CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188395_s0 (102723)

Formula C₂₉H₅₁O₁₂P

MW 622.69

InChIKey LBUGPTQSMSJVAG-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.99

logP 2.5805

PSA 213.25

MR 158.232

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -616.66054

PM7_Total_Energy_ev -7972.97039

PM7_Electronic_Energy_ev -89574.40267

PM7_Dipole_Debye 5.70134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.738

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 520.73

PM7_COSMO_Volue_cubic_ang 802.94

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.738

PM7_Energy_Gap_ev 9.318

PM7_Global_Hardness_ev 4.659

PM7_Global_Softness_ev 0.214638334406525

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.16475

PM7_Electrophilicity_ev 2.7684311010946554

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] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=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/C29H51O12P/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/h6-7,9-10,12-13,22,24-30,32-36H,2-5,8,11,14-21H2,1H3,(H,37,38)/f/h37H

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)39-20-22(30)21-40-42(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:14,20,24,21,17,5,3,15,1,2,16,4,6,18,22,25,26,23,19,27,28,29,7,8,9,10,11,12,13,37,30,32,33,34,35,36,31,38,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)(37,38)/F:14,20,24,21,17,5,3,15,1,2,16,4,6,18,22,25,26,23,19,27,28,29,7,8,9,10,11,12,13,37,30,32,33,34,35,36,38,31,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;;s7s27;s13;s28;d31s38s40s41;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;s32;s33;s34;s35;s36;s37;s38;/rC:10.6402,13.4378,0;9.6999,13.7779,0;12.1698,14.7264,0;8.1703,12.4894,0;13.1102,14.3862,0;7.23,12.8295,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16.934,17.6077,0;11.405,14.0821,0;8.9351,13.1336,0;13.8749,15.0305,0;6.4652,12.1852,0;2.6413,8.9638,0;16.1693,16.9634,0;14.6397,15.6748,0;5.7004,11.5409,0;3.4061,9.6081,0;15.4045,16.3191,0;4.9356,10.8966,0;4.1708,10.2524,0;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;10.728,12.9455,0;9.6121,14.2702,0;12.082,15.2186,0;8.2581,11.9971,0;13.1979,13.894,0;7.1422,13.3218,0;-.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;16.6119,17.99,0;17.2562,17.2253,0;17.3164,17.9298,0;11.0829,14.4645,0;11.7272,13.6997,0;9.2572,12.7513,0;8.6129,13.516,0;13.5528,15.4129,0;14.1971,14.6481,0;6.7873,11.8028,0;6.143,12.5676,0;2.3191,9.3462,0;2.9634,8.5814,0;16.4914,16.581,0;15.8471,17.3457,0;14.3176,16.0572,0;14.9619,15.2924,0;6.0225,11.1585,0;5.3782,11.9233,0;3.0839,9.9904,0;3.7282,9.2257,0;15.7266,15.9367,0;15.0823,16.7015,0;5.2578,10.5143,0;4.6135,11.279,0;3.8487,10.6347,0;4.493,9.87,0;.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 ChEBI188395_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188395_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188395_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188395_s0.sdf

Formula	C₂₉H₅₁O₁₂P
MW	622.69
InChIKey	LBUGPTQSMSJVAG-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.99
logP	2.5805
PSA	213.25
MR	158.232
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-616.66054
PM7_Total_Energy_ev	-7972.97039
PM7_Electronic_Energy_ev	-89574.40267
PM7_Dipole_Debye	5.70134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.738
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	520.73
PM7_COSMO_Volue_cubic_ang	802.94
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.738
PM7_Energy_Gap_ev	9.318
PM7_Global_Hardness_ev	4.659
PM7_Global_Softness_ev	0.214638334406525
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.16475
PM7_Electrophilicity_ev	2.7684311010946554
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] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILES	C(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=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/C29H51O12P/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/h6-7,9-10,12-13,22,24-30,32-36H,2-5,8,11,14-21H2,1H3,(H,37,38)/f/h37H
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)39-20-22(30)21-40-42(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:14,20,24,21,17,5,3,15,1,2,16,4,6,18,22,25,26,23,19,27,28,29,7,8,9,10,11,12,13,37,30,32,33,34,35,36,31,38,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)(37,38)/F:14,20,24,21,17,5,3,15,1,2,16,4,6,18,22,25,26,23,19,27,28,29,7,8,9,10,11,12,13,37,30,32,33,34,35,36,38,31,39,41,40,42/E:(25,26)(27,28)(33,34)(35,36)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;;s7s27;s13;s28;d31s38s40s41;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;s32;s33;s34;s35;s36;s37;s38;/rC:10.6402,13.4378,0;9.6999,13.7779,0;12.1698,14.7264,0;8.1703,12.4894,0;13.1102,14.3862,0;7.23,12.8295,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16.934,17.6077,0;11.405,14.0821,0;8.9351,13.1336,0;13.8749,15.0305,0;6.4652,12.1852,0;2.6413,8.9638,0;16.1693,16.9634,0;14.6397,15.6748,0;5.7004,11.5409,0;3.4061,9.6081,0;15.4045,16.3191,0;4.9356,10.8966,0;4.1708,10.2524,0;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;10.728,12.9455,0;9.6121,14.2702,0;12.082,15.2186,0;8.2581,11.9971,0;13.1979,13.894,0;7.1422,13.3218,0;-.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;16.6119,17.99,0;17.2562,17.2253,0;17.3164,17.9298,0;11.0829,14.4645,0;11.7272,13.6997,0;9.2572,12.7513,0;8.6129,13.516,0;13.5528,15.4129,0;14.1971,14.6481,0;6.7873,11.8028,0;6.143,12.5676,0;2.3191,9.3462,0;2.9634,8.5814,0;16.4914,16.581,0;15.8471,17.3457,0;14.3176,16.0572,0;14.9619,15.2924,0;6.0225,11.1585,0;5.3782,11.9233,0;3.0839,9.9904,0;3.7282,9.2257,0;15.7266,15.9367,0;15.0823,16.7015,0;5.2578,10.5143,0;4.6135,11.279,0;3.8487,10.6347,0;4.493,9.87,0;.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	ChEBI188395_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188395_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188395_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188395_s0.sdf