CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186502_s0 (101025)

Formula C₃₈H₇₁O₁₃P

MW 766.94

InChIKey WHYVWZDMJFMEHM-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 52

Number_Rings 1

Number_Bonds 123

Rotat_Bonds 40

Unbranched_Chain 15

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 7.32

logP 6.33

PSA 219.32

MR 202.566

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -748.6009

PM7_Total_Energy_ev -9646.3734

PM7_Electronic_Energy_ev -126487.86764

PM7_Dipole_Debye 7.80121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 689.55

PM7_COSMO_Volue_cubic_ang 1005.23

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.7697584453828203

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})-hexadec-9-enoate

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

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)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/C38H71O13P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-14-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h13,15,30,33-38,41-45H,3-12,14,16-29H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C38H71O13P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-14-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h13,15,30,33-38,41-45H,3-12,14,16-29H2,1-2H3,(H,46,47)/b15-13-/t30-,33-,34-,35+,36+,37-,38-/m1/s1

AuxInfo 1/1/N:11,12,17,18,23,24,25,29,19,32,13,34,1,35,2,14,20,33,26,31,30,27,28,21,22,15,16,36,37,38,3,4,5,6,7,8,9,10,39,40,42,43,44,45,46,41,47,48,51,49,50,52/E:(34,35)(36,37)(42,43)(44,45)(46,47)/F:11,12,17,18,23,24,25,29,19,32,13,34,1,35,2,14,20,33,26,31,30,27,28,21,22,15,16,36,37,38,3,4,5,6,7,8,9,10,39,40,42,43,44,45,46,47,41,48,51,49,50,52/E:(34,35)(36,37)(42,43)(44,45)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s28;s27;s29;s31;s32;s33s34;;;s36s37;d3;d4;;s5;s6;s7;s8;s9;;s3s36;s4s38;s10;s37;d41s47s50s51;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;s42;s43;s44;s45;s46;s47;/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;1.5419,-3.2285,0;11.5371,15.4774,0;6.4642,-2.3505,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;2.5264,-3.0529,0;10.7723,14.8331,0;5.4798,-2.5261,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;3.5108,-2.8773,0;10.0075,14.1888,0;4.4953,-2.7017,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;9.2427,13.5445,0;5.2117,1.8245,0;5.4188,10.3231,0;8.478,12.9002,0;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;7.7708,-2.5573,0;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;1.6297,-3.7207,0;1.4541,-2.7362,0;1.0497,-3.3163,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;6.3764,-1.8583,0;6.552,-2.8428,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;2.4386,-2.5606,0;2.6142,-3.5451,0;10.4501,15.2155,0;11.0944,14.4507,0;5.392,-2.0339,0;5.5675,-3.0184,0;6.1179,-.0272,0;6.8827,.6171,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;3.5986,-3.3695,0;3.423,-2.3851,0;9.6854,14.5712,0;10.3297,13.8064,0;4.4075,-2.2095,0;4.5831,-3.1939,0;5.4736,.7376,0;6.2384,1.3819,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;8.9206,13.9269,0;9.5649,13.1621,0;4.8293,1.5024,0;5.5941,2.1467,0;5.0967,10.7055,0;5.741,9.9407,0;8.1558,13.2826,0;8.8001,12.5178,0;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 ChEBI186502_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186502_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186502_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186502_s0.sdf

Formula	C₃₈H₇₁O₁₃P
MW	766.94
InChIKey	WHYVWZDMJFMEHM-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	52
Number_Rings	1
Number_Bonds	123
Rotat_Bonds	40
Unbranched_Chain	15
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	7.32
logP	6.33
PSA	219.32
MR	202.566
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-748.6009
PM7_Total_Energy_ev	-9646.3734
PM7_Electronic_Energy_ev	-126487.86764
PM7_Dipole_Debye	7.80121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	689.55
PM7_COSMO_Volue_cubic_ang	1005.23
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.7697584453828203
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})-hexadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)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/C38H71O13P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-14-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h13,15,30,33-38,41-45H,3-12,14,16-29H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C38H71O13P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-14-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h13,15,30,33-38,41-45H,3-12,14,16-29H2,1-2H3,(H,46,47)/b15-13-/t30-,33-,34-,35+,36+,37-,38-/m1/s1
AuxInfo	1/1/N:11,12,17,18,23,24,25,29,19,32,13,34,1,35,2,14,20,33,26,31,30,27,28,21,22,15,16,36,37,38,3,4,5,6,7,8,9,10,39,40,42,43,44,45,46,41,47,48,51,49,50,52/E:(34,35)(36,37)(42,43)(44,45)(46,47)/F:11,12,17,18,23,24,25,29,19,32,13,34,1,35,2,14,20,33,26,31,30,27,28,21,22,15,16,36,37,38,3,4,5,6,7,8,9,10,39,40,42,43,44,45,46,47,41,48,51,49,50,52/E:(34,35)(36,37)(42,43)(44,45)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s28;s27;s29;s31;s32;s33s34;;;s36s37;d3;d4;;s5;s6;s7;s8;s9;;s3s36;s4s38;s10;s37;d41s47s50s51;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;s42;s43;s44;s45;s46;s47;/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;1.5419,-3.2285,0;11.5371,15.4774,0;6.4642,-2.3505,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;2.5264,-3.0529,0;10.7723,14.8331,0;5.4798,-2.5261,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;3.5108,-2.8773,0;10.0075,14.1888,0;4.4953,-2.7017,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;9.2427,13.5445,0;5.2117,1.8245,0;5.4188,10.3231,0;8.478,12.9002,0;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;7.7708,-2.5573,0;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;1.6297,-3.7207,0;1.4541,-2.7362,0;1.0497,-3.3163,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;6.3764,-1.8583,0;6.552,-2.8428,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;2.4386,-2.5606,0;2.6142,-3.5451,0;10.4501,15.2155,0;11.0944,14.4507,0;5.392,-2.0339,0;5.5675,-3.0184,0;6.1179,-.0272,0;6.8827,.6171,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;3.5986,-3.3695,0;3.423,-2.3851,0;9.6854,14.5712,0;10.3297,13.8064,0;4.4075,-2.2095,0;4.5831,-3.1939,0;5.4736,.7376,0;6.2384,1.3819,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;8.9206,13.9269,0;9.5649,13.1621,0;4.8293,1.5024,0;5.5941,2.1467,0;5.0967,10.7055,0;5.741,9.9407,0;8.1558,13.2826,0;8.8001,12.5178,0;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	ChEBI186502_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186502_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186502_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186502_s0.sdf