CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187159_s0 (101600)

Formula C₃₀H₅₅O₁₃P

MW 654.73

InChIKey WJBLMUBKBULJSW-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 99

Rotat_Bonds 32

Unbranched_Chain 15

Chiral_Centers 7

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.79

logP 3.4973

PSA 216.16

MR 163.623

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -711.05083

PM7_Total_Energy_ev -8447.07979

PM7_Electronic_Energy_ev -98131.23863

PM7_Dipole_Debye 1.41879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 563.26

PM7_COSMO_Volue_cubic_ang 845.3

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -5.361

PM7_Electronigativity_ev 5.361

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 3.075146693772737

OPENEYE_Name [(2~{R})-3-[hydroxy-[(1~{S},2~{S},3~{R},4~{S},5~{R},6~{S})-2,3,4,5-tetrahydroxy-6-methyl-cyclohexoxy]phosphoryl]oxy-2-(4-oxobutanoyloxy)propyl] hexadecanoate

SMILES C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC=O)CO[P@@](=O)(O[C@H]1[C@@H](C)[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)O

InChI 1/C30H55O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24(32)40-20-23(42-25(33)18-16-19-31)21-41-44(38,39)43-30-22(2)26(34)27(35)28(36)29(30)37/h19,22-23,26-30,34-37H,3-18,20-21H2,1-2H3,(H,38,39)/f/h38H

InChI_3D 1S/C30H55O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24(32)40-20-23(42-25(33)18-16-19-31)21-41-44(38,39)43-30-22(2)26(34)27(35)28(36)29(30)37/h19,22-23,26-30,34-37H,3-18,20-21H2,1-2H3,(H,38,39)/t22-,23+,26+,27-,28+,29-,30-/m0/s1

AuxInfo 1/1/N:11,10,15,17,19,21,23,25,27,26,24,22,20,18,16,12,13,14,1,28,29,4,30,2,3,5,7,9,8,6,31,32,33,35,36,38,37,34,39,40,43,41,42,44/E:(38,39)/F:11,10,15,17,19,21,23,25,27,26,24,22,20,18,16,12,13,14,1,28,29,4,30,2,3,5,7,9,8,6,31,32,33,35,36,38,37,39,34,40,43,41,42,44/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;;s1;s2;s3s12;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;;s28s29;d1;d2;d3;;s5;s7;s8;s9;;s2s28;s3s30;s6;s29;d34s39s42s43;s1;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;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;s29;s30;s35;s36;s37;s38;s39;/rC:-.1886,-3.6127,0;5.379,-4.2954,0;2.7664,-3.0946,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;16.879,5.3353,0;.7964,-3.44,0;6.1457,-3.6533,0;1.7814,-3.2673,0;16.1123,4.6933,0;6.9124,-3.0113,0;15.3457,4.0512,0;7.679,-2.3693,0;14.579,3.4092,0;8.4457,-1.7272,0;13.8123,2.7671,0;9.2123,-1.0852,0;13.0457,2.1251,0;9.979,-.4431,0;12.279,1.483,0;10.7457,.1989,0;11.5123,.841,0;4.267,-2.9675,0;3.9216,-.9975,0;4.0943,-1.9825,0;-.8306,-2.846,0;5.5517,-5.2804,0;3.4084,-3.8612,0;3.4035,1.9574,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;4.5612,1.1451,0;4.4397,-3.9525,0;3.1093,-2.1552,0;2.5912,.7997,0;3.7489,-.0126,0;3.5762,.9724,0;-.36,-4.0823,0;-.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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;17.2,4.952,0;16.558,5.7186,0;17.2623,5.6563,0;.7101,-2.9475,0;.8828,-3.9324,0;6.4667,-4.0367,0;5.8247,-3.27,0;1.8677,-3.7598,0;1.695,-2.7748,0;15.7913,5.0766,0;16.4334,4.3099,0;7.2334,-3.3946,0;6.5913,-2.628,0;15.0247,4.4345,0;15.6667,3.6679,0;8,-2.7526,0;7.358,-1.9859,0;14.258,3.7925,0;14.9,3.0258,0;8.7667,-2.1105,0;8.1247,-1.3439,0;13.4913,3.1505,0;14.1334,2.3838,0;9.5334,-1.4685,0;8.8913,-.7018,0;12.7247,2.5084,0;13.3667,1.7417,0;10.3,-.8264,0;9.658,-.0598,0;11.958,1.8664,0;12.6,1.0997,0;11.0667,-.1844,0;10.4247,.5823,0;11.1913,1.2243,0;11.8334,.4577,0;4.7595,-2.8811,0;3.7745,-3.0538,0;3.4291,-1.0839,0;4.4141,-.9112,0;4.5868,-1.8962,0;-1.9551,-1.2359,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;4.7326,1.6148,0;

Duplicates ChEBI187159_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187159_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187159_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187159_s0.sdf

Formula	C₃₀H₅₅O₁₃P
MW	654.73
InChIKey	WJBLMUBKBULJSW-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	99
Rotat_Bonds	32
Unbranched_Chain	15
Chiral_Centers	7
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.79
logP	3.4973
PSA	216.16
MR	163.623
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-711.05083
PM7_Total_Energy_ev	-8447.07979
PM7_Electronic_Energy_ev	-98131.23863
PM7_Dipole_Debye	1.41879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	563.26
PM7_COSMO_Volue_cubic_ang	845.3
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-5.361
PM7_Electronigativity_ev	5.361
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	3.075146693772737
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(1~{S},2~{S},3~{R},4~{S},5~{R},6~{S})-2,3,4,5-tetrahydroxy-6-methyl-cyclohexoxy]phosphoryl]oxy-2-(4-oxobutanoyloxy)propyl] hexadecanoate
SMILES	C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC=O)CO[P@@](=O)(O[C@H]1[C@@H](C)[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C30H55O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24(32)40-20-23(42-25(33)18-16-19-31)21-41-44(38,39)43-30-22(2)26(34)27(35)28(36)29(30)37/h19,22-23,26-30,34-37H,3-18,20-21H2,1-2H3,(H,38,39)/f/h38H
InChI_3D	1S/C30H55O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24(32)40-20-23(42-25(33)18-16-19-31)21-41-44(38,39)43-30-22(2)26(34)27(35)28(36)29(30)37/h19,22-23,26-30,34-37H,3-18,20-21H2,1-2H3,(H,38,39)/t22-,23+,26+,27-,28+,29-,30-/m0/s1
AuxInfo	1/1/N:11,10,15,17,19,21,23,25,27,26,24,22,20,18,16,12,13,14,1,28,29,4,30,2,3,5,7,9,8,6,31,32,33,35,36,38,37,34,39,40,43,41,42,44/E:(38,39)/F:11,10,15,17,19,21,23,25,27,26,24,22,20,18,16,12,13,14,1,28,29,4,30,2,3,5,7,9,8,6,31,32,33,35,36,38,37,39,34,40,43,41,42,44/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;;s1;s2;s3s12;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;;s28s29;d1;d2;d3;;s5;s7;s8;s9;;s2s28;s3s30;s6;s29;d34s39s42s43;s1;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;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;s29;s30;s35;s36;s37;s38;s39;/rC:-.1886,-3.6127,0;5.379,-4.2954,0;2.7664,-3.0946,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;16.879,5.3353,0;.7964,-3.44,0;6.1457,-3.6533,0;1.7814,-3.2673,0;16.1123,4.6933,0;6.9124,-3.0113,0;15.3457,4.0512,0;7.679,-2.3693,0;14.579,3.4092,0;8.4457,-1.7272,0;13.8123,2.7671,0;9.2123,-1.0852,0;13.0457,2.1251,0;9.979,-.4431,0;12.279,1.483,0;10.7457,.1989,0;11.5123,.841,0;4.267,-2.9675,0;3.9216,-.9975,0;4.0943,-1.9825,0;-.8306,-2.846,0;5.5517,-5.2804,0;3.4084,-3.8612,0;3.4035,1.9574,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;4.5612,1.1451,0;4.4397,-3.9525,0;3.1093,-2.1552,0;2.5912,.7997,0;3.7489,-.0126,0;3.5762,.9724,0;-.36,-4.0823,0;-.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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;17.2,4.952,0;16.558,5.7186,0;17.2623,5.6563,0;.7101,-2.9475,0;.8828,-3.9324,0;6.4667,-4.0367,0;5.8247,-3.27,0;1.8677,-3.7598,0;1.695,-2.7748,0;15.7913,5.0766,0;16.4334,4.3099,0;7.2334,-3.3946,0;6.5913,-2.628,0;15.0247,4.4345,0;15.6667,3.6679,0;8,-2.7526,0;7.358,-1.9859,0;14.258,3.7925,0;14.9,3.0258,0;8.7667,-2.1105,0;8.1247,-1.3439,0;13.4913,3.1505,0;14.1334,2.3838,0;9.5334,-1.4685,0;8.8913,-.7018,0;12.7247,2.5084,0;13.3667,1.7417,0;10.3,-.8264,0;9.658,-.0598,0;11.958,1.8664,0;12.6,1.0997,0;11.0667,-.1844,0;10.4247,.5823,0;11.1913,1.2243,0;11.8334,.4577,0;4.7595,-2.8811,0;3.7745,-3.0538,0;3.4291,-1.0839,0;4.4141,-.9112,0;4.5868,-1.8962,0;-1.9551,-1.2359,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;4.7326,1.6148,0;
Duplicates	ChEBI187159_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187159_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187159_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187159_s0.sdf