CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195489_s0 (108556)

Formula C₂₉H₅₀O₁₂P

MW 621.68

InChIKey NXMTUWJGAHZQDK-PXYYVMMONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 93

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 93

Rotat_Bonds 30

Unbranched_Chain 19

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 1.32

logP 2.5805

PSA 213.25

MR 158.232

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -675.53665

PM7_Total_Energy_ev -7962.16261

PM7_Electronic_Energy_ev -90227.0553

PM7_Dipole_Debye 9.84346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.949

PM7_LUMO_Energy_ev 2.774

PM7_COSMO_Area_square_ang 515.86

PM7_COSMO_Volue_cubic_ang 794.6

PM7_Electron_Affinity_ev -2.774

PM7_Ionization_Energy_ev 5.949

PM7_Energy_Gap_ev 8.723

PM7_Global_Hardness_ev 4.3615

PM7_Global_Softness_ev 0.22927891780350798

PM7_Chemical_Potential_ev -1.5875

PM7_Electronigativity_ev 1.5875

PM7_Back_Donation_Energy_ev -1.090375

PM7_Electrophilicity_ev 0.28890934884787345

OPENEYE_Name [(2~{R})-3-hydroxy-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

SMILES C(=CCC=CCCCCCCC(=O)OC(CO)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=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/C29H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,22,24-30,32-36H,2-5,8,11,14-21H2,1H3,(H,37,38)/p-1/fC29H50O12P/q-1

InChI_3D 1S/C29H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,22,24-30,32-36H,2-5,8,11,14-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-/t22-,24-,25-,26+,27-,28-,29-/m1/s1

AuxInfo 1/1/N:14,20,24,21,17,5,3,15,1,2,16,4,6,18,22,25,26,23,19,27,28,29,7,8,9,10,11,12,13,38,31,33,34,35,36,37,30,32,41,39,40,42/E:(25,26)(27,28)(33,34)(35,36)(37,38)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;s8;s9;s10;s11s12;;s1s3;s2s4;s5;s6;s7;s14;s17;s18;s19;s20s21;s22;s23s25;;;s27s28;;d7;;s8;s9;s10;s11;s12;s27;s7s29;s13;s28;s30d32s40s41;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;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;s33;s34;s35;s36;s37;s38;/rC:5.6482,13.1549,0;4.7079,13.4951,0;7.1778,14.4435,0;3.1783,12.2065,0;8.1182,14.1034,0;2.238,12.5467,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;8.9961,9.181,0;6.413,13.7992,0;3.9431,12.8508,0;8.2937,13.1189,0;1.4732,11.9024,0;-2.3507,8.6809,0;8.8205,10.1655,0;8.4693,12.1344,0;.7084,11.2581,0;-1.5859,9.3252,0;8.6449,11.15,0;-.0564,10.6138,0;-.8212,9.9695,0;-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;5.736,12.6627,0;4.6201,13.9873,0;7.09,14.9358,0;3.2661,11.7143,0;8.5005,14.4255,0;2.1502,13.0389,0;-.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;8.5039,9.0932,0;9.4883,9.2688,0;9.0839,8.6888,0;6.0909,14.1816,0;6.7352,13.4168,0;4.2652,12.4684,0;3.621,13.2332,0;7.8015,13.0311,0;8.786,13.2067,0;1.7953,11.52,0;1.151,12.2848,0;-2.6729,9.0633,0;-2.0286,8.2985,0;9.3127,10.2533,0;8.3283,10.0777,0;7.9771,12.0466,0;8.9616,12.2222,0;1.0305,10.8757,0;.3863,11.6405,0;-1.9081,9.7076,0;-1.2638,8.9428,0;9.1371,11.2378,0;8.1527,11.0622,0;.2658,10.2314,0;-.3785,10.9962,0;-1.1433,10.3519,0;-.499,9.5871,0;-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 ChEBI195489_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195489_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195489_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195489_s0.sdf

Formula	C₂₉H₅₀O₁₂P
MW	621.68
InChIKey	NXMTUWJGAHZQDK-PXYYVMMONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	93
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	93
Rotat_Bonds	30
Unbranched_Chain	19
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	1.32
logP	2.5805
PSA	213.25
MR	158.232
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-675.53665
PM7_Total_Energy_ev	-7962.16261
PM7_Electronic_Energy_ev	-90227.0553
PM7_Dipole_Debye	9.84346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.949
PM7_LUMO_Energy_ev	2.774
PM7_COSMO_Area_square_ang	515.86
PM7_COSMO_Volue_cubic_ang	794.6
PM7_Electron_Affinity_ev	-2.774
PM7_Ionization_Energy_ev	5.949
PM7_Energy_Gap_ev	8.723
PM7_Global_Hardness_ev	4.3615
PM7_Global_Softness_ev	0.22927891780350798
PM7_Chemical_Potential_ev	-1.5875
PM7_Electronigativity_ev	1.5875
PM7_Back_Donation_Energy_ev	-1.090375
PM7_Electrophilicity_ev	0.28890934884787345
OPENEYE_Name	[(2~{R})-3-hydroxy-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES	C(=CCC=CCCCCCCC(=O)OC(CO)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=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/C29H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,22,24-30,32-36H,2-5,8,11,14-21H2,1H3,(H,37,38)/p-1/fC29H50O12P/q-1
InChI_3D	1S/C29H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,22,24-30,32-36H,2-5,8,11,14-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-/t22-,24-,25-,26+,27-,28-,29-/m1/s1
AuxInfo	1/1/N:14,20,24,21,17,5,3,15,1,2,16,4,6,18,22,25,26,23,19,27,28,29,7,8,9,10,11,12,13,38,31,33,34,35,36,37,30,32,41,39,40,42/E:(25,26)(27,28)(33,34)(35,36)(37,38)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;s8;s9;s10;s11s12;;s1s3;s2s4;s5;s6;s7;s14;s17;s18;s19;s20s21;s22;s23s25;;;s27s28;;d7;;s8;s9;s10;s11;s12;s27;s7s29;s13;s28;s30d32s40s41;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;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;s33;s34;s35;s36;s37;s38;/rC:5.6482,13.1549,0;4.7079,13.4951,0;7.1778,14.4435,0;3.1783,12.2065,0;8.1182,14.1034,0;2.238,12.5467,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;8.9961,9.181,0;6.413,13.7992,0;3.9431,12.8508,0;8.2937,13.1189,0;1.4732,11.9024,0;-2.3507,8.6809,0;8.8205,10.1655,0;8.4693,12.1344,0;.7084,11.2581,0;-1.5859,9.3252,0;8.6449,11.15,0;-.0564,10.6138,0;-.8212,9.9695,0;-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;5.736,12.6627,0;4.6201,13.9873,0;7.09,14.9358,0;3.2661,11.7143,0;8.5005,14.4255,0;2.1502,13.0389,0;-.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;8.5039,9.0932,0;9.4883,9.2688,0;9.0839,8.6888,0;6.0909,14.1816,0;6.7352,13.4168,0;4.2652,12.4684,0;3.621,13.2332,0;7.8015,13.0311,0;8.786,13.2067,0;1.7953,11.52,0;1.151,12.2848,0;-2.6729,9.0633,0;-2.0286,8.2985,0;9.3127,10.2533,0;8.3283,10.0777,0;7.9771,12.0466,0;8.9616,12.2222,0;1.0305,10.8757,0;.3863,11.6405,0;-1.9081,9.7076,0;-1.2638,8.9428,0;9.1371,11.2378,0;8.1527,11.0622,0;.2658,10.2314,0;-.3785,10.9962,0;-1.1433,10.3519,0;-.499,9.5871,0;-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	ChEBI195489_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195489_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195489_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195489_s0.sdf