CompChem-Database: details for selected entry

ChEBI185590_s0_p0 (100206)

FormulaC51H88NO12P
MW938.23
InChIKeyYGMQDGIEJHVJFN-QFRJJNLZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms65
Number_Rings2
Number_Bonds154
Rotat_Bonds46
Unbranched_Chain12
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP10.56
logP13.5512
PSA207.77
MR262.161
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-711.59993
PM7_Total_Energy_ev-11364.23791
PM7_Electronic_Energy_ev-162389.50112
PM7_Dipole_Debye4.25596
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.307
PM7_LUMO_Energy_ev-0.565
PM7_COSMO_Area_square_ang829.23
PM7_COSMO_Volue_cubic_ang1295.36
PM7_Electron_Affinity_ev0.565
PM7_Ionization_Energy_ev8.307
PM7_Energy_Gap_ev7.742
PM7_Global_Hardness_ev3.871
PM7_Global_Softness_ev0.25833118057349524
PM7_Chemical_Potential_ev-4.436
PM7_Electronigativity_ev4.436
PM7_Back_Donation_Energy_ev-0.96775
PM7_Electrophilicity_ev2.541732885559287
OPENEYE_Name(2~{R})-2-amino-3-[[(2~{S})-3-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]-2-[13-(3-methyl-5-pentyl-2-furyl)tridecanoyloxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESc1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C
Canonical_SMILESCCCCCc1oc(c(c1)C)CCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)N)O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC
InChI1/C51H88NO12P/c1-6-8-24-30-43-36-40(3)46(62-43)31-26-20-16-12-10-11-13-19-23-29-35-50(54)63-44(38-60-65(57,58)61-39-45(52)51(55)56)37-59-49(53)34-28-22-18-15-14-17-21-27-33-48-42(5)41(4)47(64-48)32-25-9-7-2/h36,44-45H,6-35,37-39,52H2,1-5H3,(H,55,56)(H,57,58)/f/h55,57H
InChI_3D1S/C51H88NO12P/c1-6-8-24-30-43-36-40(3)46(62-43)31-26-20-16-12-10-11-13-19-23-29-35-50(54)63-44(38-60-65(57,58)61-39-45(52)51(55)56)37-59-49(53)34-28-22-18-15-14-17-21-27-33-48-42(5)41(4)47(64-48)32-25-9-7-2/h36,44-45H,6-35,37-39,52H2,1-5H3,(H,55,56)(H,57,58)/t44-,45+/m0/s1
AuxInfo1/1/N:15,16,12,13,14,23,24,31,32,45,46,41,44,42,43,37,38,39,40,33,34,35,36,25,27,26,28,29,30,17,18,19,20,21,22,1,48,49,47,2,3,4,5,51,50,6,7,8,9,10,11,52,53,54,55,59,56,60,61,64,63,57,62,58,65/E:(55,56)(57,58)/F:15,16,12,13,14,23,24,31,32,45,46,41,44,42,43,37,38,39,40,33,34,35,36,25,27,26,28,29,30,17,18,19,20,21,22,1,48,49,47,2,3,4,5,51,50,6,7,8,9,10,11,52,53,54,59,55,60,56,61,64,63,57,62,58,65/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s27;s26;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39s42;s40;s41;s44s45;;;;s11s47;s48s49;s50;d9;d10;d11;;s5s6;s7s8;s11;;s9s48;s10s51;s47;s49;d56s60s63s64;s1;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s52;s59;s60;/rC:;1.0015,0,0;-5.725,5.8935,0;-4.9132,6.4799,0;-.3065,.9518,0;1.3133,.9518,0;-5.4162,4.9425,0;-4.1031,5.8909,0;6.3633,9.2754,0;8.646,7.5269,0;11.8345,6.9815,0;1.5883,-.8097,0;-6.6756,6.204,0;-4.9116,7.4799,0;-3.8026,3.1375,0;-8.3681,.9069,0;-1.2577,1.2604,0;2.2648,1.2595,0;-6.0066,4.1353,0;-3.1516,6.1986,0;5.4118,8.9677,0;8.9536,6.5754,0;-4.1112,2.1863,0;-7.7778,1.714,0;-2.2089,1.5691,0;3.2163,1.5672,0;-6.597,3.3282,0;-2.2001,6.5063,0;4.4603,8.66,0;9.2613,5.6239,0;-3.1601,1.8777,0;-7.1874,2.5211,0;4.1678,1.8749,0;-1.2486,6.8139,0;3.5088,8.3524,0;9.569,4.6724,0;5.1193,2.1825,0;-.2972,7.1216,0;2.5573,8.0447,0;9.8767,3.721,0;6.0707,2.4902,0;.6543,7.4293,0;1.6058,7.737,0;8.9252,3.4133,0;7.0222,2.7979,0;7.9737,3.1056,0;12.4783,8.2407,0;8.057,8.9129,0;9.9599,9.5283,0;12.786,7.2892,0;9.0084,9.2206,0;13.0937,6.3377,0;6.5725,10.2533,0;7.6681,7.7362,0;11.6252,6.0037,0;12.8144,10.4513,0;.5008,1.5426,0;-4.4158,4.9362,0;11.0923,7.6517,0;11.5552,11.0951,0;7.1055,8.6052,0;9.3161,8.2691,0;12.1706,9.1922,0;10.9114,9.836,0;11.8629,10.1437,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-6.8309,5.7287,0;-6.5204,6.6792,0;-7.1509,6.3592,0;-4.4116,7.4791,0;-5.4116,7.4807,0;-4.9108,7.9799,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-8.7717,1.202,0;-7.9646,.6117,0;-8.6633,.5033,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;-6.4102,4.4305,0;-5.603,3.8402,0;-2.9978,5.7228,0;-3.3055,6.6743,0;5.2579,9.4435,0;5.5656,8.492,0;8.4779,6.4216,0;9.4294,6.7293,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-7.3742,1.4188,0;-8.1813,2.0092,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;-7.0005,3.6234,0;-6.1934,3.033,0;-2.0463,6.0305,0;-2.354,6.982,0;4.3064,9.1358,0;4.6141,8.1843,0;8.7856,5.4701,0;9.7371,5.7778,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-6.7838,2.2259,0;-7.5909,2.8163,0;4.3216,1.3991,0;4.0139,2.3506,0;-1.0948,6.3382,0;-1.4025,7.2897,0;3.355,8.8281,0;3.6626,7.8766,0;9.0933,4.5186,0;10.0448,4.8263,0;5.2731,1.7068,0;4.9654,2.6583,0;-.1433,6.6459,0;-.451,7.5974,0;2.4035,8.5204,0;2.7112,7.5689,0;10.3524,3.8748,0;10.0305,3.2452,0;6.2246,2.0145,0;5.9169,2.966,0;.8082,6.9536,0;.5005,7.905,0;1.452,8.2127,0;1.7597,7.2612,0;8.7714,3.889,0;9.0791,2.9375,0;7.1761,2.3222,0;6.8684,3.2736,0;7.8199,3.5813,0;8.1276,2.6298,0;12.954,8.3945,0;12.0025,8.0868,0;7.9031,9.3887,0;8.2108,8.4372,0;10.1138,9.0525,0;9.8061,10.004,0;13.2617,7.443,0;8.8546,9.6963,0;12.7586,5.9666,0;13.5826,6.2331,0;10.6165,7.4978,0;11.8903,11.4662,0;
DuplicatesChEBI185590_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185590_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185590_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185590_s0_p0.sdf