CompChem-Database: details for selected entry

ChEBI186570_s0 (101087)

FormulaC49H99O12P
MW911.29
InChIKeyBIMQTAPDDPVEMF-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds161
Rotat_Bonds45
Unbranched_Chain4
Chiral_Centers11
ONatoms12
HB_Donor7
HB_Acceptor8
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP11.82
logP9.754
PSA205.41
MR256.717
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-786.47921
PM7_Total_Energy_ev-11081.23738
PM7_Electronic_Energy_ev-172778.45494
PM7_Dipole_Debye1.1264
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.47
PM7_LUMO_Energy_ev-0.58
PM7_COSMO_Area_square_ang762.41
PM7_COSMO_Volue_cubic_ang1302.17
PM7_Electron_Affinity_ev0.58
PM7_Ionization_Energy_ev9.47
PM7_Energy_Gap_ev8.89
PM7_Global_Hardness_ev4.445
PM7_Global_Softness_ev0.2249718785151856
PM7_Chemical_Potential_ev-5.025
PM7_Electronigativity_ev5.025
PM7_Back_Donation_Energy_ev-1.11125
PM7_Electrophilicity_ev2.840340269966254
OPENEYE_Name[(2~{S})-2-[(3~{S},7~{R},11~{R})-3-hydroxy-3,7,11,15-tetramethyl-hexadecoxy]-3-[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecoxy]propyl] [(2~{S},3~{R},5~{S},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILESC1(C(C(C(C(C1O)O)OP(=O)(O)OCC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)O)O)O
Canonical_SMILESC[C@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)CCOC[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)OCC[C@](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C
InChI1/C49H99O12P/c1-35(2)17-11-19-37(5)21-13-23-39(7)24-15-26-41(9)28-31-58-33-42(34-60-62(56,57)61-48-46(53)44(51)43(50)45(52)47(48)54)59-32-30-49(10,55)29-16-27-40(8)25-14-22-38(6)20-12-18-36(3)4/h35-48,50-55H,11-34H2,1-10H3,(H,56,57)/f/h56H
InChI_3D1S/C49H99O12P/c1-35(2)17-11-19-37(5)21-13-23-39(7)24-15-26-41(9)28-31-58-33-42(34-60-62(56,57)61-48-46(53)44(51)43(50)45(52)47(48)54)59-32-30-49(10,55)29-16-27-40(8)25-14-22-38(6)20-12-18-36(3)4/h35-48,50-55H,11-34H2,1-10H3,(H,56,57)/t37-,38-,39-,40-,41-,42+,43-,44-,45+,46+,47+,48-,49+/m1/s1
AuxInfo1/1/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,29,28,31,30,32,33,35,34,36,37,38,39,40,41,42,43,44,45,46,47,48,1,2,3,4,5,6,49,51,52,53,54,55,56,50,57,59,60,61,58,62/E:(1,2)(3,4)(44,45)(46,47)(51,52)(53,54)(56,57)/F:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,29,28,31,30,32,33,35,34,36,37,38,39,40,41,42,43,44,45,46,47,48,1,2,3,4,5,6,49,51,52,53,54,55,56,57,50,59,60,61,58,62/E:(1,2)(3,4)(44,45)(46,47)(51,52)(53,54)/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;;;;;;;;;;;s17;s18;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;;;s35;s36;;;s7s8s23;s9s10s24;s11s25s27;s12s26s29;s13s28s31;s14s30s33;s15s32s35;s39s40;s16s34s36;;s1;s2;s3;s4;s5;s49;;s6;s37s39;s38s48;s40;d50s57s58s61;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s51;s52;s53;s54;s55;s56;s57;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.3627,17.1906,0;14.7718,17.0701,0;5.0339,-5.5169,0;4.9134,-6.926,0;10.3036,14.6134,0;9.3816,-4.4693,0;7.2445,12.0363,0;5.3953,-1.2897,0;5.4739,7.9295,0;2.8181,1.7694,0;12.4774,15.1372,0;7.2077,-4.9931,0;9.4183,12.5601,0;7.4487,-2.1749,0;6.3592,9.9829,0;4.8715,.8842,0;13.2422,15.7815,0;6.4429,-5.6374,0;11.7126,14.4929,0;7.9725,-4.3488,0;10.1831,13.2044,0;8.6535,11.9158,0;8.093,-2.9397,0;6.8044,-1.4102,0;7.124,10.6272,0;5.5944,9.3386,0;5.5158,.1194,0;4.2272,1.6489,0;4.0649,8.05,0;2.9386,3.1785,0;3.3001,7.4057,0;2.2943,3.9433,0;1.7705,6.1171,0;.241,4.8285,0;14.007,16.4258,0;5.6782,-6.2817,0;10.9479,13.8487,0;8.7373,-3.7045,0;7.8888,11.2715,0;6.1601,-.6454,0;4.8296,8.6943,0;1.0057,5.4728,0;3.5829,2.4137,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-2.5903,1.1954,0;1.2132,2.441,0;4.3477,3.058,0;-1.9329,4.3047,0;-.6443,2.7752,0;2.5353,6.7614,0;1.65,4.7081,0;-.5238,4.1843,0;-1.2886,3.54,0;-.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;12.9803,16.8685,0;13.7451,17.5128,0;13.0405,17.573,0;14.4496,17.4525,0;15.0939,16.6877,0;15.1541,17.3923,0;4.6515,-5.839,0;5.4163,-5.1948,0;4.7117,-5.1345,0;4.5912,-6.5436,0;5.2355,-7.3084,0;4.531,-7.2481,0;9.9212,14.2913,0;10.686,14.9356,0;9.9814,14.9958,0;8.9992,-4.7914,0;9.764,-4.1471,0;9.7037,-4.8517,0;7.6269,12.3584,0;6.8621,11.7141,0;6.9223,12.4186,0;5.0732,-.9073,0;5.7175,-1.6721,0;5.0129,-1.6118,0;5.0915,7.6074,0;5.8563,8.2517,0;5.7961,7.5471,0;2.496,2.1518,0;3.1403,1.387,0;2.4358,1.4473,0;12.7996,14.7548,0;12.1553,15.5196,0;7.5299,-5.3755,0;6.8856,-4.6107,0;9.7405,12.1777,0;9.0962,12.9425,0;7.8311,-1.8528,0;7.0663,-2.4971,0;6.6813,9.6005,0;6.0371,10.3653,0;5.2539,1.2063,0;4.4891,.562,0;12.9201,16.1639,0;13.5644,15.3991,0;6.1208,-5.255,0;6.7651,-6.0198,0;12.0348,14.1106,0;11.3905,14.8753,0;7.6503,-3.9664,0;8.2946,-4.7312,0;9.8609,13.5867,0;10.5052,12.822,0;8.9757,11.5334,0;8.3314,12.2982,0;7.7106,-3.2619,0;8.4754,-2.6176,0;7.1868,-1.088,0;6.422,-1.7323,0;6.8018,11.0096,0;7.4461,10.2448,0;5.2723,9.721,0;5.9166,8.9562,0;5.1334,-.2028,0;5.8982,.4415,0;4.6096,1.9711,0;3.8448,1.3268,0;3.7427,8.4324,0;4.387,7.6676,0;2.5562,2.8564,0;3.321,3.5006,0;3.6222,7.0233,0;2.9779,7.7881,0;1.9119,3.6211,0;2.6767,4.2654,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;14.3291,16.0434,0;6.0003,-6.6641,0;11.27,13.4663,0;9.1197,-3.3824,0;8.2109,10.8891,0;6.5425,-.3232,0;4.5075,9.0767,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.9125,1.5778,0;1.706,2.5259,0;4.8179,2.8879,0;-2.4251,4.2169,0;
DuplicatesChEBI186570_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186570_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186570_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186570_s0.sdf