CompChem-Database: details for selected entry

ChEBI184324_s0_p0 (99061)

FormulaC44H74NO12P
MW840.04
InChIKeyAVEBVDPJOUZBJB-ADLPPCJZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms58
Number_Rings2
Number_Bonds133
Rotat_Bonds38
Unbranched_Chain8
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP6.91
logP10.7388
PSA207.77
MR228.671
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-677.94902
PM7_Total_Energy_ev-10314.59735
PM7_Electronic_Energy_ev-145526.81583
PM7_Dipole_Debye5.95812
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.523
PM7_LUMO_Energy_ev-0.526
PM7_COSMO_Area_square_ang688.79
PM7_COSMO_Volue_cubic_ang1154.33
PM7_Electron_Affinity_ev0.526
PM7_Ionization_Energy_ev8.523
PM7_Energy_Gap_ev7.997
PM7_Global_Hardness_ev3.9985
PM7_Global_Softness_ev0.25009378516943853
PM7_Chemical_Potential_ev-4.5245
PM7_Electronigativity_ev4.5245
PM7_Back_Donation_Energy_ev-0.999625
PM7_Electrophilicity_ev2.55984747405277
OPENEYE_Name(2~{R})-2-amino-3-[[(2~{S})-3-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]-2-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESc1(c(c(oc1CCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO[P@](=O)(OC[C@H](C(=O)O)N)O
InChI1/C44H74NO12P/c1-7-9-18-24-39-34(5)35(6)41(57-39)26-20-14-10-12-16-21-27-42(46)52-29-36(30-53-58(50,51)54-31-37(45)44(48)49)55-43(47)28-22-17-13-11-15-19-25-40-33(4)32(3)38(56-40)23-8-2/h36-37H,7-31,45H2,1-6H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D1S/C44H74NO12P/c1-7-9-18-24-39-34(5)35(6)41(57-39)26-20-14-10-12-16-21-27-42(46)52-29-36(30-53-58(50,51)54-31-37(45)44(48)49)55-43(47)28-22-17-13-11-15-19-25-40-33(4)32(3)38(56-40)23-8-2/h36-37H,7-31,45H2,1-6H3,(H,48,49)(H,50,51)/t36-,37+/m0/s1
AuxInfo1/1/N:17,16,12,13,14,15,25,24,31,37,36,38,39,33,32,34,35,26,27,28,29,30,18,20,19,21,22,23,41,42,40,1,2,3,4,44,43,5,7,6,8,9,10,11,45,46,47,48,52,49,53,54,57,56,55,50,51,58/E:(48,49)(50,51)/F:17,16,12,13,14,15,25,24,31,37,36,38,39,33,32,34,35,26,27,28,29,30,18,20,19,21,22,23,41,42,40,1,2,3,4,44,43,5,7,6,8,9,10,11,45,46,47,52,48,53,49,54,57,56,55,50,51,58/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s16s18;s17;s20;s19;s21;s22;s23;s25s26;s27;s28;s29;s30;s32;s33;s34s37;s35s36;;;;s11s40;s41s42;s43;d9;d10;d11;;s5s6;s7s8;s11;;s9s41;s10s44;s40;s42;d49s53s56s57;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s44;s45;s45;s52;s53;/rC:;1.0015,0,0;-2.1143,-5.2723,0;-1.1128,-5.2723,0;-.3065,.9518,0;1.3133,.9518,0;-2.4208,-4.3205,0;-.801,-4.3205,0;7.7624,-1.5514,0;8.5891,1.2026,0;10.8546,3.5117,0;-.5888,-.8082,0;1.5883,-.8097,0;-2.7032,-6.0806,0;-.526,-6.0821,0;-3.1601,1.8777,0;-7.1767,-2.7774,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.372,-4.0119,0;.1505,-4.0129,0;6.8109,-1.8591,0;8.2814,2.1541,0;-2.2089,1.5691,0;-6.2256,-3.086,0;-4.3232,-3.7033,0;3.2163,1.5672,0;1.1019,-3.7052,0;5.8594,-2.1668,0;7.9737,3.1056,0;-5.2744,-3.3947,0;4.1678,1.8749,0;2.0534,-3.3975,0;4.9079,-2.4744,0;7.0222,2.7979,0;5.1193,2.1825,0;3.0049,-3.0898,0;3.9564,-2.7821,0;6.0707,2.4902,0;12.1137,2.8679,0;8.9231,-.2658,0;10.8261,.3495,0;11.806,3.8194,0;9.8746,.0418,0;11.4984,4.7708,0;8.5046,-2.2216,0;7.9189,.4604,0;10.1123,4.1818,0;13.6806,1.2726,0;.5008,1.5426,0;-1.6135,-3.7297,0;10.6453,2.5338,0;13.0368,.0134,0;7.9717,-.5735,0;9.5669,.9933,0;12.4214,1.9164,0;11.7776,.6572,0;12.7291,.9649,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.2991,-6.375,0;-3.1073,-5.7862,0;-2.9976,-6.4847,0;-.1212,-5.7887,0;-.9309,-6.3755,0;-.2326,-6.4869,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-7.3311,-3.253,0;-7.0224,-2.3018,0;-7.6523,-2.6231,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;-3.5263,-4.4875,0;-3.2177,-3.5363,0;-.0034,-3.5371,0;.3043,-4.4886,0;6.9647,-2.3348,0;6.657,-1.3833,0;7.8057,2.0003,0;8.7571,2.3079,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-6.0713,-2.6104,0;-6.3799,-3.5616,0;-4.4775,-4.1789,0;-4.1689,-3.2277,0;3.3701,1.0914,0;3.0624,2.0429,0;.9481,-3.2294,0;1.2558,-4.1809,0;6.0132,-2.6425,0;5.7056,-1.691,0;7.8199,3.5813,0;8.4495,3.2594,0;-5.1201,-2.9191,0;-5.4287,-3.8703,0;4.3216,1.3991,0;4.0139,2.3506,0;1.8996,-2.9217,0;2.2073,-3.8732,0;5.0617,-2.9502,0;4.7541,-1.9987,0;7.1761,2.3222,0;6.8684,3.2736,0;4.9654,2.6583,0;5.2731,1.7068,0;2.8511,-2.6141,0;3.1588,-3.5655,0;4.1103,-3.2579,0;3.8026,-2.3064,0;6.2246,2.0145,0;5.9169,2.966,0;12.5895,3.0217,0;11.638,2.714,0;9.077,-.7416,0;8.7693,.2099,0;10.6723,.8253,0;10.98,-.1262,0;12.2818,3.9732,0;10.0285,-.4339,0;11.0094,4.8755,0;11.8334,5.1419,0;10.1695,2.38,0;13.5257,-.0912,0;
DuplicatesChEBI184324_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184324_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184324_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184324_s0_p0.sdf