CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185264_s0 (99907)

Formula C₃₉H₇₁O₁₃P

MW 778.96

InChIKey LQRNJFRWCIIHBH-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 124

Rotat_Bonds 40

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 6.75

logP 6.4961

PSA 219.32

MR 206.899

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -728.55058

PM7_Total_Energy_ev -9768.63139

PM7_Electronic_Energy_ev -121508.70418

PM7_Dipole_Debye 5.57401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 711.63

PM7_COSMO_Volue_cubic_ang 1048.22

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 2.7743210549744046

OPENEYE_Name [(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] (~{Z})-pentadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCC)CCCCC

Canonical_SMILES CCCCC/C=CCCCCCCCC(=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/C39H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h11-14,31,34-39,42-46H,3-10,15-30H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C39H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h11-14,31,34-39,42-46H,3-10,15-30H2,1-2H3,(H,47,48)/b13-11-,14-12-/t31-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/1/N:13,14,21,22,29,30,23,24,15,16,1,2,3,4,17,18,25,26,31,32,35,36,33,34,27,28,19,20,37,38,39,5,6,7,8,9,10,11,12,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:13,14,21,22,29,30,23,24,15,16,1,2,3,4,17,18,25,26,31,32,35,36,33,34,27,28,19,20,37,38,39,5,6,7,8,9,10,11,12,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s25;s26;s27;s28;s31s33;s32s34;;;s37s38;d5;d6;;s7;s8;s9;s10;s11;;s5s37;s6s39;s12;s38;d42s48s51s52;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;s38;s39;s43;s44;s45;s46;s47;s48;/rC:9.4183,12.5601,0;7.4487,-2.1749,0;8.4779,12.9002,0;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;13.2422,15.7815,0;6.4429,-5.6374,0;10.1831,13.2044,0;8.093,-2.9397,0;7.7132,12.2559,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;12.4774,15.1372,0;7.2077,-4.9931,0;10.9479,13.8487,0;8.7373,-3.7045,0;6.9484,11.6116,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;11.7126,14.4929,0;7.9725,-4.3488,0;6.1836,10.9674,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;5.4188,10.3231,0;5.2117,1.8245,0;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;9.5061,12.0678,0;6.9565,-2.2627,0;8.3902,13.3925,0;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;12.9201,16.1639,0;13.5644,15.3991,0;13.6246,16.1037,0;6.7651,-6.0198,0;6.1208,-5.255,0;6.0605,-5.9595,0;9.8609,13.5867,0;10.5052,12.822,0;8.4754,-2.6176,0;7.7106,-3.2619,0;8.0353,11.8736,0;7.391,12.6383,0;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;12.7996,14.7548,0;12.1553,15.5196,0;6.8856,-4.6107,0;7.5299,-5.3755,0;10.6257,14.231,0;11.27,13.4663,0;9.0594,-4.0869,0;9.1197,-3.3824,0;7.2705,11.2293,0;6.6262,11.994,0;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;12.0348,14.1106,0;11.3905,14.8753,0;7.6503,-3.9664,0;8.2946,-4.7312,0;6.5058,10.585,0;5.8615,11.3497,0;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;5.741,9.9407,0;5.0967,10.7055,0;4.8293,1.5024,0;5.5941,2.1467,0;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 ChEBI185264_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185264_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185264_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185264_s0.sdf

Formula	C₃₉H₇₁O₁₃P
MW	778.96
InChIKey	LQRNJFRWCIIHBH-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	124
Rotat_Bonds	40
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	6.75
logP	6.4961
PSA	219.32
MR	206.899
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-728.55058
PM7_Total_Energy_ev	-9768.63139
PM7_Electronic_Energy_ev	-121508.70418
PM7_Dipole_Debye	5.57401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	711.63
PM7_COSMO_Volue_cubic_ang	1048.22
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	2.7743210549744046
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] (~{Z})-pentadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCC)CCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=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/C39H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h11-14,31,34-39,42-46H,3-10,15-30H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C39H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h11-14,31,34-39,42-46H,3-10,15-30H2,1-2H3,(H,47,48)/b13-11-,14-12-/t31-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/1/N:13,14,21,22,29,30,23,24,15,16,1,2,3,4,17,18,25,26,31,32,35,36,33,34,27,28,19,20,37,38,39,5,6,7,8,9,10,11,12,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:13,14,21,22,29,30,23,24,15,16,1,2,3,4,17,18,25,26,31,32,35,36,33,34,27,28,19,20,37,38,39,5,6,7,8,9,10,11,12,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s25;s26;s27;s28;s31s33;s32s34;;;s37s38;d5;d6;;s7;s8;s9;s10;s11;;s5s37;s6s39;s12;s38;d42s48s51s52;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;s38;s39;s43;s44;s45;s46;s47;s48;/rC:9.4183,12.5601,0;7.4487,-2.1749,0;8.4779,12.9002,0;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;13.2422,15.7815,0;6.4429,-5.6374,0;10.1831,13.2044,0;8.093,-2.9397,0;7.7132,12.2559,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;12.4774,15.1372,0;7.2077,-4.9931,0;10.9479,13.8487,0;8.7373,-3.7045,0;6.9484,11.6116,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;11.7126,14.4929,0;7.9725,-4.3488,0;6.1836,10.9674,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;5.4188,10.3231,0;5.2117,1.8245,0;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;9.5061,12.0678,0;6.9565,-2.2627,0;8.3902,13.3925,0;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;12.9201,16.1639,0;13.5644,15.3991,0;13.6246,16.1037,0;6.7651,-6.0198,0;6.1208,-5.255,0;6.0605,-5.9595,0;9.8609,13.5867,0;10.5052,12.822,0;8.4754,-2.6176,0;7.7106,-3.2619,0;8.0353,11.8736,0;7.391,12.6383,0;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;12.7996,14.7548,0;12.1553,15.5196,0;6.8856,-4.6107,0;7.5299,-5.3755,0;10.6257,14.231,0;11.27,13.4663,0;9.0594,-4.0869,0;9.1197,-3.3824,0;7.2705,11.2293,0;6.6262,11.994,0;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;12.0348,14.1106,0;11.3905,14.8753,0;7.6503,-3.9664,0;8.2946,-4.7312,0;6.5058,10.585,0;5.8615,11.3497,0;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;5.741,9.9407,0;5.0967,10.7055,0;4.8293,1.5024,0;5.5941,2.1467,0;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	ChEBI185264_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185264_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185264_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185264_s0.sdf