CompChem-Database: details for selected entry

CHEMBL5186041_m2_s0_p7 (2527862)

FormulaC31H74N6O6P2
MW688.91
InChIKeyTVJQUIWTVSBJSU-IICNUCNMNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms119
Number_Heavy_Atoms45
Number_Rings2
Number_Bonds120
Rotat_Bonds30
Unbranched_Chain5
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors14
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP3.18
logP-1.4927
PSA210.12
MR192.738
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol1026.90319
PM7_Total_Energy_ev-7989.0591
PM7_Electronic_Energy_ev-92094.76402
PM7_Dipole_Debye32.22934
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-19.513
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang753.52
PM7_COSMO_Volue_cubic_ang922.38
PM7_Electron_Affinity_ev0.083
PM7_Ionization_Energy_ev-7.187
PM7_Energy_Gap_ev7.187
PM7_Global_Hardness_ev3.5935
PM7_Global_Softness_ev0.2782802281897871
PM7_Chemical_Potential_ev-4.3265
PM7_Electronigativity_ev4.3265
PM7_Back_Donation_Energy_ev-0.898375
PM7_Electrophilicity_ev2.604508452761931
OPENEYE_Namebis(3-azaniumylpropyl)-[2-[3-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-(cyclopentylmethoxy)phosphoryl]oxypropoxy-(cyclopentylmethoxy)phosphoryl]ethyl]ammonium
SMILESC1CCC(C1)COP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC2CCCC2
Canonical_SMILES[NH3+]CCC[NH+](CC[P@](=O)(OCC1CCCC1)OCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC1CCCC1)CCC[NH3+]
InChI1/C31H68N6O6P2/c32-14-5-18-36(19-6-15-33)22-26-44(38,42-28-30-10-1-2-11-30)40-24-9-25-41-45(39,43-29-31-12-3-4-13-31)27-23-37(20-7-16-34)21-8-17-35/h30-31H,1-29,32-35H2/p+6/fC31H74N6O6P2/h32-37H/q+6
InChI_3D1S/C31H68N6O6P2/c32-14-5-18-36(19-6-15-33)22-26-44(38,42-28-30-10-1-2-11-30)40-24-9-25-41-45(39,43-29-31-12-3-4-13-31)27-23-37(20-7-16-34)21-8-17-35/h30-31H,1-29,32-35H2/p+6/t44-,45+
AuxInfo1/1/N:1,2,3,4,13,14,15,16,17,5,6,7,8,18,19,20,21,22,23,24,25,26,27,28,29,30,31,11,12,9,10,32,33,34,35,36,37,38,39,42,43,40,41,44,45/E:(1,2,3,4)(5,6,7,8)(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)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s3;s4;s5s6;s7s8;s9;s10;;;;;;s13;s14;s15;s16;s13;s14;s15;s16;;;s17;s17;s26;s27;s18;s19;s20;s21;s22s23s26;s24s25s27;;;s11;s12;s28;s29;s30d38s40s42;s31d39s41s43;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;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;s32;s33;s34;s35;s36;s37;/rC:;.3117,.9519,0;-1.7516,5.7874,0;-1.4399,6.7393,0;-1.0014,0,0;-.5007,1.5426,0;-2.753,5.7874,0;-2.2523,7.33,0;-1.3079,.9519,0;-3.0595,6.7393,0;-2.2217,.5457,0;-4.6587,6.0285,0;-4.6584,-3.8203,0;-2.0185,-4.8356,0;-9.5324,7.1453,0;-8.5171,9.7852,0;-5.2678,2.4748,0;-5.5722,-4.2265,0;-1.6123,-5.7494,0;-10.4462,6.7391,0;-8.9233,10.699,0;-3.7446,-3.4142,0;-2.4247,-3.9218,0;-8.6186,7.5515,0;-8.1109,8.8714,0;-3.237,-2.0942,0;-7.2986,7.0438,0;-4.8616,1.561,0;-5.674,3.3886,0;-3.6431,-1.1804,0;-6.8924,6.13,0;-6.486,-4.6326,0;-1.2062,-6.6632,0;-11.36,6.333,0;-9.3294,11.6128,0;-2.8308,-3.008,0;-7.7048,7.9576,0;-4.9631,-.6728,0;-7.4001,4.8101,0;-3.1355,.1396,0;-5.5725,5.6224,0;-4.4555,.6472,0;-6.0801,4.3024,0;-4.0493,-.2666,0;-6.4863,5.2162,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-1.2627,5.6827,0;-1.8043,5.2902,0;-1.1895,7.1721,0;-.9835,6.5352,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-2.7012,5.2901,0;-3.2423,5.6843,0;-2.5877,7.7009,0;-1.9181,7.7019,0;-1.5585,1.3846,0;-3.3101,7.172,0;-2.0186,.0888,0;-2.4248,1.0026,0;-4.8618,6.4854,0;-4.4556,5.5716,0;-4.4553,-4.2772,0;-4.8615,-3.3634,0;-1.5616,-4.6325,0;-2.4754,-5.0387,0;-9.7354,7.6022,0;-9.3293,6.6884,0;-8.0602,9.9883,0;-8.974,9.5821,0;-5.7247,2.2717,0;-4.8109,2.6779,0;-5.3691,-4.6834,0;-5.7753,-3.7696,0;-1.1554,-5.5463,0;-2.0692,-5.9525,0;-10.2431,6.2822,0;-10.6493,7.196,0;-9.3802,10.4959,0;-8.4664,10.9021,0;-3.9477,-2.9573,0;-3.5415,-3.8711,0;-1.9678,-3.7187,0;-2.8816,-4.1249,0;-8.8216,8.0084,0;-8.4155,7.0946,0;-7.654,9.0745,0;-8.5678,8.6683,0;-2.7801,-1.8911,0;-3.6939,-2.2973,0;-6.8417,7.2469,0;-7.7555,6.8407,0;-4.4047,1.7641,0;-5.3185,1.3579,0;-6.1309,3.1855,0;-5.2171,3.5917,0;-3.1862,-.9773,0;-4.1,-1.3835,0;-7.3493,5.9269,0;-6.4355,6.3331,0;-6.2829,-5.0895,0;-6.6891,-4.1757,0;-.7493,-6.4601,0;-1.6631,-6.8663,0;-11.1569,5.8761,0;-11.5631,6.7899,0;-9.7863,11.4097,0;-8.8725,11.8159,0;-6.9429,-4.8357,0;-1.0031,-7.1201,0;-11.8169,6.1299,0;-9.5325,12.0697,0;-2.3739,-2.8049,0;-7.2479,8.1607,0;
DuplicatesCHEMBL5186041_m2_s0_p7;CHEMBL5222096_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186041_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186041_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186041_m2_s0_p7.sdf