CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185187_s0 (99845)

Formula C₂₇H₅₃O₁₁P

MW 584.68

InChIKey VQWOKPHLVOSHNB-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 92

Rotat_Bonds 30

Unbranched_Chain 20

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.37

logP 3.0693

PSA 196.18

MR 149.366

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -607.10092

PM7_Total_Energy_ev -7459.71909

PM7_Electronic_Energy_ev -79364.35695

PM7_Dipole_Debye 2.86949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 556.18

PM7_COSMO_Volue_cubic_ang 748.59

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -5.263

PM7_Electronigativity_ev 5.263

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 3.2811145463160387

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(~{Z})-octadec-1-enoxy]propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

SMILES C(=COCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC/C=COC[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/C27H53O11P/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/h17-18,21-33H,2-16,19-20H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C27H53O11P/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/h17-18,21-33H,2-16,19-20H2,1H3,(H,34,35)/b18-17-/t21-,22-,23-,24+,25+,26-,27-/m1/s1

AuxInfo 1/1/N:9,11,13,15,17,19,21,23,24,22,20,18,16,14,12,10,1,2,25,26,27,3,4,5,6,7,8,34,29,30,31,32,33,28,35,36,38,37,39/E:(23,24)(25,26)(30,31)(32,33)(34,35)/F:9,11,13,15,17,19,21,23,24,22,20,18,16,14,12,10,1,2,25,26,27,3,4,5,6,7,8,34,29,30,31,32,33,35,28,36,38,37,39/E:(23,24)(25,26)(30,31)(32,33)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;s6s7;;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;;s25s26;;s3;s4;s5;s6;s7;s27;;s2s25;s8;s26;d28s35s37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;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:4.2404,7.0655,0;3.4757,6.4213,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;19.2863,1.6228,0;5.1808,6.7254,0;18.3459,1.963,0;6.1212,6.3852,0;17.4055,2.3032,0;7.0615,6.045,0;16.4652,2.6433,0;8.0019,5.7049,0;15.5248,2.9835,0;8.9423,5.3647,0;14.5844,3.3237,0;9.8826,5.0245,0;13.6441,3.6638,0;10.823,4.6843,0;12.7037,4.004,0;11.7634,4.3442,0;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;2.5353,6.7614,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;4.1527,7.5578,0;3.5635,5.929,0;-.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;19.1162,1.1526,0;19.4564,2.093,0;19.7564,1.4527,0;5.0107,6.2552,0;5.3509,7.1956,0;18.516,2.4332,0;18.1758,1.4928,0;5.9511,5.915,0;6.2913,6.8554,0;17.5756,2.7733,0;17.2355,1.833,0;6.8915,5.5749,0;7.2316,6.5152,0;16.6353,3.1135,0;16.2951,2.1731,0;7.8318,5.2347,0;8.172,6.175,0;15.6949,3.4537,0;15.3547,2.5133,0;8.7722,4.8945,0;9.1124,5.8349,0;14.7545,3.7938,0;14.4144,2.8535,0;9.7125,4.5543,0;10.0527,5.4947,0;13.8142,4.134,0;13.474,3.1937,0;10.6529,4.2142,0;10.9931,5.1545,0;12.8738,4.4742,0;12.5336,3.5338,0;11.5933,3.874,0;11.9334,4.8144,0;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 ChEBI185187_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185187_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185187_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185187_s0.sdf

Formula	C₂₇H₅₃O₁₁P
MW	584.68
InChIKey	VQWOKPHLVOSHNB-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	92
Rotat_Bonds	30
Unbranched_Chain	20
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.37
logP	3.0693
PSA	196.18
MR	149.366
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-607.10092
PM7_Total_Energy_ev	-7459.71909
PM7_Electronic_Energy_ev	-79364.35695
PM7_Dipole_Debye	2.86949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	556.18
PM7_COSMO_Volue_cubic_ang	748.59
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-5.263
PM7_Electronigativity_ev	5.263
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	3.2811145463160387
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(~{Z})-octadec-1-enoxy]propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES	C(=COCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[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/C27H53O11P/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/h17-18,21-33H,2-16,19-20H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C27H53O11P/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/h17-18,21-33H,2-16,19-20H2,1H3,(H,34,35)/b18-17-/t21-,22-,23-,24+,25+,26-,27-/m1/s1
AuxInfo	1/1/N:9,11,13,15,17,19,21,23,24,22,20,18,16,14,12,10,1,2,25,26,27,3,4,5,6,7,8,34,29,30,31,32,33,28,35,36,38,37,39/E:(23,24)(25,26)(30,31)(32,33)(34,35)/F:9,11,13,15,17,19,21,23,24,22,20,18,16,14,12,10,1,2,25,26,27,3,4,5,6,7,8,34,29,30,31,32,33,35,28,36,38,37,39/E:(23,24)(25,26)(30,31)(32,33)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;s6s7;;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;;s25s26;;s3;s4;s5;s6;s7;s27;;s2s25;s8;s26;d28s35s37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;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:4.2404,7.0655,0;3.4757,6.4213,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;19.2863,1.6228,0;5.1808,6.7254,0;18.3459,1.963,0;6.1212,6.3852,0;17.4055,2.3032,0;7.0615,6.045,0;16.4652,2.6433,0;8.0019,5.7049,0;15.5248,2.9835,0;8.9423,5.3647,0;14.5844,3.3237,0;9.8826,5.0245,0;13.6441,3.6638,0;10.823,4.6843,0;12.7037,4.004,0;11.7634,4.3442,0;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;2.5353,6.7614,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;4.1527,7.5578,0;3.5635,5.929,0;-.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;19.1162,1.1526,0;19.4564,2.093,0;19.7564,1.4527,0;5.0107,6.2552,0;5.3509,7.1956,0;18.516,2.4332,0;18.1758,1.4928,0;5.9511,5.915,0;6.2913,6.8554,0;17.5756,2.7733,0;17.2355,1.833,0;6.8915,5.5749,0;7.2316,6.5152,0;16.6353,3.1135,0;16.2951,2.1731,0;7.8318,5.2347,0;8.172,6.175,0;15.6949,3.4537,0;15.3547,2.5133,0;8.7722,4.8945,0;9.1124,5.8349,0;14.7545,3.7938,0;14.4144,2.8535,0;9.7125,4.5543,0;10.0527,5.4947,0;13.8142,4.134,0;13.474,3.1937,0;10.6529,4.2142,0;10.9931,5.1545,0;12.8738,4.4742,0;12.5336,3.5338,0;11.5933,3.874,0;11.9334,4.8144,0;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	ChEBI185187_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185187_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185187_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185187_s0.sdf