CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195487_s0 (108554)

Formula C₂₇H₅₀O₁₂P

MW 597.66

InChIKey ILUXUYQKWSBQGI-FTTMBPTMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 91

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 91

Rotat_Bonds 30

Unbranched_Chain 17

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.64

logP 2.2483

PSA 213.25

MR 149.566

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -716.53046

PM7_Total_Energy_ev -7717.80404

PM7_Electronic_Energy_ev -82922.94385

PM7_Dipole_Debye 5.06977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.222

PM7_LUMO_Energy_ev 3.138

PM7_COSMO_Area_square_ang 553.49

PM7_COSMO_Volue_cubic_ang 749.26

PM7_Electron_Affinity_ev -3.138

PM7_Ionization_Energy_ev 6.222

PM7_Energy_Gap_ev 9.36

PM7_Global_Hardness_ev 4.68

PM7_Global_Softness_ev 0.21367521367521367

PM7_Chemical_Potential_ev -1.542

PM7_Electronigativity_ev 1.542

PM7_Back_Donation_Energy_ev -1.17

PM7_Electrophilicity_ev 0.25403461538461536

OPENEYE_Name [(2~{R})-3-hydroxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC(CO)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)O[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)CO

InChI 1/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/p-1/fC27H50O12P/q-1

InChI_3D 1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/b10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1

AuxInfo 1/1/N:10,14,18,22,24,20,16,12,2,1,11,15,19,23,21,17,13,25,26,27,3,4,5,6,7,8,9,36,29,31,32,33,34,35,28,30,39,37,38,40/E:(23,24)(25,26)(31,32)(33,34)(35,36)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;;;s25s26;;d3;;s4;s5;s6;s7;s8;s25;s3s27;s9;s26;s28d30s38s39;s1;s2;s4;s5;s6;s7;s8;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;s31;s32;s33;s34;s35;s36;/rC:3.0027,13.191,0;3.9431,12.8508,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;10.0613,18.0052,0;2.238,12.5467,0;4.7079,13.4951,0;-2.3507,8.6809,0;9.2965,17.3609,0;1.4732,11.9024,0;5.4727,14.1394,0;-1.5859,9.3252,0;8.5318,16.7166,0;.7084,11.2581,0;6.2374,14.7837,0;-.8212,9.9695,0;7.767,16.0723,0;-.0564,10.6138,0;7.0022,15.428,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-1.007,4.7578,0;-4.0559,8.3768,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;2.9149,13.6832,0;4.0309,12.3586,0;-.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;9.7392,18.3876,0;10.3835,17.6228,0;10.4437,18.3273,0;2.5601,12.1643,0;1.9158,12.9291,0;4.3857,13.8775,0;5.03,13.1127,0;-2.6729,9.0633,0;-2.0286,8.2985,0;9.6187,16.9785,0;8.9744,17.7433,0;1.7953,11.52,0;1.151,12.2848,0;5.1505,14.5218,0;5.7948,13.757,0;-1.9081,9.7076,0;-1.2638,8.9428,0;8.8539,16.3342,0;8.2096,17.099,0;1.0305,10.8757,0;.3863,11.6405,0;5.9153,15.1661,0;6.5596,14.4013,0;-1.1433,10.3519,0;-.499,9.5871,0;8.0891,15.6899,0;7.4448,16.4547,0;.2658,10.2314,0;-.3785,10.9962,0;6.6801,15.8104,0;7.3244,15.0456,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-5.4855,7.8496,0;

Duplicates ChEBI195487_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195487_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195487_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195487_s0.sdf

Formula	C₂₇H₅₀O₁₂P
MW	597.66
InChIKey	ILUXUYQKWSBQGI-FTTMBPTMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	91
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	91
Rotat_Bonds	30
Unbranched_Chain	17
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.64
logP	2.2483
PSA	213.25
MR	149.566
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-716.53046
PM7_Total_Energy_ev	-7717.80404
PM7_Electronic_Energy_ev	-82922.94385
PM7_Dipole_Debye	5.06977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.222
PM7_LUMO_Energy_ev	3.138
PM7_COSMO_Area_square_ang	553.49
PM7_COSMO_Volue_cubic_ang	749.26
PM7_Electron_Affinity_ev	-3.138
PM7_Ionization_Energy_ev	6.222
PM7_Energy_Gap_ev	9.36
PM7_Global_Hardness_ev	4.68
PM7_Global_Softness_ev	0.21367521367521367
PM7_Chemical_Potential_ev	-1.542
PM7_Electronigativity_ev	1.542
PM7_Back_Donation_Energy_ev	-1.17
PM7_Electrophilicity_ev	0.25403461538461536
OPENEYE_Name	[(2~{R})-3-hydroxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC(CO)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)O[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)CO
InChI	1/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/p-1/fC27H50O12P/q-1
InChI_3D	1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/b10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1
AuxInfo	1/1/N:10,14,18,22,24,20,16,12,2,1,11,15,19,23,21,17,13,25,26,27,3,4,5,6,7,8,9,36,29,31,32,33,34,35,28,30,39,37,38,40/E:(23,24)(25,26)(31,32)(33,34)(35,36)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;;;s25s26;;d3;;s4;s5;s6;s7;s8;s25;s3s27;s9;s26;s28d30s38s39;s1;s2;s4;s5;s6;s7;s8;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;s31;s32;s33;s34;s35;s36;/rC:3.0027,13.191,0;3.9431,12.8508,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;10.0613,18.0052,0;2.238,12.5467,0;4.7079,13.4951,0;-2.3507,8.6809,0;9.2965,17.3609,0;1.4732,11.9024,0;5.4727,14.1394,0;-1.5859,9.3252,0;8.5318,16.7166,0;.7084,11.2581,0;6.2374,14.7837,0;-.8212,9.9695,0;7.767,16.0723,0;-.0564,10.6138,0;7.0022,15.428,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-1.007,4.7578,0;-4.0559,8.3768,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;2.9149,13.6832,0;4.0309,12.3586,0;-.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;9.7392,18.3876,0;10.3835,17.6228,0;10.4437,18.3273,0;2.5601,12.1643,0;1.9158,12.9291,0;4.3857,13.8775,0;5.03,13.1127,0;-2.6729,9.0633,0;-2.0286,8.2985,0;9.6187,16.9785,0;8.9744,17.7433,0;1.7953,11.52,0;1.151,12.2848,0;5.1505,14.5218,0;5.7948,13.757,0;-1.9081,9.7076,0;-1.2638,8.9428,0;8.8539,16.3342,0;8.2096,17.099,0;1.0305,10.8757,0;.3863,11.6405,0;5.9153,15.1661,0;6.5596,14.4013,0;-1.1433,10.3519,0;-.499,9.5871,0;8.0891,15.6899,0;7.4448,16.4547,0;.2658,10.2314,0;-.3785,10.9962,0;6.6801,15.8104,0;7.3244,15.0456,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-5.4855,7.8496,0;
Duplicates	ChEBI195487_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195487_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195487_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195487_s0.sdf