3473,0;6.1247,4.0529,0;6.8894,4.6972,0;5.6008,6.2268,0;4.8361,5.5825,0;5.4804,4.8177,0;6.2451,5.462,0;.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	ChEBI186499_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186499_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186499_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186499_s0.sdf