CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184884_s0 (99571)

Formula C₃₉H₇₅O₁₃P

MW 782.99

InChIKey HMPNDYRUJRVXDG-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 128

Rotat_Bonds 42

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 8.88

logP 6.9441

PSA 219.32

MR 207.847

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -779.63342

PM7_Total_Energy_ev -9824.17342

PM7_Electronic_Energy_ev -123674.59513

PM7_Dipole_Debye 3.86149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.128

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 740.58

PM7_COSMO_Volue_cubic_ang 1038.18

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 10.128

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -5.436

PM7_Electronigativity_ev 5.436

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 3.148987212276215

OPENEYE_Name [(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-tridecanoyloxy-propyl] heptadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCC)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/C39H75O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h31,34-39,42-46H,3-30H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C39H75O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h31,34-39,42-46H,3-30H2,1-2H3,(H,47,48)/t31-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,33,32,35,36,34,31,28,27,23,24,19,20,15,16,11,12,37,38,39,1,2,3,4,5,6,7,8,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:10,9,14,13,18,17,22,21,26,25,30,29,33,32,35,36,34,31,28,27,23,24,19,20,15,16,11,12,37,38,39,1,2,3,4,5,6,7,8,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;s30;s31;s33;s34s35;;;s37s38;d1;d2;;s3;s4;s5;s6;s7;;s1s37;s2s39;s8;s38;d42s48s51s52;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;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;s43;s44;s45;s46;s47;s48;/rC: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;1.9116,-3.5708,0;14.5962,18.0546,0;3.1245,8.3902,0;3.2788,4.1189,0;2.6764,-2.9265,0;13.8314,17.4103,0;3.8893,9.0345,0;3.9231,3.3541,0;3.4412,-2.2822,0;13.0666,16.766,0;4.6541,9.6788,0;4.5674,2.5893,0;4.2059,-1.6379,0;12.3018,16.1217,0;5.4188,10.3231,0;5.2117,1.8245,0;4.9707,-.9936,0;11.5371,15.4774,0;6.1836,10.9674,0;5.856,1.0598,0;5.7355,-.3493,0;10.7723,14.8331,0;6.9484,11.6116,0;6.5003,.295,0;10.0075,14.1888,0;7.7132,12.2559,0;9.2427,13.5445,0;8.478,12.9002,0;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;-.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;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;14.274,18.437,0;14.9183,17.6722,0;14.9786,18.3767,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;2.9985,-3.3089,0;2.3542,-2.5441,0;14.1536,17.0279,0;13.5093,17.7927,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;3.7633,-2.6646,0;3.119,-1.8998,0;13.3888,16.3836,0;12.7445,17.1484,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;3.8838,-1.2555,0;4.5281,-2.0203,0;12.624,15.7393,0;11.9797,16.5041,0;5.0967,10.7055,0;5.741,9.9407,0;5.5941,2.1467,0;4.8293,1.5024,0;4.6486,-.6112,0;5.2929,-1.376,0;11.8592,15.095,0;11.2149,15.8598,0;5.8615,11.3497,0;6.5058,10.585,0;6.2384,1.3819,0;5.4736,.7376,0;5.4133,.0331,0;6.0576,-.7317,0;11.0944,14.4507,0;10.4501,15.2155,0;6.6262,11.994,0;7.2705,11.2293,0;6.8224,-.0874,0;6.8827,.6171,0;10.3297,13.8064,0;9.6854,14.5712,0;7.391,12.6383,0;8.0353,11.8736,0;9.5649,13.1621,0;8.9206,13.9269,0;8.1558,13.2826,0;8.8001,12.5178,0;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 ChEBI184884_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184884_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184884_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184884_s0.sdf

Formula	C₃₉H₇₅O₁₃P
MW	782.99
InChIKey	HMPNDYRUJRVXDG-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	128
Rotat_Bonds	42
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	8.88
logP	6.9441
PSA	219.32
MR	207.847
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-779.63342
PM7_Total_Energy_ev	-9824.17342
PM7_Electronic_Energy_ev	-123674.59513
PM7_Dipole_Debye	3.86149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.128
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	740.58
PM7_COSMO_Volue_cubic_ang	1038.18
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	10.128
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-5.436
PM7_Electronigativity_ev	5.436
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	3.148987212276215
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-tridecanoyloxy-propyl] heptadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCC)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/C39H75O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h31,34-39,42-46H,3-30H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C39H75O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h31,34-39,42-46H,3-30H2,1-2H3,(H,47,48)/t31-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,33,32,35,36,34,31,28,27,23,24,19,20,15,16,11,12,37,38,39,1,2,3,4,5,6,7,8,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:10,9,14,13,18,17,22,21,26,25,30,29,33,32,35,36,34,31,28,27,23,24,19,20,15,16,11,12,37,38,39,1,2,3,4,5,6,7,8,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;s30;s31;s33;s34s35;;;s37s38;d1;d2;;s3;s4;s5;s6;s7;;s1s37;s2s39;s8;s38;d42s48s51s52;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;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;s43;s44;s45;s46;s47;s48;/rC: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;1.9116,-3.5708,0;14.5962,18.0546,0;3.1245,8.3902,0;3.2788,4.1189,0;2.6764,-2.9265,0;13.8314,17.4103,0;3.8893,9.0345,0;3.9231,3.3541,0;3.4412,-2.2822,0;13.0666,16.766,0;4.6541,9.6788,0;4.5674,2.5893,0;4.2059,-1.6379,0;12.3018,16.1217,0;5.4188,10.3231,0;5.2117,1.8245,0;4.9707,-.9936,0;11.5371,15.4774,0;6.1836,10.9674,0;5.856,1.0598,0;5.7355,-.3493,0;10.7723,14.8331,0;6.9484,11.6116,0;6.5003,.295,0;10.0075,14.1888,0;7.7132,12.2559,0;9.2427,13.5445,0;8.478,12.9002,0;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;-.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;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;14.274,18.437,0;14.9183,17.6722,0;14.9786,18.3767,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;2.9985,-3.3089,0;2.3542,-2.5441,0;14.1536,17.0279,0;13.5093,17.7927,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;3.7633,-2.6646,0;3.119,-1.8998,0;13.3888,16.3836,0;12.7445,17.1484,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;3.8838,-1.2555,0;4.5281,-2.0203,0;12.624,15.7393,0;11.9797,16.5041,0;5.0967,10.7055,0;5.741,9.9407,0;5.5941,2.1467,0;4.8293,1.5024,0;4.6486,-.6112,0;5.2929,-1.376,0;11.8592,15.095,0;11.2149,15.8598,0;5.8615,11.3497,0;6.5058,10.585,0;6.2384,1.3819,0;5.4736,.7376,0;5.4133,.0331,0;6.0576,-.7317,0;11.0944,14.4507,0;10.4501,15.2155,0;6.6262,11.994,0;7.2705,11.2293,0;6.8224,-.0874,0;6.8827,.6171,0;10.3297,13.8064,0;9.6854,14.5712,0;7.391,12.6383,0;8.0353,11.8736,0;9.5649,13.1621,0;8.9206,13.9269,0;8.1558,13.2826,0;8.8001,12.5178,0;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	ChEBI184884_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184884_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184884_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184884_s0.sdf