CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187829_s0 (102227)

Formula C₃₆H₆₇O₁₃P

MW 738.89

InChIKey RSJALIKBVQFDSK-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 117

Rotat_Bonds 38

Unbranched_Chain 14

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 6.33

logP 5.5498

PSA 219.32

MR 192.952

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -729.59088

PM7_Total_Energy_ev -9346.48189

PM7_Electronic_Energy_ev -111990.35083

PM7_Dipole_Debye 7.53974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 728.99

PM7_COSMO_Volue_cubic_ang 966.93

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 2.776044117647059

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] (~{Z})-pentadec-9-enoate

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

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/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/C36H67O13P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-16-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h11,13,28,31-36,39-43H,3-10,12,14-27H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C36H67O13P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-16-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h11,13,28,31-36,39-43H,3-10,12,14-27H2,1-2H3,(H,44,45)/b13-11-/t28-,31-,32-,33+,34+,35-,36-/m1/s1

AuxInfo 1/1/N:11,12,17,18,23,24,19,28,13,31,1,33,2,14,20,32,25,30,29,26,27,21,22,15,16,34,35,36,3,4,5,6,7,8,9,10,37,38,40,41,42,43,44,39,45,46,49,47,48,50/E:(32,33)(34,35)(40,41)(42,43)(44,45)/F:11,12,17,18,23,24,19,28,13,31,1,33,2,14,20,32,25,30,29,26,27,21,22,15,16,34,35,36,3,4,5,6,7,8,9,10,37,38,40,41,42,43,44,45,39,46,49,47,48,50/E:(32,33)(34,35)(40,41)(42,43)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25s27;s26;s28;s30;s31s32;;;s34s35;d3;d4;;s5;s6;s7;s8;s9;;s3s34;s4s36;s10;s35;d39s45s48s49;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;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;s40;s41;s42;s43;s44;s45;/rC:7.4487,-2.1749,0;7.7889,-1.2346,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.4429,-5.6374,0;9.5674,.7424,0;8.093,-2.9397,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;7.2077,-4.9931,0;8.9231,1.5072,0;8.7373,-3.7045,0;6.5003,.295,0;3.7688,7.6254,0;3.9231,3.3541,0;7.9725,-4.3488,0;8.2788,2.272,0;5.856,1.0598,0;4.4131,6.8606,0;4.5674,2.5893,0;7.6346,3.0367,0;5.2117,1.8245,0;5.0574,6.0958,0;6.9903,3.8015,0;5.7017,5.3311,0;6.346,4.5663,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;6.9565,-2.2627,0;8.2811,-1.1468,0;-.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;6.7651,-6.0198,0;6.1208,-5.255,0;6.0605,-5.9595,0;9.9498,1.0645,0;9.185,.4202,0;9.8896,.36,0;8.4754,-2.6176,0;7.7106,-3.2619,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.5069,8.7123,0;3.6612,4.441,0;2.8964,3.7967,0;6.8856,-4.6107,0;7.5299,-5.3755,0;8.5408,1.185,0;9.3055,1.8293,0;9.0594,-4.0869,0;9.1197,-3.3824,0;6.1179,-.0272,0;6.8827,.6171,0;4.1512,7.9475,0;3.3864,7.3033,0;4.3055,3.6762,0;3.5407,3.0319,0;7.6503,-3.9664,0;8.2946,-4.7312,0;7.8965,1.9498,0;8.6612,2.5941,0;5.4736,.7376,0;6.2384,1.3819,0;4.7955,7.1828,0;4.0307,6.5385,0;4.9498,2.9115,0;4.185,2.2672,0;7.2522,2.7146,0;8.0169,3.3589,0;4.8293,1.5024,0;5.5941,2.1467,0;5.4398,6.418,0;4.675,5.7737,0;6.6079,3.4794,0;7.3726,4.1237,0;6.0841,5.6532,0;5.3193,5.0089,0;5.9636,4.2441,0;6.7284,4.8884,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;

Duplicates ChEBI187829_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187829_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187829_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187829_s0.sdf

Formula	C₃₆H₆₇O₁₃P
MW	738.89
InChIKey	RSJALIKBVQFDSK-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	117
Rotat_Bonds	38
Unbranched_Chain	14
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	6.33
logP	5.5498
PSA	219.32
MR	192.952
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-729.59088
PM7_Total_Energy_ev	-9346.48189
PM7_Electronic_Energy_ev	-111990.35083
PM7_Dipole_Debye	7.53974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	728.99
PM7_COSMO_Volue_cubic_ang	966.93
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	2.776044117647059
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] (~{Z})-pentadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/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/C36H67O13P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-16-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h11,13,28,31-36,39-43H,3-10,12,14-27H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C36H67O13P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-16-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h11,13,28,31-36,39-43H,3-10,12,14-27H2,1-2H3,(H,44,45)/b13-11-/t28-,31-,32-,33+,34+,35-,36-/m1/s1
AuxInfo	1/1/N:11,12,17,18,23,24,19,28,13,31,1,33,2,14,20,32,25,30,29,26,27,21,22,15,16,34,35,36,3,4,5,6,7,8,9,10,37,38,40,41,42,43,44,39,45,46,49,47,48,50/E:(32,33)(34,35)(40,41)(42,43)(44,45)/F:11,12,17,18,23,24,19,28,13,31,1,33,2,14,20,32,25,30,29,26,27,21,22,15,16,34,35,36,3,4,5,6,7,8,9,10,37,38,40,41,42,43,44,45,39,46,49,47,48,50/E:(32,33)(34,35)(40,41)(42,43)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25s27;s26;s28;s30;s31s32;;;s34s35;d3;d4;;s5;s6;s7;s8;s9;;s3s34;s4s36;s10;s35;d39s45s48s49;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;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;s40;s41;s42;s43;s44;s45;/rC:7.4487,-2.1749,0;7.7889,-1.2346,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.4429,-5.6374,0;9.5674,.7424,0;8.093,-2.9397,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;7.2077,-4.9931,0;8.9231,1.5072,0;8.7373,-3.7045,0;6.5003,.295,0;3.7688,7.6254,0;3.9231,3.3541,0;7.9725,-4.3488,0;8.2788,2.272,0;5.856,1.0598,0;4.4131,6.8606,0;4.5674,2.5893,0;7.6346,3.0367,0;5.2117,1.8245,0;5.0574,6.0958,0;6.9903,3.8015,0;5.7017,5.3311,0;6.346,4.5663,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;6.9565,-2.2627,0;8.2811,-1.1468,0;-.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;6.7651,-6.0198,0;6.1208,-5.255,0;6.0605,-5.9595,0;9.9498,1.0645,0;9.185,.4202,0;9.8896,.36,0;8.4754,-2.6176,0;7.7106,-3.2619,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.5069,8.7123,0;3.6612,4.441,0;2.8964,3.7967,0;6.8856,-4.6107,0;7.5299,-5.3755,0;8.5408,1.185,0;9.3055,1.8293,0;9.0594,-4.0869,0;9.1197,-3.3824,0;6.1179,-.0272,0;6.8827,.6171,0;4.1512,7.9475,0;3.3864,7.3033,0;4.3055,3.6762,0;3.5407,3.0319,0;7.6503,-3.9664,0;8.2946,-4.7312,0;7.8965,1.9498,0;8.6612,2.5941,0;5.4736,.7376,0;6.2384,1.3819,0;4.7955,7.1828,0;4.0307,6.5385,0;4.9498,2.9115,0;4.185,2.2672,0;7.2522,2.7146,0;8.0169,3.3589,0;4.8293,1.5024,0;5.5941,2.1467,0;5.4398,6.418,0;4.675,5.7737,0;6.6079,3.4794,0;7.3726,4.1237,0;6.0841,5.6532,0;5.3193,5.0089,0;5.9636,4.2441,0;6.7284,4.8884,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
Duplicates	ChEBI187829_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187829_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187829_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187829_s0.sdf