CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185917_s0 (100501)

Formula C₃₉H₇₁O₁₃P

MW 778.96

InChIKey HZLKVGRNNQDKES-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 124

Rotat_Bonds 40

Unbranched_Chain 17

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 7.16

logP 6.4961

PSA 219.32

MR 206.899

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -728.05383

PM7_Total_Energy_ev -9768.56056

PM7_Electronic_Energy_ev -128605.97038

PM7_Dipole_Debye 8.33482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 689.51

PM7_COSMO_Volue_cubic_ang 1050.84

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 9.392

PM7_Global_Hardness_ev 4.696

PM7_Global_Softness_ev 0.21294718909710392

PM7_Chemical_Potential_ev -5.16

PM7_Electronigativity_ev 5.16

PM7_Back_Donation_Energy_ev -1.174

PM7_Electrophilicity_ev 2.834923339011925

OPENEYE_Name [(1~{R})-1-(dodecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)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/C39H71O13P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h11,13,15-16,31,34-39,42-46H,3-10,12,14,17-30H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C39H71O13P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h11,13,15-16,31,34-39,42-46H,3-10,12,14,17-30H2,1-2H3,(H,47,48)/b13-11-,16-15-/t31-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/1/N:13,14,20,21,26,27,22,31,16,34,3,36,1,15,2,4,17,23,35,28,33,32,29,30,24,25,18,19,37,38,39,5,6,7,8,9,10,11,12,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:13,14,20,21,26,27,22,31,16,34,3,36,1,15,2,4,17,23,35,28,33,32,29,30,24,25,18,19,37,38,39,5,6,7,8,9,10,11,12,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20s22;s21;s23;s24;s25;s27;s28s30;s29;s31;s33;s34s35;;;s37s38;d5;d6;;s7;s8;s9;s10;s11;;s5s37;s6s39;s12;s38;d42s48s51s52;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;s45;s46;s47;s48;/rC:8.254,-3.1309,0;6.9655,-1.6014,0;9.2385,-2.9553,0;7.3056,-.661,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;12.46,-6.7792,0;9.0842,1.316,0;7.6098,-2.3661,0;9.8828,-3.7201,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;11.8157,-6.0144,0;8.4399,2.0808,0;10.5271,-4.4849,0;6.017,.8686,0;3.2856,8.199,0;3.4399,3.9277,0;11.1714,-5.2497,0;7.7956,2.8455,0;5.3728,1.6333,0;3.9299,7.4342,0;4.0842,3.1629,0;7.1513,3.6103,0;4.7285,2.3981,0;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;2.4915,6.3976,0;-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;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;8.084,-3.6011,0;6.4732,-1.6892,0;9.4086,-2.4852,0;7.7979,-.5732,0;-.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;12.0776,-7.1014,0;12.8424,-6.4571,0;12.7821,-7.1616,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;7.2274,-2.6883,0;7.9921,-2.044,0;9.5004,-4.0423,0;10.2652,-3.398,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;3.0237,9.2859,0;3.178,5.0146,0;2.4132,4.3703,0;12.1981,-5.6923,0;11.4333,-6.3366,0;8.0575,1.7586,0;8.8223,2.4029,0;10.1447,-4.807,0;10.9095,-4.1627,0;5.6347,.5464,0;6.3994,1.1907,0;3.668,8.5211,0;2.9032,7.8768,0;3.8223,4.2498,0;3.0575,3.6055,0;11.5538,-4.9275,0;10.789,-5.5718,0;7.4132,2.5234,0;8.178,3.1677,0;4.9904,1.3112,0;5.7551,1.9555,0;4.3123,7.7564,0;3.5475,7.1121,0;4.4666,3.485,0;3.7018,2.8407,0;6.7689,3.2882,0;7.5337,3.9325,0;4.3461,2.076,0;5.1108,2.7203,0;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;-2.9083,4.7905,0;

Duplicates ChEBI185917_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185917_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185917_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185917_s0.sdf

Formula	C₃₉H₇₁O₁₃P
MW	778.96
InChIKey	HZLKVGRNNQDKES-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	124
Rotat_Bonds	40
Unbranched_Chain	17
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	7.16
logP	6.4961
PSA	219.32
MR	206.899
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-728.05383
PM7_Total_Energy_ev	-9768.56056
PM7_Electronic_Energy_ev	-128605.97038
PM7_Dipole_Debye	8.33482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	689.51
PM7_COSMO_Volue_cubic_ang	1050.84
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	9.392
PM7_Global_Hardness_ev	4.696
PM7_Global_Softness_ev	0.21294718909710392
PM7_Chemical_Potential_ev	-5.16
PM7_Electronigativity_ev	5.16
PM7_Back_Donation_Energy_ev	-1.174
PM7_Electrophilicity_ev	2.834923339011925
OPENEYE_Name	[(1~{R})-1-(dodecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)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/C39H71O13P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h11,13,15-16,31,34-39,42-46H,3-10,12,14,17-30H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C39H71O13P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h11,13,15-16,31,34-39,42-46H,3-10,12,14,17-30H2,1-2H3,(H,47,48)/b13-11-,16-15-/t31-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/1/N:13,14,20,21,26,27,22,31,16,34,3,36,1,15,2,4,17,23,35,28,33,32,29,30,24,25,18,19,37,38,39,5,6,7,8,9,10,11,12,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:13,14,20,21,26,27,22,31,16,34,3,36,1,15,2,4,17,23,35,28,33,32,29,30,24,25,18,19,37,38,39,5,6,7,8,9,10,11,12,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20s22;s21;s23;s24;s25;s27;s28s30;s29;s31;s33;s34s35;;;s37s38;d5;d6;;s7;s8;s9;s10;s11;;s5s37;s6s39;s12;s38;d42s48s51s52;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;s45;s46;s47;s48;/rC:8.254,-3.1309,0;6.9655,-1.6014,0;9.2385,-2.9553,0;7.3056,-.661,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;12.46,-6.7792,0;9.0842,1.316,0;7.6098,-2.3661,0;9.8828,-3.7201,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;11.8157,-6.0144,0;8.4399,2.0808,0;10.5271,-4.4849,0;6.017,.8686,0;3.2856,8.199,0;3.4399,3.9277,0;11.1714,-5.2497,0;7.7956,2.8455,0;5.3728,1.6333,0;3.9299,7.4342,0;4.0842,3.1629,0;7.1513,3.6103,0;4.7285,2.3981,0;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;2.4915,6.3976,0;-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;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;8.084,-3.6011,0;6.4732,-1.6892,0;9.4086,-2.4852,0;7.7979,-.5732,0;-.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;12.0776,-7.1014,0;12.8424,-6.4571,0;12.7821,-7.1616,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;7.2274,-2.6883,0;7.9921,-2.044,0;9.5004,-4.0423,0;10.2652,-3.398,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;3.0237,9.2859,0;3.178,5.0146,0;2.4132,4.3703,0;12.1981,-5.6923,0;11.4333,-6.3366,0;8.0575,1.7586,0;8.8223,2.4029,0;10.1447,-4.807,0;10.9095,-4.1627,0;5.6347,.5464,0;6.3994,1.1907,0;3.668,8.5211,0;2.9032,7.8768,0;3.8223,4.2498,0;3.0575,3.6055,0;11.5538,-4.9275,0;10.789,-5.5718,0;7.4132,2.5234,0;8.178,3.1677,0;4.9904,1.3112,0;5.7551,1.9555,0;4.3123,7.7564,0;3.5475,7.1121,0;4.4666,3.485,0;3.7018,2.8407,0;6.7689,3.2882,0;7.5337,3.9325,0;4.3461,2.076,0;5.1108,2.7203,0;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;-2.9083,4.7905,0;
Duplicates	ChEBI185917_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185917_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185917_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185917_s0.sdf