CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177933_s0 (94146)

Formula C₂₉H₄₇O₁₂P

MW 618.66

InChIKey NAVULVNLGJVPQU-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 28

Unbranched_Chain 19

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.68

logP 2.1325

PSA 213.25

MR 157.284

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -565.22257

PM7_Total_Energy_ev -7917.44862

PM7_Electronic_Energy_ev -86737.83703

PM7_Dipole_Debye 6.54859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 537.12

PM7_COSMO_Volue_cubic_ang 783.24

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 2.739669745707455

OPENEYE_Name [(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[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/C29H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h3-4,6-7,9-10,12-13,15-16,22,24-30,32-36H,2,5,8,11,14,17-21H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C29H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h3-4,6-7,9-10,12-13,15-16,22,24-30,32-36H,2,5,8,11,14,17-21H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27+,28-,29-/m1/s1

AuxInfo 1/1/N:18,23,9,7,21,5,3,19,1,2,20,4,6,22,8,10,24,26,25,27,28,29,11,12,13,14,15,16,17,37,30,32,33,34,35,36,31,38,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)(37,38)/F:18,23,9,7,21,5,3,19,1,2,20,4,6,22,8,10,24,26,25,27,28,29,11,12,13,14,15,16,17,37,30,32,33,34,35,36,38,31,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s12;s12;s13;s14;s15s16;;s1s3;s2s4;s5s7;s6s8;s9s18;s10;s11;s24s25;;;s27s28;d11;;s12;s13;s14;s15;s16;s29;;s11s27;s17;s28;d31s38s40s41;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;s32;s33;s34;s35;s36;s37;s38;/rC:10.8158,12.4533,0;9.8755,12.7935,0;11.167,10.4844,0;8.3459,11.5049,0;12.1074,10.1442,0;7.4055,11.8451,0;12.4585,8.1753,0;5.876,10.5565,0;13.3989,7.8351,0;4.9356,10.8966,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.7501,5.8662,0;10.9914,11.4688,0;9.1107,12.1492,0;12.2829,9.1597,0;6.6408,11.2008,0;13.5745,6.8506,0;4.1708,10.2524,0;2.6413,8.9638,0;3.4061,9.6081,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;-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;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;11.1982,12.7755,0;9.7877,13.2857,0;10.7846,10.1622,0;8.4337,11.0127,0;12.4897,10.4664,0;7.3177,12.3373,0;12.0761,7.8531,0;5.9638,10.0642,0;13.7813,8.1573,0;4.8478,11.3889,0;-.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;13.2578,5.7784,0;14.2423,5.954,0;13.8379,5.3739,0;10.4992,11.3811,0;11.4836,11.5566,0;9.4328,11.7668,0;8.7885,12.5316,0;11.7907,9.072,0;12.7752,9.2475,0;6.9629,10.8184,0;6.3186,11.5832,0;13.0822,6.7629,0;14.0667,6.9384,0;4.493,9.87,0;3.8487,10.6347,0;2.3191,9.3462,0;2.9634,8.5814,0;3.7282,9.2257,0;3.0839,9.9904,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.6591,5.3694,0;-2.9083,4.7905,0;

Duplicates ChEBI177933_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177933_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177933_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177933_s0.sdf

Formula	C₂₉H₄₇O₁₂P
MW	618.66
InChIKey	NAVULVNLGJVPQU-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	28
Unbranched_Chain	19
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.68
logP	2.1325
PSA	213.25
MR	157.284
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-565.22257
PM7_Total_Energy_ev	-7917.44862
PM7_Electronic_Energy_ev	-86737.83703
PM7_Dipole_Debye	6.54859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	537.12
PM7_COSMO_Volue_cubic_ang	783.24
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	2.739669745707455
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[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/C29H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h3-4,6-7,9-10,12-13,15-16,22,24-30,32-36H,2,5,8,11,14,17-21H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C29H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h3-4,6-7,9-10,12-13,15-16,22,24-30,32-36H,2,5,8,11,14,17-21H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27+,28-,29-/m1/s1
AuxInfo	1/1/N:18,23,9,7,21,5,3,19,1,2,20,4,6,22,8,10,24,26,25,27,28,29,11,12,13,14,15,16,17,37,30,32,33,34,35,36,31,38,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)(37,38)/F:18,23,9,7,21,5,3,19,1,2,20,4,6,22,8,10,24,26,25,27,28,29,11,12,13,14,15,16,17,37,30,32,33,34,35,36,38,31,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s12;s12;s13;s14;s15s16;;s1s3;s2s4;s5s7;s6s8;s9s18;s10;s11;s24s25;;;s27s28;d11;;s12;s13;s14;s15;s16;s29;;s11s27;s17;s28;d31s38s40s41;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;s32;s33;s34;s35;s36;s37;s38;/rC:10.8158,12.4533,0;9.8755,12.7935,0;11.167,10.4844,0;8.3459,11.5049,0;12.1074,10.1442,0;7.4055,11.8451,0;12.4585,8.1753,0;5.876,10.5565,0;13.3989,7.8351,0;4.9356,10.8966,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.7501,5.8662,0;10.9914,11.4688,0;9.1107,12.1492,0;12.2829,9.1597,0;6.6408,11.2008,0;13.5745,6.8506,0;4.1708,10.2524,0;2.6413,8.9638,0;3.4061,9.6081,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;-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;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;11.1982,12.7755,0;9.7877,13.2857,0;10.7846,10.1622,0;8.4337,11.0127,0;12.4897,10.4664,0;7.3177,12.3373,0;12.0761,7.8531,0;5.9638,10.0642,0;13.7813,8.1573,0;4.8478,11.3889,0;-.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;13.2578,5.7784,0;14.2423,5.954,0;13.8379,5.3739,0;10.4992,11.3811,0;11.4836,11.5566,0;9.4328,11.7668,0;8.7885,12.5316,0;11.7907,9.072,0;12.7752,9.2475,0;6.9629,10.8184,0;6.3186,11.5832,0;13.0822,6.7629,0;14.0667,6.9384,0;4.493,9.87,0;3.8487,10.6347,0;2.3191,9.3462,0;2.9634,8.5814,0;3.7282,9.2257,0;3.0839,9.9904,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.6591,5.3694,0;-2.9083,4.7905,0;
Duplicates	ChEBI177933_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177933_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177933_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177933_s0.sdf