CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187406_s0 (101829)

Formula C₂₇H₅₅O₁₁P

MW 586.7

InChIKey BDLQBUDICUCZRI-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 31

Unbranched_Chain 20

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.94

logP 2.9457

PSA 196.18

MR 149.84

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -631.34129

PM7_Total_Energy_ev -7487.6497

PM7_Electronic_Energy_ev -74024.56165

PM7_Dipole_Debye 6.68413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.853

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 605.36

PM7_COSMO_Volue_cubic_ang 759.76

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.853

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.8735890238681367

OPENEYE_Name [(2~{R})-2-hydroxy-3-octadecoxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

SMILES C1(C(C(C(C(C1O)O)OP(=O)(O)OCC(COCCCCCCCCCCCCCCCCCC)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C27H55O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-19-21(28)20-37-39(34,35)38-27-25(32)23(30)22(29)24(31)26(27)33/h21-33H,2-20H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C27H55O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-19-21(28)20-37-39(34,35)38-27-25(32)23(30)22(29)24(31)26(27)33/h21-33H,2-20H2,1H3,(H,34,35)/t21-,22-,23-,24+,25+,26-,27-/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,4,5,6,34,29,30,31,32,33,28,35,37,38,36,39/E:(23,24)(25,26)(30,31)(32,33)(34,35)/F:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,4,5,6,34,29,30,31,32,33,35,28,37,38,36,39/E:(23,24)(25,26)(30,31)(32,33)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;;s25s26;;s1;s2;s3;s4;s5;s27;;s6;s24s25;s26;d28s35s36s38;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;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;s29;s30;s31;s32;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16.3013,18.3587,0;15.5365,17.7144,0;14.7718,17.0701,0;14.007,16.4258,0;13.2422,15.7815,0;12.4774,15.1372,0;11.7126,14.4929,0;10.9479,13.8487,0;10.1831,13.2044,0;9.4183,12.5601,0;8.6535,11.9158,0;7.8888,11.2715,0;7.124,10.6272,0;6.3592,9.9829,0;5.5944,9.3386,0;4.8296,8.6943,0;4.0649,8.05,0;3.3001,7.4057,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;-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;1.65,4.7081,0;-1.9329,4.3047,0;-.6443,2.7752,0;2.5353,6.7614,0;-.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;15.9792,18.7411,0;16.6235,17.9763,0;16.6837,18.6809,0;15.8587,17.332,0;15.2144,18.0968,0;15.0939,16.6877,0;14.4496,17.4525,0;14.3291,16.0434,0;13.6848,16.8082,0;13.5643,15.3991,0;12.9201,16.1639,0;12.7996,14.7549,0;12.1553,15.5196,0;12.0348,14.1106,0;11.3905,14.8753,0;11.27,13.4663,0;10.6257,14.231,0;10.5052,12.822,0;9.8609,13.5868,0;9.7405,12.1777,0;9.0962,12.9425,0;8.9757,11.5334,0;8.3314,12.2982,0;8.2109,10.8891,0;7.5666,11.6539,0;7.4461,10.2448,0;6.8018,11.0096,0;6.6813,9.6005,0;6.0371,10.3653,0;5.9166,8.9562,0;5.2723,9.721,0;5.1518,8.3119,0;4.5075,9.0767,0;4.387,7.6676,0;3.7427,8.4324,0;3.6222,7.0233,0;2.9779,7.7881,0;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;2.1423,4.7959,0;-2.4251,4.2169,0;

Duplicates ChEBI187406_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187406_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187406_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187406_s0.sdf

Formula	C₂₇H₅₅O₁₁P
MW	586.7
InChIKey	BDLQBUDICUCZRI-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	31
Unbranched_Chain	20
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.94
logP	2.9457
PSA	196.18
MR	149.84
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-631.34129
PM7_Total_Energy_ev	-7487.6497
PM7_Electronic_Energy_ev	-74024.56165
PM7_Dipole_Debye	6.68413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.853
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	605.36
PM7_COSMO_Volue_cubic_ang	759.76
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.853
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.8735890238681367
OPENEYE_Name	[(2~{R})-2-hydroxy-3-octadecoxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES	C1(C(C(C(C(C1O)O)OP(=O)(O)OCC(COCCCCCCCCCCCCCCCCCC)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C27H55O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-19-21(28)20-37-39(34,35)38-27-25(32)23(30)22(29)24(31)26(27)33/h21-33H,2-20H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C27H55O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-19-21(28)20-37-39(34,35)38-27-25(32)23(30)22(29)24(31)26(27)33/h21-33H,2-20H2,1H3,(H,34,35)/t21-,22-,23-,24+,25+,26-,27-/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,4,5,6,34,29,30,31,32,33,28,35,37,38,36,39/E:(23,24)(25,26)(30,31)(32,33)(34,35)/F:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,4,5,6,34,29,30,31,32,33,35,28,37,38,36,39/E:(23,24)(25,26)(30,31)(32,33)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;;s25s26;;s1;s2;s3;s4;s5;s27;;s6;s24s25;s26;d28s35s36s38;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;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;s29;s30;s31;s32;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16.3013,18.3587,0;15.5365,17.7144,0;14.7718,17.0701,0;14.007,16.4258,0;13.2422,15.7815,0;12.4774,15.1372,0;11.7126,14.4929,0;10.9479,13.8487,0;10.1831,13.2044,0;9.4183,12.5601,0;8.6535,11.9158,0;7.8888,11.2715,0;7.124,10.6272,0;6.3592,9.9829,0;5.5944,9.3386,0;4.8296,8.6943,0;4.0649,8.05,0;3.3001,7.4057,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;-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;1.65,4.7081,0;-1.9329,4.3047,0;-.6443,2.7752,0;2.5353,6.7614,0;-.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;15.9792,18.7411,0;16.6235,17.9763,0;16.6837,18.6809,0;15.8587,17.332,0;15.2144,18.0968,0;15.0939,16.6877,0;14.4496,17.4525,0;14.3291,16.0434,0;13.6848,16.8082,0;13.5643,15.3991,0;12.9201,16.1639,0;12.7996,14.7549,0;12.1553,15.5196,0;12.0348,14.1106,0;11.3905,14.8753,0;11.27,13.4663,0;10.6257,14.231,0;10.5052,12.822,0;9.8609,13.5868,0;9.7405,12.1777,0;9.0962,12.9425,0;8.9757,11.5334,0;8.3314,12.2982,0;8.2109,10.8891,0;7.5666,11.6539,0;7.4461,10.2448,0;6.8018,11.0096,0;6.6813,9.6005,0;6.0371,10.3653,0;5.9166,8.9562,0;5.2723,9.721,0;5.1518,8.3119,0;4.5075,9.0767,0;4.387,7.6676,0;3.7427,8.4324,0;3.6222,7.0233,0;2.9779,7.7881,0;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;2.1423,4.7959,0;-2.4251,4.2169,0;
Duplicates	ChEBI187406_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187406_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187406_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187406_s0.sdf