CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187720_s0 (102123)

Formula C₂₉H₅₉O₁₁P

MW 614.75

InChIKey FHYCYULARSUKFT-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 100

Rotat_Bonds 33

Unbranched_Chain 22

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 4.93

logP 3.7259

PSA 196.18

MR 159.454

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -641.28593

PM7_Total_Energy_ev -7787.57235

PM7_Electronic_Energy_ev -77958.32738

PM7_Dipole_Debye 6.67206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 645.49

PM7_COSMO_Volue_cubic_ang 789.9

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 9.341

PM7_Global_Hardness_ev 4.6705

PM7_Global_Softness_ev 0.21410983834707203

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.167625

PM7_Electrophilicity_ev 2.874204287549513

OPENEYE_Name [(2~{R})-2-hydroxy-3-icosoxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

SMILES C1(C(C(C(C(C1O)O)OP(=O)(O)OCC(COCCCCCCCCCCCCCCCCCCCC)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCOC[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/C29H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-21-23(30)22-39-41(36,37)40-29-27(34)25(32)24(31)26(33)28(29)35/h23-35H,2-22H2,1H3,(H,36,37)/f/h36H

InChI_3D 1S/C29H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-21-23(30)22-39-41(36,37)40-29-27(34)25(32)24(31)26(33)28(29)35/h23-35H,2-22H2,1H3,(H,36,37)/t23-,24-,25-,26+,27+,28-,29-/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,2,3,4,5,6,36,31,32,33,34,35,30,37,39,40,38,41/E:(25,26)(27,28)(32,33)(34,35)(36,37)/F:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,2,3,4,5,6,36,31,32,33,34,35,37,30,39,40,38,41/E:(25,26)(27,28)(32,33)(34,35)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;;s27s28;;s1;s2;s3;s4;s5;s29;;s6;s26s27;s28;d30s37s38s40;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;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;s27;s28;s28;s29;s31;s32;s33;s34;s35;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;17.3476,20.2209,0;16.5829,19.5766,0;15.8181,18.9323,0;15.0533,18.288,0;14.2885,17.6437,0;13.5238,16.9994,0;12.759,16.3551,0;11.9942,15.7108,0;11.2294,15.0665,0;10.4646,14.4222,0;9.6999,13.7779,0;8.9351,13.1337,0;8.1703,12.4894,0;7.4055,11.8451,0;6.6408,11.2008,0;5.876,10.5565,0;5.1112,9.9122,0;4.3464,9.2679,0;3.5816,8.6236,0;2.8169,7.9793,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;-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;-1.1275,3.3488,0;2.0521,7.335,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.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;17.0255,20.6033,0;17.6698,19.8385,0;17.73,20.543,0;16.905,19.1942,0;16.2607,19.959,0;16.1402,18.5499,0;15.4959,19.3147,0;15.3755,17.9056,0;14.7312,18.6704,0;14.6107,17.2613,0;13.9664,18.0261,0;13.8459,16.617,0;13.2016,17.3818,0;13.0811,15.9727,0;12.4368,16.7375,0;12.3163,15.3284,0;11.6721,16.0932,0;11.5516,14.6841,0;10.9073,15.4489,0;10.7868,14.0398,0;10.1425,14.8046,0;10.022,13.3956,0;9.3777,14.1603,0;9.2572,12.7513,0;8.6129,13.516,0;8.4925,12.107,0;7.8482,12.8717,0;7.7277,11.4627,0;7.0834,12.2275,0;6.9629,10.8184,0;6.3186,11.5832,0;6.1981,10.1741,0;5.5538,10.9389,0;5.4333,9.5298,0;4.7891,10.2946,0;4.6686,8.8855,0;4.0243,9.6503,0;3.9038,8.2412,0;3.2595,9.006,0;3.139,7.5969,0;2.4947,8.3617,0;.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 ChEBI187720_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187720_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187720_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187720_s0.sdf

Formula	C₂₉H₅₉O₁₁P
MW	614.75
InChIKey	FHYCYULARSUKFT-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	100
Rotat_Bonds	33
Unbranched_Chain	22
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	4.93
logP	3.7259
PSA	196.18
MR	159.454
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-641.28593
PM7_Total_Energy_ev	-7787.57235
PM7_Electronic_Energy_ev	-77958.32738
PM7_Dipole_Debye	6.67206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	645.49
PM7_COSMO_Volue_cubic_ang	789.9
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	9.341
PM7_Global_Hardness_ev	4.6705
PM7_Global_Softness_ev	0.21410983834707203
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.167625
PM7_Electrophilicity_ev	2.874204287549513
OPENEYE_Name	[(2~{R})-2-hydroxy-3-icosoxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES	C1(C(C(C(C(C1O)O)OP(=O)(O)OCC(COCCCCCCCCCCCCCCCCCCCC)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCOC[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/C29H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-21-23(30)22-39-41(36,37)40-29-27(34)25(32)24(31)26(33)28(29)35/h23-35H,2-22H2,1H3,(H,36,37)/f/h36H
InChI_3D	1S/C29H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-21-23(30)22-39-41(36,37)40-29-27(34)25(32)24(31)26(33)28(29)35/h23-35H,2-22H2,1H3,(H,36,37)/t23-,24-,25-,26+,27+,28-,29-/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,2,3,4,5,6,36,31,32,33,34,35,30,37,39,40,38,41/E:(25,26)(27,28)(32,33)(34,35)(36,37)/F:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,2,3,4,5,6,36,31,32,33,34,35,37,30,39,40,38,41/E:(25,26)(27,28)(32,33)(34,35)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;;s27s28;;s1;s2;s3;s4;s5;s29;;s6;s26s27;s28;d30s37s38s40;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;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;s27;s28;s28;s29;s31;s32;s33;s34;s35;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;17.3476,20.2209,0;16.5829,19.5766,0;15.8181,18.9323,0;15.0533,18.288,0;14.2885,17.6437,0;13.5238,16.9994,0;12.759,16.3551,0;11.9942,15.7108,0;11.2294,15.0665,0;10.4646,14.4222,0;9.6999,13.7779,0;8.9351,13.1337,0;8.1703,12.4894,0;7.4055,11.8451,0;6.6408,11.2008,0;5.876,10.5565,0;5.1112,9.9122,0;4.3464,9.2679,0;3.5816,8.6236,0;2.8169,7.9793,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;-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;-1.1275,3.3488,0;2.0521,7.335,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.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;17.0255,20.6033,0;17.6698,19.8385,0;17.73,20.543,0;16.905,19.1942,0;16.2607,19.959,0;16.1402,18.5499,0;15.4959,19.3147,0;15.3755,17.9056,0;14.7312,18.6704,0;14.6107,17.2613,0;13.9664,18.0261,0;13.8459,16.617,0;13.2016,17.3818,0;13.0811,15.9727,0;12.4368,16.7375,0;12.3163,15.3284,0;11.6721,16.0932,0;11.5516,14.6841,0;10.9073,15.4489,0;10.7868,14.0398,0;10.1425,14.8046,0;10.022,13.3956,0;9.3777,14.1603,0;9.2572,12.7513,0;8.6129,13.516,0;8.4925,12.107,0;7.8482,12.8717,0;7.7277,11.4627,0;7.0834,12.2275,0;6.9629,10.8184,0;6.3186,11.5832,0;6.1981,10.1741,0;5.5538,10.9389,0;5.4333,9.5298,0;4.7891,10.2946,0;4.6686,8.8855,0;4.0243,9.6503,0;3.9038,8.2412,0;3.2595,9.006,0;3.139,7.5969,0;2.4947,8.3617,0;.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	ChEBI187720_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187720_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187720_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187720_s0.sdf