CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187354_s0 (101783)

Formula C₄₂H₇₉O₁₃P

MW 823.05

InChIKey KPQRTKDKNPPIPW-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 56

Number_Rings 1

Number_Bonds 135

Rotat_Bonds 44

Unbranched_Chain 19

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 9.3

logP 7.8904

PSA 219.32

MR 221.794

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -768.25676

PM7_Total_Energy_ev -10246.23386

PM7_Electronic_Energy_ev -139165.57186

PM7_Dipole_Debye 8.58226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 764.41

PM7_COSMO_Volue_cubic_ang 1127.13

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.7515274810858923

OPENEYE_Name [(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (~{Z})-icos-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)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/C42H79O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h16-17,34,37-42,45-49H,3-15,18-33H2,1-2H3,(H,50,51)/f/h50H

InChI_3D 1S/C42H79O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h16-17,34,37-42,45-49H,3-15,18-33H2,1-2H3,(H,50,51)/b17-16-/t34-,37-,38-,39+,40+,41-,42-/m1/s1

AuxInfo 1/1/N:11,12,17,18,23,24,29,30,31,35,25,38,19,39,13,1,2,14,20,26,32,37,36,33,34,27,28,21,22,15,16,40,41,42,3,4,5,6,7,8,9,10,43,44,46,47,48,49,50,45,51,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)(50,51)/F:11,12,17,18,23,24,29,30,31,35,25,38,19,39,13,1,2,14,20,26,32,37,36,33,34,27,28,21,22,15,16,40,41,42,3,4,5,6,7,8,9,10,43,44,46,47,48,49,50,51,45,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26;s27;s28;s30;s32s34;s33;s35;s37s38;;;s40s41;d3;d4;;s5;s6;s7;s8;s9;;s3s40;s4s42;s10;s41;d45s51s54s55;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s46;s47;s48;s49;s50;s51;/rC:8.7373,-3.7045,0;9.0774,-2.7641,0;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;4.0281,-8.9793,0;11.5371,15.4774,0;9.3816,-4.4693,0;8.4331,-1.9994,0;3.1245,8.3902,0;3.2788,4.1189,0;4.7929,-8.335,0;10.7723,14.8331,0;8.6168,-5.1136,0;7.7889,-1.2346,0;3.8893,9.0345,0;3.9231,3.3541,0;5.5577,-7.6907,0;10.0075,14.1888,0;7.852,-5.7579,0;7.1446,-.4698,0;4.6541,9.6788,0;4.5674,2.5893,0;6.3225,-7.0465,0;9.2427,13.5445,0;7.0872,-6.4022,0;6.5003,.295,0;5.4188,10.3231,0;5.2117,1.8245,0;8.478,12.9002,0;5.856,1.0598,0;6.1836,10.9674,0;7.7132,12.2559,0;6.9484,11.6116,0;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;8.245,-3.7923,0;9.5697,-2.6763,0;-.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;4.3503,-9.3617,0;3.706,-8.5969,0;3.6457,-9.3015,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;9.7037,-4.8517,0;9.764,-4.1471,0;8.0508,-2.3215,0;8.8155,-1.6772,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;4.4707,-7.9527,0;5.115,-8.7174,0;10.4501,15.2155,0;11.0944,14.4507,0;8.9389,-5.496,0;8.2946,-4.7312,0;7.4065,-1.5567,0;8.1712,-.9124,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;5.2355,-7.3084,0;5.8798,-8.0731,0;9.6854,14.5712,0;10.3297,13.8064,0;8.1742,-6.1403,0;7.5299,-5.3755,0;6.7622,-.792,0;7.5269,-.1477,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;6.0003,-6.6641,0;6.6446,-7.4288,0;8.9206,13.9269,0;9.5649,13.1621,0;7.4094,-6.7846,0;6.7651,-6.0198,0;6.1179,-.0272,0;6.8827,.6171,0;5.0967,10.7055,0;5.741,9.9407,0;5.5941,2.1467,0;4.8293,1.5024,0;8.1558,13.2826,0;8.8001,12.5178,0;5.4736,.7376,0;6.2384,1.3819,0;5.8615,11.3497,0;6.5058,10.585,0;7.391,12.6383,0;8.0353,11.8736,0;6.6262,11.994,0;7.2705,11.2293,0;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 ChEBI187354_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187354_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187354_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187354_s0.sdf

Formula	C₄₂H₇₉O₁₃P
MW	823.05
InChIKey	KPQRTKDKNPPIPW-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	56
Number_Rings	1
Number_Bonds	135
Rotat_Bonds	44
Unbranched_Chain	19
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	9.3
logP	7.8904
PSA	219.32
MR	221.794
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-768.25676
PM7_Total_Energy_ev	-10246.23386
PM7_Electronic_Energy_ev	-139165.57186
PM7_Dipole_Debye	8.58226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	764.41
PM7_COSMO_Volue_cubic_ang	1127.13
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.7515274810858923
OPENEYE_Name	[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (~{Z})-icos-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)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/C42H79O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h16-17,34,37-42,45-49H,3-15,18-33H2,1-2H3,(H,50,51)/f/h50H
InChI_3D	1S/C42H79O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h16-17,34,37-42,45-49H,3-15,18-33H2,1-2H3,(H,50,51)/b17-16-/t34-,37-,38-,39+,40+,41-,42-/m1/s1
AuxInfo	1/1/N:11,12,17,18,23,24,29,30,31,35,25,38,19,39,13,1,2,14,20,26,32,37,36,33,34,27,28,21,22,15,16,40,41,42,3,4,5,6,7,8,9,10,43,44,46,47,48,49,50,45,51,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)(50,51)/F:11,12,17,18,23,24,29,30,31,35,25,38,19,39,13,1,2,14,20,26,32,37,36,33,34,27,28,21,22,15,16,40,41,42,3,4,5,6,7,8,9,10,43,44,46,47,48,49,50,51,45,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26;s27;s28;s30;s32s34;s33;s35;s37s38;;;s40s41;d3;d4;;s5;s6;s7;s8;s9;;s3s40;s4s42;s10;s41;d45s51s54s55;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s46;s47;s48;s49;s50;s51;/rC:8.7373,-3.7045,0;9.0774,-2.7641,0;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;4.0281,-8.9793,0;11.5371,15.4774,0;9.3816,-4.4693,0;8.4331,-1.9994,0;3.1245,8.3902,0;3.2788,4.1189,0;4.7929,-8.335,0;10.7723,14.8331,0;8.6168,-5.1136,0;7.7889,-1.2346,0;3.8893,9.0345,0;3.9231,3.3541,0;5.5577,-7.6907,0;10.0075,14.1888,0;7.852,-5.7579,0;7.1446,-.4698,0;4.6541,9.6788,0;4.5674,2.5893,0;6.3225,-7.0465,0;9.2427,13.5445,0;7.0872,-6.4022,0;6.5003,.295,0;5.4188,10.3231,0;5.2117,1.8245,0;8.478,12.9002,0;5.856,1.0598,0;6.1836,10.9674,0;7.7132,12.2559,0;6.9484,11.6116,0;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;8.245,-3.7923,0;9.5697,-2.6763,0;-.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;4.3503,-9.3617,0;3.706,-8.5969,0;3.6457,-9.3015,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;9.7037,-4.8517,0;9.764,-4.1471,0;8.0508,-2.3215,0;8.8155,-1.6772,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;4.4707,-7.9527,0;5.115,-8.7174,0;10.4501,15.2155,0;11.0944,14.4507,0;8.9389,-5.496,0;8.2946,-4.7312,0;7.4065,-1.5567,0;8.1712,-.9124,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;5.2355,-7.3084,0;5.8798,-8.0731,0;9.6854,14.5712,0;10.3297,13.8064,0;8.1742,-6.1403,0;7.5299,-5.3755,0;6.7622,-.792,0;7.5269,-.1477,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;6.0003,-6.6641,0;6.6446,-7.4288,0;8.9206,13.9269,0;9.5649,13.1621,0;7.4094,-6.7846,0;6.7651,-6.0198,0;6.1179,-.0272,0;6.8827,.6171,0;5.0967,10.7055,0;5.741,9.9407,0;5.5941,2.1467,0;4.8293,1.5024,0;8.1558,13.2826,0;8.8001,12.5178,0;5.4736,.7376,0;6.2384,1.3819,0;5.8615,11.3497,0;6.5058,10.585,0;7.391,12.6383,0;8.0353,11.8736,0;6.6262,11.994,0;7.2705,11.2293,0;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	ChEBI187354_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187354_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187354_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187354_s0.sdf