CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186621_s0 (101133)

Formula C₃₇H₇₃O₁₂P

MW 740.95

InChIKey ZETVJNVPEVTCFL-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 123

Rotat_Bonds 40

Unbranched_Chain 18

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 8.46

logP 6.6373

PSA 202.25

MR 198.033

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -717.84415

PM7_Total_Energy_ev -9255.28719

PM7_Electronic_Energy_ev -117647.58886

PM7_Dipole_Debye 6.69633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.857

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 683.53

PM7_COSMO_Volue_cubic_ang 1014.95

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 9.857

PM7_Energy_Gap_ev 9.544

PM7_Global_Hardness_ev 4.772

PM7_Global_Softness_ev 0.20955574182732606

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -1.193

PM7_Electrophilicity_ev 2.7092649832355407

OPENEYE_Name [(1~{R})-1-(hexadecoxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] dodecanoate

SMILES C(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C37H73O12P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-46-28-30(48-31(38)26-24-22-20-18-12-10-8-6-4-2)29-47-50(44,45)49-37-35(42)33(40)32(39)34(41)36(37)43/h30,32-37,39-43H,3-29H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C37H73O12P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-46-28-30(48-31(38)26-24-22-20-18-12-10-8-6-4-2)29-47-50(44,45)49-37-35(42)33(40)32(39)34(41)36(37)43/h30,32-37,39-43H,3-29H2,1-2H3,(H,44,45)/t30-,32-,33-,34+,35+,36-,37-/m1/s1

AuxInfo 1/1/N:9,8,12,11,15,14,18,17,21,20,24,23,25,26,27,28,29,22,30,19,31,16,32,13,33,10,34,35,36,37,1,2,3,4,5,6,7,38,40,41,42,43,44,39,45,48,49,46,47,50/E:(33,34)(35,36)(40,41)(42,43)(44,45)/F:9,8,12,11,15,14,18,17,21,20,24,23,25,26,27,28,29,22,30,19,31,16,32,13,33,10,34,35,36,37,1,2,3,4,5,6,7,38,40,41,42,43,44,45,39,48,49,46,47,50/E:(33,34)(35,36)(40,41)(42,43)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;;s35s36;d1;;s2;s3;s4;s5;s6;;s1s37;s7;s34s35;s36;d39s45s47s49;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s40;s41;s42;s43;s44;s45;/rC:2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.0113,-2.5939,0;14.2885,17.6437,0;2.7956,4.6924,0;5.7761,-1.9496,0;13.5238,16.9994,0;3.4399,3.9277,0;6.5409,-1.3053,0;12.759,16.3551,0;4.0842,3.1629,0;7.3056,-.661,0;11.9942,15.7108,0;4.7285,2.3981,0;6.6613,.1038,0;11.2294,15.0665,0;5.3728,1.6333,0;6.017,.8686,0;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;2.4915,6.3976,0;-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;-2.4161,4.8783,0;1.1668,5.2816,0;-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;5.3334,-2.9763,0;4.6891,-2.2115,0;4.6289,-2.916,0;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9659,0;3.178,5.0146,0;2.4132,4.3703,0;5.4539,-1.5672,0;6.0982,-2.332,0;13.8459,16.617,0;13.2016,17.3818,0;3.8223,4.2498,0;3.0575,3.6055,0;6.2187,-.9229,0;6.863,-1.6877,0;13.0811,15.9727,0;12.4368,16.7375,0;4.4666,3.485,0;3.7018,2.8407,0;7.688,-.3389,0;7.6278,-1.0434,0;12.3163,15.3284,0;11.6721,16.0932,0;5.1108,2.7203,0;4.3461,2.076,0;6.279,-.2184,0;7.0437,.4259,0;11.5516,14.6841,0;10.9073,15.4489,0;5.7551,1.9555,0;4.9904,1.3112,0;5.6347,.5464,0;6.3994,1.1907,0;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;-2.9083,4.7905,0;

Duplicates ChEBI186621_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186621_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186621_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186621_s0.sdf

Formula	C₃₇H₇₃O₁₂P
MW	740.95
InChIKey	ZETVJNVPEVTCFL-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	123
Rotat_Bonds	40
Unbranched_Chain	18
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	8.46
logP	6.6373
PSA	202.25
MR	198.033
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-717.84415
PM7_Total_Energy_ev	-9255.28719
PM7_Electronic_Energy_ev	-117647.58886
PM7_Dipole_Debye	6.69633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.857
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	683.53
PM7_COSMO_Volue_cubic_ang	1014.95
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	9.857
PM7_Energy_Gap_ev	9.544
PM7_Global_Hardness_ev	4.772
PM7_Global_Softness_ev	0.20955574182732606
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-1.193
PM7_Electrophilicity_ev	2.7092649832355407
OPENEYE_Name	[(1~{R})-1-(hexadecoxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] dodecanoate
SMILES	C(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C37H73O12P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-46-28-30(48-31(38)26-24-22-20-18-12-10-8-6-4-2)29-47-50(44,45)49-37-35(42)33(40)32(39)34(41)36(37)43/h30,32-37,39-43H,3-29H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C37H73O12P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-46-28-30(48-31(38)26-24-22-20-18-12-10-8-6-4-2)29-47-50(44,45)49-37-35(42)33(40)32(39)34(41)36(37)43/h30,32-37,39-43H,3-29H2,1-2H3,(H,44,45)/t30-,32-,33-,34+,35+,36-,37-/m1/s1
AuxInfo	1/1/N:9,8,12,11,15,14,18,17,21,20,24,23,25,26,27,28,29,22,30,19,31,16,32,13,33,10,34,35,36,37,1,2,3,4,5,6,7,38,40,41,42,43,44,39,45,48,49,46,47,50/E:(33,34)(35,36)(40,41)(42,43)(44,45)/F:9,8,12,11,15,14,18,17,21,20,24,23,25,26,27,28,29,22,30,19,31,16,32,13,33,10,34,35,36,37,1,2,3,4,5,6,7,38,40,41,42,43,44,45,39,48,49,46,47,50/E:(33,34)(35,36)(40,41)(42,43)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;;s35s36;d1;;s2;s3;s4;s5;s6;;s1s37;s7;s34s35;s36;d39s45s47s49;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s40;s41;s42;s43;s44;s45;/rC:2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.0113,-2.5939,0;14.2885,17.6437,0;2.7956,4.6924,0;5.7761,-1.9496,0;13.5238,16.9994,0;3.4399,3.9277,0;6.5409,-1.3053,0;12.759,16.3551,0;4.0842,3.1629,0;7.3056,-.661,0;11.9942,15.7108,0;4.7285,2.3981,0;6.6613,.1038,0;11.2294,15.0665,0;5.3728,1.6333,0;6.017,.8686,0;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;2.4915,6.3976,0;-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;-2.4161,4.8783,0;1.1668,5.2816,0;-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;5.3334,-2.9763,0;4.6891,-2.2115,0;4.6289,-2.916,0;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9659,0;3.178,5.0146,0;2.4132,4.3703,0;5.4539,-1.5672,0;6.0982,-2.332,0;13.8459,16.617,0;13.2016,17.3818,0;3.8223,4.2498,0;3.0575,3.6055,0;6.2187,-.9229,0;6.863,-1.6877,0;13.0811,15.9727,0;12.4368,16.7375,0;4.4666,3.485,0;3.7018,2.8407,0;7.688,-.3389,0;7.6278,-1.0434,0;12.3163,15.3284,0;11.6721,16.0932,0;5.1108,2.7203,0;4.3461,2.076,0;6.279,-.2184,0;7.0437,.4259,0;11.5516,14.6841,0;10.9073,15.4489,0;5.7551,1.9555,0;4.9904,1.3112,0;5.6347,.5464,0;6.3994,1.1907,0;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;-2.9083,4.7905,0;
Duplicates	ChEBI186621_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186621_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186621_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186621_s0.sdf