CompChem-Database: details for selected entry

CHEMBL5192387_m2_s0_p7 (2534761)

FormulaC41H86N6O6P2
MW821.11
InChIKeyHCBRTMHDKMHZJD-JQPUGERNNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms141
Number_Heavy_Atoms55
Number_Rings6
Number_Bonds146
Rotat_Bonds30
Unbranched_Chain5
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors14
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP5.31
logP0.5597
PSA210.12
MR231.832
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol996.43102
PM7_Total_Energy_ev-9380.94915
PM7_Electronic_Energy_ev-127500.24905
PM7_Dipole_Debye41.0903
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-18.224
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang823.72
PM7_COSMO_Volue_cubic_ang1073.85
PM7_Electron_Affinity_ev0.136
PM7_Ionization_Energy_ev-5.959
PM7_Energy_Gap_ev5.959
PM7_Global_Hardness_ev2.9795
PM7_Global_Softness_ev0.33562678301728477
PM7_Chemical_Potential_ev-4.4925
PM7_Electronigativity_ev4.4925
PM7_Back_Donation_Energy_ev-0.744875
PM7_Electrophilicity_ev3.3869032136264474
OPENEYE_Name2-[1-adamantylmethoxy-[3-[1-adamantylmethoxy-[2-[bis(3-azaniumylpropyl)ammonio]ethyl]phosphoryl]oxypropoxy]phosphoryl]ethyl-bis(3-azaniumylpropyl)ammonium
SMILESC1C2CC3CC1CC(C2)(C3)COP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC45CC6CC(C4)CC(C6)C5
Canonical_SMILES[NH3+]CCC[NH+](CC[P@](=O)(OC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)OCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CCC[NH3+]
InChI1/C41H80N6O6P2/c42-6-1-10-46(11-2-7-43)14-18-54(48,52-32-40-26-34-20-35(27-40)22-36(21-34)28-40)50-16-5-17-51-55(49,19-15-47(12-3-8-44)13-4-9-45)53-33-41-29-37-23-38(30-41)25-39(24-37)31-41/h34-39H,1-33,42-45H2/p+6/fC41H86N6O6P2/h42-47H/q+6
InChI_3D1S/C41H80N6O6P2/c42-6-1-10-46(11-2-7-43)14-18-54(48,52-32-40-26-34-20-35(27-40)22-36(21-34)28-40)50-16-5-17-51-55(49,19-15-47(12-3-8-44)13-4-9-45)53-33-41-29-37-23-38(30-41)25-39(24-37)31-41/h34-39H,1-33,42-45H2/p+6/t34-,35+,36-,37-,38+,39-,40-,41-,54-,55-/m1/s1
AuxInfo1/1/N:23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,1,2,3,4,5,6,7,8,9,10,11,12,21,22,13,14,15,16,17,18,19,20,42,43,44,45,46,47,48,49,52,53,50,51,54,55/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21,22,23,24,25)(26,27,28,29,30,31)(32,33)(34,35,36,37,38,39)(40,41)(42,43,44,45)(46,47)(48,49)(50,51)(52,53)(54,55)/F:m/E:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1s2s7;s1s3s8;s2s3s9;s4s5s10;s4s6s11;s5s6s12;s7s8s9;s10s11s12;s19;s20;;;;;;s23;s24;s25;s26;s23;s24;s25;s26;;;s27;s27;s36;s37;s28;s29;s30;s31;s32s33s36;s34s35s37;;;s21;s22;s38;s39;s40d48s50s52;s41d49s51s53;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;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;s42;s43;s44;s45;s46;s47;/rC:;2.0572,-.0972,0;1.787,.5617,0;9.7432,10.4275,0;7.686,10.5247,0;7.9562,9.8658,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;8.6839,9.0039,0;8.9019,8.4679,0;6.9604,8.5389,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;8.6804,10.1302,0;8.8961,9.5243,0;6.9682,9.6208,0;1.7946,2.2928,0;7.9486,8.1347,0;1.8206,3.2925,0;7.9226,7.1351,0;-1.0744,7.3691,0;-3.1257,5.4218,0;10.9216,7.0571,0;12.8689,5.0057,0;4.8716,5.2138,0;-1.0484,8.3688,0;-4.1254,5.4478,0;10.9476,8.0567,0;13.8686,4.9797,0;-1.1004,6.3695,0;-2.126,5.3958,0;10.8956,6.0574,0;11.8692,5.0317,0;-.1267,5.3438,0;9.8699,5.0838,0;3.8719,5.2398,0;5.8713,5.1878,0;.873,5.3178,0;8.8702,5.1098,0;-1.0224,9.3684,0;-5.125,5.4738,0;10.9736,9.0564,0;14.8682,4.9537,0;-1.1264,5.3698,0;10.8696,5.0577,0;1.8986,6.2914,0;7.8446,4.1361,0;1.8466,4.2921,0;7.8966,6.1354,0;2.8723,5.2658,0;6.8709,5.1618,0;1.8726,5.2918,0;7.8706,5.1358,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;9.7778,10.9263,0;10.2015,10.2276,0;7.2659,10.796,0;7.9149,10.9693,0;7.6866,10.2869,0;8.2686,10.2562,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;9.1628,9.1477,0;8.958,8.5858,0;9.3986,8.5257,0;9.0139,7.9807,0;6.8313,8.0559,0;6.4649,8.6059,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;8.7066,10.6296,0;9.3615,9.3417,0;6.4967,9.7872,0;1.3208,3.3055,0;2.3204,3.2795,0;8.4224,7.1221,0;7.4228,7.1481,0;-.5745,7.3561,0;-1.5742,7.3821,0;-3.1387,4.922,0;-3.1127,5.9216,0;11.4214,7.0441,0;10.4217,7.0701,0;12.8559,4.5059,0;12.8819,5.5056,0;4.8846,5.7136,0;4.8586,4.7139,0;-1.5482,8.3818,0;-.5485,8.3558,0;-4.1124,5.9476,0;-4.1384,4.948,0;10.4478,8.0697,0;11.4474,8.0437,0;13.8816,5.4796,0;13.8556,4.4799,0;-1.6002,6.3825,0;-.6005,6.3565,0;-2.139,4.896,0;-2.113,5.8956,0;11.3954,6.0444,0;10.3957,6.0704,0;11.8562,4.5319,0;11.8822,5.5316,0;-.1137,5.8436,0;-.1397,4.844,0;9.8829,5.5836,0;9.8569,4.5839,0;3.8589,4.7399,0;3.8849,5.7396,0;5.8843,5.6876,0;5.8583,4.6879,0;.886,5.8176,0;.8599,4.818,0;8.8572,4.6099,0;8.8832,5.6096,0;-1.5222,9.3814,0;-.5225,9.3554,0;-5.112,5.9736,0;-5.138,4.974,0;10.4738,9.0694,0;11.4734,9.0434,0;14.8812,5.4536,0;14.8552,4.4539,0;-1.0094,9.8683,0;-5.6249,5.4868,0;10.9866,9.5562,0;15.3681,4.9407,0;-1.1394,4.87,0;10.8566,4.5579,0;
DuplicatesCHEMBL5192387_m2_s0_p7;CHEMBL5222182_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192387_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192387_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192387_m2_s0_p7.sdf