CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17298_s0 (6292)

Formula C₃₀H₅₃O₈P

MW 572.72

InChIKey QNWDPUAQSUCTOR-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 92

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.53

logP 6.5111

PSA 135.49

MR 158.88

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.17015

PM7_Total_Energy_ev -6941.32488

PM7_Electronic_Energy_ev -79696.94262

PM7_Dipole_Debye 4.461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 504.82

PM7_COSMO_Volue_cubic_ang 768.51

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.5432360122995297

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

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OC1C(C(C(CO1)O)O)O)C)C)C

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

InChI 1/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/b23-13+,24-15+,25-17-/t26-,27-,28+,29-,30+/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,19,20,21,22,23,1,24,2,25,3,26,4,27,28,29,9,5,6,7,8,30,10,11,12,13,33,34,35,31,36,32,38,37,39/E:(1,2)(34,35)/F:14,15,16,17,18,19,20,21,22,23,1,24,2,25,3,26,4,27,28,29,9,5,6,7,8,30,10,11,12,13,33,34,35,36,31,32,38,37,39/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s9;s10;s11;s12;s5;s5;s6;s7;s8;;s1;s2;s3;s4;s6s20;s7s21;s8s22;s23;;s28;s19s27s28;;s9s13;s10;s11;s12;;s13;s29;d31s36s37s38;s1;s2;s3;s4;s9;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;s33;s34;s35;s36;/rC:17.6805,-3.4832,0;14.6957,-1.4606,0;11.1121,-1.0632,0;8.1273,.9594,0;17.8503,-4.4687,0;14.8655,-2.4461,0;11.8807,-.4235,0;8.2971,-.0261,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;17.0817,-5.1085,0;18.7886,-4.8144,0;14.0969,-3.0859,0;11.7109,.562,0;7.5285,-.6659,0;5.658,2.9349,0;16.7421,-3.1375,0;13.7573,-1.1149,0;10.1738,-.7175,0;7.189,1.3051,0;15.8038,-2.7918,0;12.819,-.7692,0;9.2354,-.3718,0;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;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.9046,4.3177,0;1.2132,2.441,0;2.4973,3.0337,0;1.5589,3.3794,0;18.0648,-3.1634,0;15.08,-1.1407,0;11.197,-1.556,0;8.5116,1.2793,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;16.7618,-4.7242,0;17.4016,-5.4928,0;16.6974,-5.4284,0;18.6157,-5.2836,0;18.9614,-4.3453,0;19.2578,-4.9873,0;13.777,-2.7016,0;14.4168,-3.4702,0;13.7126,-3.4058,0;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;16.915,-2.6684,0;16.5693,-3.6067,0;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;15.6309,-3.261,0;15.9767,-2.3226,0;12.9919,-.3,0;12.6461,-1.2384,0;9.0626,-.841,0;9.4083,.0974,0;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;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.5848,4.702,0;

Duplicates ChEBI17298_s0;ChEBI184200_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17298_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17298_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17298_s0.sdf

Formula	C₃₀H₅₃O₈P
MW	572.72
InChIKey	QNWDPUAQSUCTOR-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	92
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.53
logP	6.5111
PSA	135.49
MR	158.88
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.17015
PM7_Total_Energy_ev	-6941.32488
PM7_Electronic_Energy_ev	-79696.94262
PM7_Dipole_Debye	4.461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	504.82
PM7_COSMO_Volue_cubic_ang	768.51
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.5432360122995297
OPENEYE_Name	[(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl] hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OC1C(C(C(CO1)O)O)O)C)C)C
Canonical_SMILES	C[C@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)CCO[P@@](=O)(O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/b23-13+,24-15+,25-17-/t26-,27-,28+,29-,30+/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,19,20,21,22,23,1,24,2,25,3,26,4,27,28,29,9,5,6,7,8,30,10,11,12,13,33,34,35,31,36,32,38,37,39/E:(1,2)(34,35)/F:14,15,16,17,18,19,20,21,22,23,1,24,2,25,3,26,4,27,28,29,9,5,6,7,8,30,10,11,12,13,33,34,35,36,31,32,38,37,39/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s9;s10;s11;s12;s5;s5;s6;s7;s8;;s1;s2;s3;s4;s6s20;s7s21;s8s22;s23;;s28;s19s27s28;;s9s13;s10;s11;s12;;s13;s29;d31s36s37s38;s1;s2;s3;s4;s9;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;s33;s34;s35;s36;/rC:17.6805,-3.4832,0;14.6957,-1.4606,0;11.1121,-1.0632,0;8.1273,.9594,0;17.8503,-4.4687,0;14.8655,-2.4461,0;11.8807,-.4235,0;8.2971,-.0261,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;17.0817,-5.1085,0;18.7886,-4.8144,0;14.0969,-3.0859,0;11.7109,.562,0;7.5285,-.6659,0;5.658,2.9349,0;16.7421,-3.1375,0;13.7573,-1.1149,0;10.1738,-.7175,0;7.189,1.3051,0;15.8038,-2.7918,0;12.819,-.7692,0;9.2354,-.3718,0;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;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.9046,4.3177,0;1.2132,2.441,0;2.4973,3.0337,0;1.5589,3.3794,0;18.0648,-3.1634,0;15.08,-1.1407,0;11.197,-1.556,0;8.5116,1.2793,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;16.7618,-4.7242,0;17.4016,-5.4928,0;16.6974,-5.4284,0;18.6157,-5.2836,0;18.9614,-4.3453,0;19.2578,-4.9873,0;13.777,-2.7016,0;14.4168,-3.4702,0;13.7126,-3.4058,0;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;16.915,-2.6684,0;16.5693,-3.6067,0;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;15.6309,-3.261,0;15.9767,-2.3226,0;12.9919,-.3,0;12.6461,-1.2384,0;9.0626,-.841,0;9.4083,.0974,0;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;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.5848,4.702,0;
Duplicates	ChEBI17298_s0;ChEBI184200_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17298_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17298_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17298_s0.sdf