CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15809_s0 (5194)

Formula C₃₁H₅₅O₉P

MW 602.74

InChIKey AGLXCEGQRIYVRV-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 96

Rotat_Bonds 24

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 5.872

PSA 155.72

MR 164.849

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -494.69629

PM7_Total_Energy_ev -7386.67386

PM7_Electronic_Energy_ev -86489.42769

PM7_Dipole_Debye 3.88524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 523.31

PM7_COSMO_Volue_cubic_ang 811.38

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 2.895606

OPENEYE_Name [(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[P@](=O)(OCC[C@@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/f/h36H

InChI_3D 1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26-,27-,28-,29+,30+,31+/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,19,20,21,22,23,1,24,2,25,3,26,4,28,29,30,27,5,6,7,8,31,12,10,9,11,13,37,35,34,36,32,38,40,33,39,41/E:(1,2)(36,37)/F:14,15,16,17,18,19,20,21,22,23,1,24,2,25,3,26,4,28,29,30,27,5,6,7,8,31,12,10,9,11,13,37,35,34,36,38,32,40,33,39,41/E:(1,2)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s9;s9;s10;s11;s5;s5;s6;s7;s8;;s1;s2;s3;s4;s6s20;s7s21;s8s22;s12;s23;;s29;s19s28s29;;s12s13;s9;s10;s11;s27;;s13;s30;d32s38s39s40;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;s36;s37;s38;/rC:12.5598,-4.3654,0;14.6957,-1.4606,0;11.1121,-1.0632,0;8.1273,.9594,0;12.7295,-5.3509,0;14.8655,-2.4461,0;11.8807,-.4235,0;8.2971,-.0261,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;13.6679,-5.6966,0;11.961,-5.9907,0;15.8038,-2.7918,0;11.7109,.562,0;7.5285,-.6659,0;5.658,2.9349,0;13.3283,-3.7256,0;13.7573,-1.1149,0;10.1738,-.7175,0;7.189,1.3051,0;14.0969,-3.0859,0;12.819,-.7692,0;9.2354,-.3718,0;-1.4725,3.1448,0;6.2506,1.6508,0;4.3739,2.3422,0;3.4356,2.688,0;5.3123,1.9965,0;.6206,3.7251,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.9046,4.3177,0;1.2132,2.441,0;2.4973,3.0337,0;1.5589,3.3794,0;12.0906,-4.1925,0;15.08,-1.1407,0;11.197,-1.556,0;8.5116,1.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;13.8407,-5.2274,0;13.495,-6.1658,0;14.137,-5.8695,0;12.2809,-6.3749,0;11.6411,-5.6064,0;11.5767,-6.3105,0;15.9767,-2.3226,0;15.6309,-3.261,0;16.273,-2.9647,0;11.2182,.4771,0;12.2036,.6469,0;11.626,1.0548,0;7.2086,-.2816,0;7.8484,-1.0502,0;7.1442,-.9858,0;5.1888,3.1077,0;6.1272,2.762,0;5.8309,3.404,0;13.0084,-3.3414,0;13.6482,-4.1099,0;13.5845,-1.5841,0;13.9302,-.6457,0;10.3466,-.2484,0;10.0009,-1.1867,0;7.0161,.8359,0;7.3618,1.7743,0;14.4168,-3.4702,0;13.777,-2.7016,0;12.9919,-.3,0;12.6462,-1.2384,0;9.0626,-.841,0;9.4083,.0974,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.0778,1.1816,0;6.4235,2.12,0;4.5468,2.8114,0;4.2011,1.8731,0;3.2628,2.2188,0;3.6085,3.1571,0;5.1394,1.5274,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.5848,4.702,0;

Duplicates ChEBI15809_s0;ChEBI15812_s0;ChEBI17624_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15809_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15809_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15809_s0.sdf

Formula	C₃₁H₅₅O₉P
MW	602.74
InChIKey	AGLXCEGQRIYVRV-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	96
Rotat_Bonds	24
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	5.872
PSA	155.72
MR	164.849
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-494.69629
PM7_Total_Energy_ev	-7386.67386
PM7_Electronic_Energy_ev	-86489.42769
PM7_Dipole_Debye	3.88524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	523.31
PM7_COSMO_Volue_cubic_ang	811.38
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	2.895606
OPENEYE_Name	[(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[P@](=O)(OCC[C@@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/f/h36H
InChI_3D	1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26-,27-,28-,29+,30+,31+/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,19,20,21,22,23,1,24,2,25,3,26,4,28,29,30,27,5,6,7,8,31,12,10,9,11,13,37,35,34,36,32,38,40,33,39,41/E:(1,2)(36,37)/F:14,15,16,17,18,19,20,21,22,23,1,24,2,25,3,26,4,28,29,30,27,5,6,7,8,31,12,10,9,11,13,37,35,34,36,38,32,40,33,39,41/E:(1,2)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s9;s9;s10;s11;s5;s5;s6;s7;s8;;s1;s2;s3;s4;s6s20;s7s21;s8s22;s12;s23;;s29;s19s28s29;;s12s13;s9;s10;s11;s27;;s13;s30;d32s38s39s40;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;s36;s37;s38;/rC:12.5598,-4.3654,0;14.6957,-1.4606,0;11.1121,-1.0632,0;8.1273,.9594,0;12.7295,-5.3509,0;14.8655,-2.4461,0;11.8807,-.4235,0;8.2971,-.0261,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;13.6679,-5.6966,0;11.961,-5.9907,0;15.8038,-2.7918,0;11.7109,.562,0;7.5285,-.6659,0;5.658,2.9349,0;13.3283,-3.7256,0;13.7573,-1.1149,0;10.1738,-.7175,0;7.189,1.3051,0;14.0969,-3.0859,0;12.819,-.7692,0;9.2354,-.3718,0;-1.4725,3.1448,0;6.2506,1.6508,0;4.3739,2.3422,0;3.4356,2.688,0;5.3123,1.9965,0;.6206,3.7251,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.9046,4.3177,0;1.2132,2.441,0;2.4973,3.0337,0;1.5589,3.3794,0;12.0906,-4.1925,0;15.08,-1.1407,0;11.197,-1.556,0;8.5116,1.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;13.8407,-5.2274,0;13.495,-6.1658,0;14.137,-5.8695,0;12.2809,-6.3749,0;11.6411,-5.6064,0;11.5767,-6.3105,0;15.9767,-2.3226,0;15.6309,-3.261,0;16.273,-2.9647,0;11.2182,.4771,0;12.2036,.6469,0;11.626,1.0548,0;7.2086,-.2816,0;7.8484,-1.0502,0;7.1442,-.9858,0;5.1888,3.1077,0;6.1272,2.762,0;5.8309,3.404,0;13.0084,-3.3414,0;13.6482,-4.1099,0;13.5845,-1.5841,0;13.9302,-.6457,0;10.3466,-.2484,0;10.0009,-1.1867,0;7.0161,.8359,0;7.3618,1.7743,0;14.4168,-3.4702,0;13.777,-2.7016,0;12.9919,-.3,0;12.6462,-1.2384,0;9.0626,-.841,0;9.4083,.0974,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.0778,1.1816,0;6.4235,2.12,0;4.5468,2.8114,0;4.2011,1.8731,0;3.2628,2.2188,0;3.6085,3.1571,0;5.1394,1.5274,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.5848,4.702,0;
Duplicates	ChEBI15809_s0;ChEBI15812_s0;ChEBI17624_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15809_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15809_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15809_s0.sdf