CompChem-Database: details for selected entry

CHEMBL5191380_m1_s0_p0 (2533697)

FormulaC40H86N6O6P2
MW809.1
InChIKeyOESYEYUCWQARNS-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms54
Number_Rings2
Number_Bonds141
Rotat_Bonds37
Unbranched_Chain8
Chiral_Centers0
ONatoms12
HB_Donor4
HB_Acceptor2
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP7.62
logP10.5208
PSA201.24
MR228.455
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-422.92525
PM7_Total_Energy_ev-9319.36266
PM7_Electronic_Energy_ev-121275.3281
PM7_Dipole_Debye6.76458
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.976
PM7_LUMO_Energy_ev-0.373
PM7_COSMO_Area_square_ang838.84
PM7_COSMO_Volue_cubic_ang1112.1
PM7_Electron_Affinity_ev0.373
PM7_Ionization_Energy_ev8.976
PM7_Energy_Gap_ev8.603
PM7_Global_Hardness_ev4.3015
PM7_Global_Softness_ev0.2324770428920144
PM7_Chemical_Potential_ev-4.6745
PM7_Electronigativity_ev4.6745
PM7_Back_Donation_Energy_ev-1.075375
PM7_Electrophilicity_ev2.5399221492502617
OPENEYE_Name~{N}'-(3-aminopropyl)-~{N}'-[2-[6-[2-[bis(3-aminopropyl)amino]ethyl-(3-cyclohexylpropoxy)phosphoryl]oxyhexoxy-(3-cyclohexylpropoxy)phosphoryl]ethyl]propane-1,3-diamine
SMILESC1CCC(CC1)CCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC2CCCCC2
Canonical_SMILESNCCCN(CC[P@](=O)(OCCCC1CCCCC1)OCCCCCCO[P@@](=O)(CCN(CCCN)CCCN)OCCCC1CCCCC1)CCCN
InChI1/C40H86N6O6P2/c41-23-13-27-45(28-14-24-42)31-37-53(47,51-35-11-21-39-17-5-3-6-18-39)49-33-9-1-2-10-34-50-54(48,38-32-46(29-15-25-43)30-16-26-44)52-36-12-22-40-19-7-4-8-20-40/h39-40H,1-38,41-44H2
InChI_3D1S/C40H86N6O6P2/c41-23-13-27-45(28-14-24-42)31-37-53(47,51-35-11-21-39-17-5-3-6-18-39)49-33-9-1-2-10-34-50-54(48,38-32-46(29-15-25-43)30-16-26-44)52-36-12-22-40-19-7-4-8-20-40/h39-40H,1-38,41-44H2/t53-,54+
AuxInfo1/0/N:17,18,1,2,3,4,5,6,19,20,15,16,21,22,23,24,7,8,9,10,13,14,25,26,27,28,29,30,31,32,33,34,37,38,35,36,39,40,11,12,41,42,43,44,45,46,47,48,51,52,49,50,53,54/E:(1,2)(3,4)(5,6,7,8)(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)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s11;s12;s13;s14;;s17;s17;s18;;;;;s21;s22;s23;s24;s21;s22;s23;s24;;;s15;s16;s19;s20;s33;s34;s25;s26;s27;s28;s29s30s33;s31s32s34;;;s35;s36;s37;s38;s39d47s49s51;s40d48s50s52;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;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;/rC:;-6.883,-5.7986,0;-.8675,.4975,0;.8675,.4975,0;-7.7505,-5.3011,0;-6.0155,-5.3011,0;-.8675,1.5027,0;.8675,1.5027,0;-7.7505,-4.2959,0;-6.0155,-4.2959,0;0,2.0104,0;-6.883,-3.7882,0;-1.1275,3.3488,0;-8.0105,-2.4499,0;-1.7718,4.1135,0;-8.6548,-1.6851,0;-6.7638,3.8307,0;-7.5286,3.1864,0;-5.999,4.475,0;-8.2934,2.5421,0;-1.7615,10.3097,0;.4704,7.6604,0;-14.4895,2.5524,0;-11.8402,4.7843,0;-1.9371,11.2942,0;1.4107,7.3202,0;-15.474,2.3768,0;-11.5001,5.7247,0;-1.5859,9.3252,0;-.47,8.0006,0;-13.505,2.728,0;-12.1804,3.8439,0;-2.1751,7.6965,0;-11.8763,2.1388,0;-2.4161,4.8783,0;-9.2991,-.9203,0;-5.2342,5.1193,0;-9.0581,1.8978,0;-2.9399,7.0522,0;-11.232,1.374,0;-2.1127,12.2786,0;2.3511,6.9801,0;-16.4584,2.2012,0;-11.1599,6.665,0;-1.4103,8.3408,0;-12.5206,2.9036,0;-4.349,7.1727,0;-11.3525,-.0351,0;-3.0604,5.6431,0;-9.9434,-.1555,0;-4.4695,5.7636,0;-9.8229,1.2535,0;-3.7047,6.4079,0;-10.5877,.6092,0;.321,-.3833,0;-.321,-.3833,0;-6.562,-6.182,0;-7.204,-6.182,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-7.9206,-5.7713,0;-8.243,-5.2148,0;-5.523,-5.2148,0;-5.8454,-5.7713,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.2427,-4.3837,0;-7.9234,-3.8268,0;-5.8427,-3.8268,0;-5.5233,-4.3837,0;.3221,2.3928,0;-6.5609,-3.4058,0;-1.5099,3.0266,0;-.7451,3.6709,0;-8.3929,-2.772,0;-7.6281,-2.1277,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-9.0372,-2.0072,0;-8.2724,-1.363,0;-7.0859,4.2131,0;-6.4417,3.4483,0;-7.2064,2.804,0;-7.8507,3.5688,0;-6.3212,4.8574,0;-5.6769,4.0926,0;-7.9712,2.1597,0;-8.6155,2.9245,0;-1.2693,10.3975,0;-2.2538,10.2219,0;.3003,7.1902,0;.6405,8.1306,0;-14.5773,3.0446,0;-14.4017,2.0602,0;-11.3701,4.6142,0;-12.3104,4.9544,0;-2.4293,11.2064,0;-1.4449,11.3819,0;1.5808,7.7904,0;1.2407,6.8501,0;-15.3862,1.8846,0;-15.5618,2.8691,0;-11.9702,5.8948,0;-11.0299,5.5546,0;-1.0937,9.413,0;-2.0782,9.2374,0;-.6401,7.5304,0;-.2999,8.4708,0;-13.5928,3.2202,0;-13.4172,2.2358,0;-11.7102,3.6739,0;-12.6506,4.014,0;-2.4973,8.0789,0;-1.853,7.3141,0;-12.2587,1.8166,0;-11.4939,2.4609,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-9.6815,-1.2425,0;-8.9167,-.5982,0;-5.5564,5.5017,0;-4.9121,4.7369,0;-8.736,1.5154,0;-9.3803,2.2802,0;-2.6178,6.6698,0;-3.2621,7.4346,0;-10.8496,1.6962,0;-11.6144,1.0519,0;-2.5829,12.4487,0;-1.7303,12.6008,0;2.7335,7.3022,0;2.4389,6.4878,0;-16.6285,1.7311,0;-16.7806,2.5836,0;-11.482,7.0474,0;-10.6677,6.7528,0;
DuplicatesCHEMBL5191380_m1_s0_p0;CHEMBL5222180_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191380_m1_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191380_m1_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191380_m1_s0_p0.sdf