CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195486_s0 (108553)

Formula C₃₁H₅₀O₁₂P

MW 645.7

InChIKey ZWBQFBXCLSLPPE-DILPVWLWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 95

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 95

Rotat_Bonds 30

Unbranched_Chain 21

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

logP 2.9127

PSA 213.25

MR 166.898

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -632.61886

PM7_Total_Energy_ev -8206.33036

PM7_Electronic_Energy_ev -93089.1047

PM7_Dipole_Debye 14.75266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.09

PM7_LUMO_Energy_ev 2.557

PM7_COSMO_Area_square_ang 549.19

PM7_COSMO_Volue_cubic_ang 825.04

PM7_Electron_Affinity_ev -2.557

PM7_Ionization_Energy_ev 6.09

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -1.7665

PM7_Electronigativity_ev 1.7665

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 0.3608791777495085

OPENEYE_Name [(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxy-propyl] [(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

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

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=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/C31H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)42-24(22-32)23-41-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h3-4,6-7,9-10,12-13,15-16,24,26-32,34-38H,2,5,8,11,14,17-23H2,1H3,(H,39,40)/p-1/fC31H50O12P/q-1

InChI_3D 1S/C31H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)42-24(22-32)23-41-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h3-4,6-7,9-10,12-13,15-16,24,26-32,34-38H,2,5,8,11,14,17-23H2,1H3,(H,39,40)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-,26-,27-,28+,29+,30-,31-/m1/s1

AuxInfo 1/1/N:18,23,9,7,21,5,3,19,1,2,20,4,6,22,8,10,24,26,28,27,25,29,30,31,11,12,13,14,15,16,17,40,33,35,36,37,38,39,32,34,43,41,42,44/E:(27,28)(29,30)(35,36)(37,38)(39,40)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s12;s12;s13;s14;s15s16;;s1s3;s2s4;s5s7;s6s8;s9s18;s10;s11;s24;s25;s26s27;;;s29s30;;d11;;s12;s13;s14;s15;s16;s29;s11s31;s17;s30;s32d34s42s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;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;s35;s36;s37;s38;s39;s40;/rC:7.3534,13.4591,0;6.413,13.7992,0;8.8829,14.7476,0;4.8835,12.5106,0;9.8233,14.4075,0;3.9431,12.8508,0;10.1745,12.4385,0;2.4135,11.5622,0;11.1148,12.0984,0;1.4732,11.9024,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;11.466,10.1295,0;8.1182,14.1034,0;5.6482,13.1549,0;9.9989,13.423,0;3.1783,12.2065,0;11.2904,11.1139,0;.7084,11.2581,0;-2.3507,8.6809,0;-.0564,10.6138,0;-1.5859,9.3252,0;-.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;7.4412,12.9668,0;6.3252,14.2915,0;8.7951,15.2399,0;4.9713,12.0184,0;10.2057,14.7296,0;3.8553,13.343,0;9.7921,12.1164,0;2.5013,11.07,0;11.4972,12.4205,0;1.3854,12.3946,0;-.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;10.9738,10.0417,0;11.9582,10.2172,0;11.5538,9.6372,0;7.796,14.4857,0;8.4403,13.721,0;5.9704,12.7725,0;5.3261,13.5373,0;9.5067,13.3352,0;10.4911,13.5108,0;3.5005,11.8241,0;2.8562,12.5889,0;10.7982,11.0261,0;11.7827,11.2017,0;1.0305,10.8757,0;.3863,11.6405,0;-2.6729,9.0633,0;-2.0286,8.2985,0;.2658,10.2314,0;-.3785,10.9962,0;-1.9081,9.7076,0;-1.2638,8.9428,0;-.499,9.5871,0;-1.1433,10.3519,0;-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 ChEBI195486_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195486_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195486_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195486_s0.sdf

Formula	C₃₁H₅₀O₁₂P
MW	645.7
InChIKey	ZWBQFBXCLSLPPE-DILPVWLWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	95
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	95
Rotat_Bonds	30
Unbranched_Chain	21
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
logP	2.9127
PSA	213.25
MR	166.898
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-632.61886
PM7_Total_Energy_ev	-8206.33036
PM7_Electronic_Energy_ev	-93089.1047
PM7_Dipole_Debye	14.75266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.09
PM7_LUMO_Energy_ev	2.557
PM7_COSMO_Area_square_ang	549.19
PM7_COSMO_Volue_cubic_ang	825.04
PM7_Electron_Affinity_ev	-2.557
PM7_Ionization_Energy_ev	6.09
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-1.7665
PM7_Electronigativity_ev	1.7665
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	0.3608791777495085
OPENEYE_Name	[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxy-propyl] [(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OC(CO)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=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/C31H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)42-24(22-32)23-41-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h3-4,6-7,9-10,12-13,15-16,24,26-32,34-38H,2,5,8,11,14,17-23H2,1H3,(H,39,40)/p-1/fC31H50O12P/q-1
InChI_3D	1S/C31H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)42-24(22-32)23-41-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h3-4,6-7,9-10,12-13,15-16,24,26-32,34-38H,2,5,8,11,14,17-23H2,1H3,(H,39,40)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-,26-,27-,28+,29+,30-,31-/m1/s1
AuxInfo	1/1/N:18,23,9,7,21,5,3,19,1,2,20,4,6,22,8,10,24,26,28,27,25,29,30,31,11,12,13,14,15,16,17,40,33,35,36,37,38,39,32,34,43,41,42,44/E:(27,28)(29,30)(35,36)(37,38)(39,40)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s12;s12;s13;s14;s15s16;;s1s3;s2s4;s5s7;s6s8;s9s18;s10;s11;s24;s25;s26s27;;;s29s30;;d11;;s12;s13;s14;s15;s16;s29;s11s31;s17;s30;s32d34s42s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;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;s35;s36;s37;s38;s39;s40;/rC:7.3534,13.4591,0;6.413,13.7992,0;8.8829,14.7476,0;4.8835,12.5106,0;9.8233,14.4075,0;3.9431,12.8508,0;10.1745,12.4385,0;2.4135,11.5622,0;11.1148,12.0984,0;1.4732,11.9024,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;11.466,10.1295,0;8.1182,14.1034,0;5.6482,13.1549,0;9.9989,13.423,0;3.1783,12.2065,0;11.2904,11.1139,0;.7084,11.2581,0;-2.3507,8.6809,0;-.0564,10.6138,0;-1.5859,9.3252,0;-.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;7.4412,12.9668,0;6.3252,14.2915,0;8.7951,15.2399,0;4.9713,12.0184,0;10.2057,14.7296,0;3.8553,13.343,0;9.7921,12.1164,0;2.5013,11.07,0;11.4972,12.4205,0;1.3854,12.3946,0;-.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;10.9738,10.0417,0;11.9582,10.2172,0;11.5538,9.6372,0;7.796,14.4857,0;8.4403,13.721,0;5.9704,12.7725,0;5.3261,13.5373,0;9.5067,13.3352,0;10.4911,13.5108,0;3.5005,11.8241,0;2.8562,12.5889,0;10.7982,11.0261,0;11.7827,11.2017,0;1.0305,10.8757,0;.3863,11.6405,0;-2.6729,9.0633,0;-2.0286,8.2985,0;.2658,10.2314,0;-.3785,10.9962,0;-1.9081,9.7076,0;-1.2638,8.9428,0;-.499,9.5871,0;-1.1433,10.3519,0;-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	ChEBI195486_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195486_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195486_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195486_s0.sdf