CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184804_s0_t1 (99499)

Formula C₃₄H₅₅O₁₆P

MW 750.77

InChIKey VJULABSMLMXUBS-QLBWTHRRNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 108

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 108

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 5

ONatoms 16

HB_Donor 7

HB_Acceptor 12

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 2.24

logP 2.7893

PSA 273.69

MR 184.836

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -861.80491

PM7_Total_Energy_ev -9826.55248

PM7_Electronic_Energy_ev -109307.80541

PM7_Dipole_Debye 5.58625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.831

PM7_LUMO_Energy_ev 3.664

PM7_COSMO_Area_square_ang 691.34

PM7_COSMO_Volue_cubic_ang 927.08

PM7_Electron_Affinity_ev -3.664

PM7_Ionization_Energy_ev 3.831

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -0.0835

PM7_Electronigativity_ev 0.0835

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 0.00093025350233489

OPENEYE_Name (~{Z})-7-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-[oxido-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethoxy]-4,7-dioxo-hept-5-enoate

SMILES C(CC(=O)[O-])C(=O)C=CC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O

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

InChI 1/C34H57O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(38)47-22-25(49-28(39)21-19-24(35)18-20-26(36)37)23-48-51(45,46)50-34-32(43)30(41)29(40)31(42)33(34)44/h9-10,19,21,25,29-34,40-44H,2-8,11-18,20,22-23H2,1H3,(H,36,37)(H,45,46)/p-2/fC34H55O16P/q-2

InChI_3D 1S/C34H57O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(38)47-22-25(49-28(39)21-19-24(35)18-20-26(36)37)23-48-51(45,46)50-34-32(43)30(41)29(40)31(42)33(34)44/h9-10,19,21,25,29-34,40-44H,2-8,11-18,20,22-23H2,1H3,(H,36,37)(H,45,46)/b10-9-,21-19-/t25-,29-,30-,31+,32+,33-,34-/m1/s1

AuxInfo 1/1/N:15,21,25,29,31,27,23,17,4,3,16,22,26,30,28,24,19,1,18,2,20,32,33,5,34,6,7,8,9,10,11,12,13,14,35,36,40,37,38,41,42,43,44,45,39,46,47,50,48,49,51/E:(30,31)(32,33)(36,37)(41,42)(43,44)(45,46)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w3;s1;s2;;;;s9;s9;s10;s11;s12s13;;s3;s4;s5;s7;s8w18;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26s28;s27s29;;;s32s33;d5;d6;d7;d8;;s6;s9;s10;s11;s12;s13;;s7s32;s8s34;s14;s33;d39s46s49s50;s1;s1;s2;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s41;s42;s43;s44;s45;/rC:1.4107,7.3202,0;2.3511,6.9801,0;-11.1321,13.8801,0;-12.1166,13.7045,0;.4704,7.6604,0;3.2915,6.6399,0;-5.9777,7.7618,0;-1.9995,6.712,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-17.2709,19.8227,0;-10.4878,13.1153,0;-12.7608,14.4693,0;-.2944,7.0161,0;-6.622,8.5266,0;-1.2348,7.3563,0;-16.6266,19.0579,0;-9.8435,12.3505,0;-13.4051,15.234,0;-7.2663,9.2914,0;-15.9823,18.2932,0;-9.1992,11.5857,0;-14.0494,15.9988,0;-7.9106,10.0562,0;-15.338,17.5284,0;-8.5549,10.821,0;-14.6937,16.7636,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;.2948,8.6449,0;3.4671,5.6554,0;-6.3179,6.8215,0;-1.824,5.7275,0;-1.007,4.7578,0;4.0562,7.2842,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;1.2407,6.8501,0;1.5808,7.7904,0;2.5212,7.4503,0;2.181,6.5099,0;-10.962,14.3503,0;-12.2866,13.2343,0;-.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;-16.8885,20.1449,0;-17.6533,19.5006,0;-17.593,20.2051,0;-10.1054,13.4374,0;-10.8702,12.7931,0;-12.3785,14.7914,0;-13.1432,14.1471,0;-.2066,6.5239,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-1.3226,7.8485,0;-17.009,18.7358,0;-16.2442,19.3801,0;-9.4611,12.6727,0;-10.2259,12.0284,0;-13.0227,15.5562,0;-13.7875,14.9119,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-16.3647,17.971,0;-15.5999,18.6153,0;-8.8168,11.9079,0;-9.5816,11.2636,0;-13.667,16.321,0;-14.4318,15.6767,0;-8.293,9.734,0;-7.5282,10.3783,0;-15.7204,17.2062,0;-14.9556,17.8505,0;-8.1725,11.1431,0;-8.9373,10.4988,0;-14.3113,17.0857,0;-15.0761,16.4415,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;

Duplicates ChEBI184804_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184804_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184804_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184804_s0_t1.sdf

Formula	C₃₄H₅₅O₁₆P
MW	750.77
InChIKey	VJULABSMLMXUBS-QLBWTHRRNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	108
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	108
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	5
ONatoms	16
HB_Donor	7
HB_Acceptor	12
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	2.24
logP	2.7893
PSA	273.69
MR	184.836
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-861.80491
PM7_Total_Energy_ev	-9826.55248
PM7_Electronic_Energy_ev	-109307.80541
PM7_Dipole_Debye	5.58625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.831
PM7_LUMO_Energy_ev	3.664
PM7_COSMO_Area_square_ang	691.34
PM7_COSMO_Volue_cubic_ang	927.08
PM7_Electron_Affinity_ev	-3.664
PM7_Ionization_Energy_ev	3.831
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-0.0835
PM7_Electronigativity_ev	0.0835
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	0.00093025350233489
OPENEYE_Name	(~{Z})-7-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-[oxido-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethoxy]-4,7-dioxo-hept-5-enoate
SMILES	C(CC(=O)[O-])C(=O)C=CC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)/C=CC(=O)CCC(=O)O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C34H57O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(38)47-22-25(49-28(39)21-19-24(35)18-20-26(36)37)23-48-51(45,46)50-34-32(43)30(41)29(40)31(42)33(34)44/h9-10,19,21,25,29-34,40-44H,2-8,11-18,20,22-23H2,1H3,(H,36,37)(H,45,46)/p-2/fC34H55O16P/q-2
InChI_3D	1S/C34H57O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(38)47-22-25(49-28(39)21-19-24(35)18-20-26(36)37)23-48-51(45,46)50-34-32(43)30(41)29(40)31(42)33(34)44/h9-10,19,21,25,29-34,40-44H,2-8,11-18,20,22-23H2,1H3,(H,36,37)(H,45,46)/b10-9-,21-19-/t25-,29-,30-,31+,32+,33-,34-/m1/s1
AuxInfo	1/1/N:15,21,25,29,31,27,23,17,4,3,16,22,26,30,28,24,19,1,18,2,20,32,33,5,34,6,7,8,9,10,11,12,13,14,35,36,40,37,38,41,42,43,44,45,39,46,47,50,48,49,51/E:(30,31)(32,33)(36,37)(41,42)(43,44)(45,46)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w3;s1;s2;;;;s9;s9;s10;s11;s12s13;;s3;s4;s5;s7;s8w18;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26s28;s27s29;;;s32s33;d5;d6;d7;d8;;s6;s9;s10;s11;s12;s13;;s7s32;s8s34;s14;s33;d39s46s49s50;s1;s1;s2;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s41;s42;s43;s44;s45;/rC:1.4107,7.3202,0;2.3511,6.9801,0;-11.1321,13.8801,0;-12.1166,13.7045,0;.4704,7.6604,0;3.2915,6.6399,0;-5.9777,7.7618,0;-1.9995,6.712,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-17.2709,19.8227,0;-10.4878,13.1153,0;-12.7608,14.4693,0;-.2944,7.0161,0;-6.622,8.5266,0;-1.2348,7.3563,0;-16.6266,19.0579,0;-9.8435,12.3505,0;-13.4051,15.234,0;-7.2663,9.2914,0;-15.9823,18.2932,0;-9.1992,11.5857,0;-14.0494,15.9988,0;-7.9106,10.0562,0;-15.338,17.5284,0;-8.5549,10.821,0;-14.6937,16.7636,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;.2948,8.6449,0;3.4671,5.6554,0;-6.3179,6.8215,0;-1.824,5.7275,0;-1.007,4.7578,0;4.0562,7.2842,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;1.2407,6.8501,0;1.5808,7.7904,0;2.5212,7.4503,0;2.181,6.5099,0;-10.962,14.3503,0;-12.2866,13.2343,0;-.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;-16.8885,20.1449,0;-17.6533,19.5006,0;-17.593,20.2051,0;-10.1054,13.4374,0;-10.8702,12.7931,0;-12.3785,14.7914,0;-13.1432,14.1471,0;-.2066,6.5239,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-1.3226,7.8485,0;-17.009,18.7358,0;-16.2442,19.3801,0;-9.4611,12.6727,0;-10.2259,12.0284,0;-13.0227,15.5562,0;-13.7875,14.9119,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-16.3647,17.971,0;-15.5999,18.6153,0;-8.8168,11.9079,0;-9.5816,11.2636,0;-13.667,16.321,0;-14.4318,15.6767,0;-8.293,9.734,0;-7.5282,10.3783,0;-15.7204,17.2062,0;-14.9556,17.8505,0;-8.1725,11.1431,0;-8.9373,10.4988,0;-14.3113,17.0857,0;-15.0761,16.4415,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
Duplicates	ChEBI184804_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184804_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184804_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184804_s0_t1.sdf