CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188310_s0_p0 (102659)

Formula C₃₈H₆₉O₁₃P

MW 764.93

InChIKey SOLDYOYSQMOETK-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 52

Number_Rings 1

Number_Bonds 121

Rotat_Bonds 39

Unbranched_Chain 16

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 6.67

logP 6.106

PSA 219.32

MR 202.092

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -725.7811

PM7_Total_Energy_ev -9618.65943

PM7_Electronic_Energy_ev -126254.40545

PM7_Dipole_Debye 8.26185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 637.15

PM7_COSMO_Volue_cubic_ang 1035.96

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 9.3

PM7_Global_Hardness_ev 4.65

PM7_Global_Softness_ev 0.21505376344086022

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -1.1625

PM7_Electrophilicity_ev 2.8363974193548387

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})-heptadeca-9,12-dienoate

SMILES C(=CCCCC)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=CCCCC)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/C38H69O13P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h9,11,14-15,30,33-38,41-45H,3-8,10,12-13,16-29H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C38H69O13P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h9,11,14-15,30,33-38,41-45H,3-8,10,12-13,16-29H2,1-2H3,(H,46,47)/b11-9-,15-14-/t30-,33-,34-,35+,36+,37-,38-/m1/s1

AuxInfo 1/1/N:13,14,20,21,22,26,16,30,3,33,1,35,15,2,4,17,23,34,27,32,31,28,29,24,25,18,19,36,37,38,5,6,7,8,9,10,11,12,39,40,42,43,44,45,46,41,47,48,51,49,50,52/E:(34,35)(36,37)(42,43)(44,45)(46,47)/F:13,14,20,21,22,26,16,30,3,33,1,35,15,2,4,17,23,34,27,32,31,28,29,24,25,18,19,36,37,38,5,6,7,8,9,10,11,12,39,40,42,43,44,45,46,47,41,48,51,49,50,52/E:(34,35)(36,37)(42,43)(44,45)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1s2;s3;s4;s5;s6;s13;s14;s16s20;s17;s18;s19;s21;s23;s24;s25;s26;s27s29;s28;s30;s32;s33s34;;;s36s37;d5;d6;;s7;s8;s9;s10;s11;;s5s36;s6s38;s12;s37;d41s47s50s51;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;s42;s43;s44;s45;s46;s47;/rC:8.254,-3.1309,0;6.9655,-1.6014,0;7.9139,-4.0713,0;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;6.2638,-6.7689,0;9.0842,1.316,0;7.6098,-2.3661,0;8.5582,-4.8361,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;7.0286,-6.1246,0;8.4399,2.0808,0;7.7934,-5.4804,0;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;8.7463,-3.0431,0;6.4732,-1.6892,0;7.4216,-4.1591,0;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;6.586,-7.1513,0;5.9417,-6.3866,0;5.8814,-7.0911,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;7.2274,-2.6883,0;7.9921,-2.044,0;8.8803,-5.2185,0;8.9406,-4.5139,0;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;6.7065,-5.7423,0;7.3508,-6.507,0;8.0575,1.7586,0;8.8223,2.4029,0;8.1155,-5.8627,0;7.4712,-5.098,0;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 ChEBI188310_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p0.sdf

Formula	C₃₈H₆₉O₁₃P
MW	764.93
InChIKey	SOLDYOYSQMOETK-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	52
Number_Rings	1
Number_Bonds	121
Rotat_Bonds	39
Unbranched_Chain	16
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	6.67
logP	6.106
PSA	219.32
MR	202.092
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-725.7811
PM7_Total_Energy_ev	-9618.65943
PM7_Electronic_Energy_ev	-126254.40545
PM7_Dipole_Debye	8.26185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	637.15
PM7_COSMO_Volue_cubic_ang	1035.96
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	9.3
PM7_Global_Hardness_ev	4.65
PM7_Global_Softness_ev	0.21505376344086022
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-1.1625
PM7_Electrophilicity_ev	2.8363974193548387
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})-heptadeca-9,12-dienoate
SMILES	C(=CCCCC)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=CCCCC)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/C38H69O13P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h9,11,14-15,30,33-38,41-45H,3-8,10,12-13,16-29H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C38H69O13P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h9,11,14-15,30,33-38,41-45H,3-8,10,12-13,16-29H2,1-2H3,(H,46,47)/b11-9-,15-14-/t30-,33-,34-,35+,36+,37-,38-/m1/s1
AuxInfo	1/1/N:13,14,20,21,22,26,16,30,3,33,1,35,15,2,4,17,23,34,27,32,31,28,29,24,25,18,19,36,37,38,5,6,7,8,9,10,11,12,39,40,42,43,44,45,46,41,47,48,51,49,50,52/E:(34,35)(36,37)(42,43)(44,45)(46,47)/F:13,14,20,21,22,26,16,30,3,33,1,35,15,2,4,17,23,34,27,32,31,28,29,24,25,18,19,36,37,38,5,6,7,8,9,10,11,12,39,40,42,43,44,45,46,47,41,48,51,49,50,52/E:(34,35)(36,37)(42,43)(44,45)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1s2;s3;s4;s5;s6;s13;s14;s16s20;s17;s18;s19;s21;s23;s24;s25;s26;s27s29;s28;s30;s32;s33s34;;;s36s37;d5;d6;;s7;s8;s9;s10;s11;;s5s36;s6s38;s12;s37;d41s47s50s51;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;s42;s43;s44;s45;s46;s47;/rC:8.254,-3.1309,0;6.9655,-1.6014,0;7.9139,-4.0713,0;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;6.2638,-6.7689,0;9.0842,1.316,0;7.6098,-2.3661,0;8.5582,-4.8361,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;7.0286,-6.1246,0;8.4399,2.0808,0;7.7934,-5.4804,0;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;8.7463,-3.0431,0;6.4732,-1.6892,0;7.4216,-4.1591,0;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;6.586,-7.1513,0;5.9417,-6.3866,0;5.8814,-7.0911,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;7.2274,-2.6883,0;7.9921,-2.044,0;8.8803,-5.2185,0;8.9406,-4.5139,0;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;6.7065,-5.7423,0;7.3508,-6.507,0;8.0575,1.7586,0;8.8223,2.4029,0;8.1155,-5.8627,0;7.4712,-5.098,0;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	ChEBI188310_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p0.sdf