CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185678_s0 (100278)

Formula C₃₉H₆₉O₁₃P

MW 776.94

InChIKey NCRDPIJNVBXGRH-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 122

Rotat_Bonds 39

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 6.51

logP 6.2721

PSA 219.32

MR 206.425

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -702.62935

PM7_Total_Energy_ev -9740.82908

PM7_Electronic_Energy_ev -128203.73478

PM7_Dipole_Debye 5.02148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 669.54

PM7_COSMO_Volue_cubic_ang 1022.36

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 3.1609754033725586

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},15~{Z})-octadeca-9,12,15-trienoate

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

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)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/C39H69O13P/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/h5,7,11,13,15-16,31,34-39,42-46H,3-4,6,8-10,12,14,17-30H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C39H69O13P/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/h5,7,11,13,15-16,31,34-39,42-46H,3-4,6,8-10,12,14,17-30H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-15-/t31-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/1/N:15,16,19,23,5,27,3,31,17,34,1,36,2,18,4,6,20,24,35,28,33,32,29,30,25,26,21,22,37,38,39,7,8,9,10,11,12,13,14,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:15,16,19,23,5,27,3,31,17,34,1,36,2,18,4,6,20,24,35,28,33,32,29,30,25,26,21,22,37,38,39,7,8,9,10,11,12,13,14,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5s15;s6;s7;s8;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28s30;s29;s31;s33;s34s35;;;s37s38;d7;d8;;s9;s10;s11;s12;s13;;s7s37;s8s39;s14;s38;d42s48s51s52;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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:7.9139,-4.0713,0;8.254,-3.1309,0;9.2025,-5.6008,0;6.9655,-1.6014,0;10.1869,-5.4253,0;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;11.4755,-6.9548,0;9.0842,1.316,0;8.5582,-4.8361,0;7.6098,-2.3661,0;10.8312,-6.19,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;8.4399,2.0808,0;6.017,.8686,0;3.2856,8.199,0;3.4399,3.9277,0;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;7.4216,-4.1591,0;8.7463,-3.0431,0;9.0324,-6.071,0;6.4732,-1.6892,0;10.357,-4.9551,0;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;11.0931,-7.277,0;11.8579,-6.6327,0;11.7977,-7.3372,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;8.1758,-5.1582,0;8.9406,-4.5139,0;7.2274,-2.6883,0;7.9921,-2.044,0;10.4488,-6.5122,0;11.2136,-5.8679,0;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;8.0575,1.7586,0;8.8223,2.4029,0;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;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 ChEBI185678_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185678_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185678_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185678_s0.sdf

Formula	C₃₉H₆₉O₁₃P
MW	776.94
InChIKey	NCRDPIJNVBXGRH-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	122
Rotat_Bonds	39
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	6.51
logP	6.2721
PSA	219.32
MR	206.425
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-702.62935
PM7_Total_Energy_ev	-9740.82908
PM7_Electronic_Energy_ev	-128203.73478
PM7_Dipole_Debye	5.02148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	669.54
PM7_COSMO_Volue_cubic_ang	1022.36
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	3.1609754033725586
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},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)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/C39H69O13P/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/h5,7,11,13,15-16,31,34-39,42-46H,3-4,6,8-10,12,14,17-30H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C39H69O13P/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/h5,7,11,13,15-16,31,34-39,42-46H,3-4,6,8-10,12,14,17-30H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-15-/t31-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/1/N:15,16,19,23,5,27,3,31,17,34,1,36,2,18,4,6,20,24,35,28,33,32,29,30,25,26,21,22,37,38,39,7,8,9,10,11,12,13,14,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:15,16,19,23,5,27,3,31,17,34,1,36,2,18,4,6,20,24,35,28,33,32,29,30,25,26,21,22,37,38,39,7,8,9,10,11,12,13,14,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5s15;s6;s7;s8;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28s30;s29;s31;s33;s34s35;;;s37s38;d7;d8;;s9;s10;s11;s12;s13;;s7s37;s8s39;s14;s38;d42s48s51s52;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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:7.9139,-4.0713,0;8.254,-3.1309,0;9.2025,-5.6008,0;6.9655,-1.6014,0;10.1869,-5.4253,0;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;11.4755,-6.9548,0;9.0842,1.316,0;8.5582,-4.8361,0;7.6098,-2.3661,0;10.8312,-6.19,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;8.4399,2.0808,0;6.017,.8686,0;3.2856,8.199,0;3.4399,3.9277,0;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;7.4216,-4.1591,0;8.7463,-3.0431,0;9.0324,-6.071,0;6.4732,-1.6892,0;10.357,-4.9551,0;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;11.0931,-7.277,0;11.8579,-6.6327,0;11.7977,-7.3372,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;8.1758,-5.1582,0;8.9406,-4.5139,0;7.2274,-2.6883,0;7.9921,-2.044,0;10.4488,-6.5122,0;11.2136,-5.8679,0;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;8.0575,1.7586,0;8.8223,2.4029,0;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;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	ChEBI185678_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185678_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185678_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185678_s0.sdf