CompChem-Database: details for selected entry

ChEBI190845_s0_p7 (104728)

FormulaC45H78NO10P
MW824.09
InChIKeyOVXIMROCPJPGIZ-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms57
Number_Rings2
Number_Bonds137
Rotat_Bonds38
Unbranched_Chain10
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.69
logP10.6487
PSA172.09
MR232.963
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-590.58447
PM7_Total_Energy_ev-9900.23921
PM7_Electronic_Energy_ev-136525.65016
PM7_Dipole_Debye10.40272
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.47
PM7_LUMO_Energy_ev0.73
PM7_COSMO_Area_square_ang721.67
PM7_COSMO_Volue_cubic_ang1127.13
PM7_Electron_Affinity_ev-0.73
PM7_Ionization_Energy_ev8.47
PM7_Energy_Gap_ev9.2
PM7_Global_Hardness_ev4.6
PM7_Global_Softness_ev0.21739130434782608
PM7_Chemical_Potential_ev-3.87
PM7_Electronigativity_ev3.87
PM7_Back_Donation_Energy_ev-1.15
PM7_Electrophilicity_ev1.6279239130434782
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]-2-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]propyl] phosphate
SMILESc1(c(c(oc1CCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)([O-])OCC[NH3+])C)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C45H78NO10P/c1-7-9-20-26-41-37(5)38(6)43(56-41)28-21-16-12-10-11-13-18-23-29-44(47)51-33-39(34-53-57(49,50)52-32-31-46)54-45(48)30-24-19-15-14-17-22-27-42-36(4)35(3)40(55-42)25-8-2/h39H,7-34,46H2,1-6H3,(H,49,50)/f/h46H
InChI_3D1S/C45H78NO10P/c1-7-9-20-26-41-37(5)38(6)43(56-41)28-21-16-12-10-11-13-18-23-29-44(47)51-33-39(34-53-57(49,50)52-32-31-46)54-45(48)30-24-19-15-14-17-22-27-42-36(4)35(3)40(55-42)25-8-2/h39H,7-34,46H2,1-6H3,(H,49,50)/p+1/t39-/m1/s1
AuxInfo1/1/N:16,15,11,12,13,14,24,23,30,39,40,36,37,35,38,32,31,33,34,25,27,26,28,29,17,19,18,20,21,22,41,42,43,44,1,2,3,4,45,5,7,6,8,9,10,46,47,48,49,52,53,55,56,54,50,51,57/E:(49,50)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16;s19;s18;s20;s21;s22;s24s25;s26;s27;s28;s29;s31;s32;s33;s34s35;s36;s37s39;;s41;;;s43s44;s41;d9;d10;;s5s6;s7s8;;s9s43;s10s45;s42;s44;d49s52s55s56;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;s41;s42;s42;s43;s43;s44;s44;s45;s46;s46;s46;/rC:;1.0015,0,0;22.9601,2.836,0;22.1482,2.2496,0;-.3065,.9518,0;1.3133,.9518,0;22.6513,3.7871,0;21.3382,2.8386,0;10.8718,-.5459,0;8.5891,1.2026,0;-.5888,-.8082,0;1.5883,-.8097,0;23.9107,2.5256,0;22.1466,1.2496,0;-3.1601,1.8777,0;25.6032,7.8227,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.2417,4.5942,0;20.3867,2.531,0;11.8233,-.2382,0;8.2814,2.1541,0;-2.2089,1.5691,0;25.0128,7.0155,0;23.832,5.4013,0;3.2163,1.5672,0;19.4352,2.2233,0;12.7748,.0695,0;7.9737,3.1056,0;24.4224,6.2084,0;4.1678,1.8749,0;18.4837,1.9156,0;13.7263,.3772,0;7.0222,2.7979,0;5.1193,2.1825,0;17.5322,1.6079,0;14.6777,.6848,0;6.0707,2.4902,0;16.5807,1.3002,0;15.6292,.9925,0;2.5177,-2.3372,0;3.4692,-2.0295,0;9.1781,-.1834,0;7.2751,-.7988,0;8.2266,-.4911,0;1.5662,-2.6449,0;10.6625,-1.5237,0;9.5669,.9933,0;5.0645,-.4626,0;.5008,1.5426,0;21.6509,3.7933,0;5.6798,-2.3656,0;10.1296,.1243,0;7.9189,.4604,0;4.4206,-1.7218,0;6.3236,-1.1065,0;5.3721,-1.4141,0;-.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;23.7555,2.0503,0;24.0659,3.0009,0;24.386,2.3704,0;21.6466,1.2504,0;22.6466,1.2488,0;22.1458,.7496,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;26.0068,7.5275,0;25.1996,8.1179,0;25.8984,8.2262,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;23.6452,4.299,0;22.8381,4.8894,0;20.2328,3.0067,0;20.5405,2.0552,0;11.9771,-.7139,0;11.6694,.2375,0;8.7571,2.3079,0;7.8057,2.0003,0;-2.0546,2.0446,0;-2.3632,1.0935,0;24.6092,7.3107,0;25.4164,6.7204,0;24.2356,5.1061,0;23.4285,5.6965,0;3.3701,1.0914,0;3.0624,2.0429,0;19.2813,2.699,0;19.589,1.7475,0;12.9286,-.4063,0;12.6209,.5452,0;7.8199,3.5813,0;8.4495,3.2594,0;24.0189,6.5036,0;24.826,5.9132,0;4.3216,1.3991,0;4.0139,2.3506,0;18.3299,2.3913,0;18.6375,1.4398,0;13.8801,-.0986,0;13.5724,.8529,0;6.8684,3.2736,0;7.1761,2.3222,0;5.2731,1.7068,0;4.9654,2.6583,0;17.3784,2.0836,0;17.686,1.1322,0;14.8316,.2091,0;14.5239,1.1606,0;5.9169,2.966,0;6.2246,2.0145,0;16.4269,1.776,0;16.7346,.8245,0;15.7831,.5168,0;15.4754,1.4683,0;2.6715,-2.8129,0;2.3638,-1.8614,0;3.3153,-1.5538,0;3.623,-2.5053,0;9.3319,-.6591,0;9.0242,.2923,0;7.1213,-.323,0;7.429,-1.2745,0;8.3804,-.9668,0;1.72,-3.1206,0;1.4123,-2.1691,0;1.0904,-2.7987,0;
DuplicatesChEBI190845_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190845_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190845_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190845_s0_p7.sdf