CompChem-Database: details for selected entry

CHEMBL5199433_m2 (2542394)

FormulaC64H80N4O4P
MW1000.33
InChIKeyBBFPNMFQHWUOCE-XVUGOASVNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms153
Number_Heavy_Atoms73
Number_Rings6
Number_Bonds158
Rotat_Bonds38
Unbranched_Chain11
Chiral_Centers0
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP14.1
logP12.7174
PSA129.99
MR306.307
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-12.7593
PM7_Total_Energy_ev-11039.28701
PM7_Electronic_Energy_ev-158085.50877
PM7_Dipole_Debye38.16237
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.225
PM7_LUMO_Energy_ev-3.434
PM7_COSMO_Area_square_ang975.49
PM7_COSMO_Volue_cubic_ang1344.18
PM7_Electron_Affinity_ev3.434
PM7_Ionization_Energy_ev10.225
PM7_Energy_Gap_ev6.791
PM7_Global_Hardness_ev3.3955
PM7_Global_Softness_ev0.2945074363127669
PM7_Chemical_Potential_ev-6.8295
PM7_Electronigativity_ev6.8295
PM7_Back_Donation_Energy_ev-0.848875
PM7_Electrophilicity_ev6.868218266823737
OPENEYE_Name[12-oxo-12-[[2-(4-phenylbutanoylamino)-1,1-bis[(4-phenylbutanoylamino)methyl]ethyl]amino]dodecyl]-triphenyl-phosphonium
SMILESc1ccc(cc1)CCCC(=O)NCC(CNC(=O)CCCc2ccccc2)(CNC(=O)CCCc3ccccc3)NC(=O)CCCCCCCCCCC[P+](c4ccccc4)(c5ccccc5)c6ccccc6
Canonical_SMILESO=C(NCC(NC(=O)CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)(CNC(=O)CCCc1ccccc1)CNC(=O)CCCc1ccccc1)CCCc1ccccc1
InChI1/C64H79N4O4P/c69-60(47-28-37-54-31-14-8-15-32-54)65-51-64(52-66-61(70)48-29-38-55-33-16-9-17-34-55,53-67-62(71)49-30-39-56-35-18-10-19-36-56)68-63(72)46-26-6-4-2-1-3-5-7-27-50-73(57-40-20-11-21-41-57,58-42-22-12-23-43-58)59-44-24-13-25-45-59/h8-25,31-36,40-45H,1-7,26-30,37-39,46-53H2,(H3-,65,66,67,68,69,70,71,72)/p+1/fC64H80N4O4P/h65-68H/q+1
InChI_3D1S/C64H81N4O4P/c69-60(47-28-37-54-31-14-8-15-32-54)65-51-64(52-66-61(70)48-29-38-55-33-16-9-17-34-55,53-67-62(71)49-30-39-56-35-18-10-19-36-56)68-63(72)46-26-6-4-2-1-3-5-7-27-50-73(57-40-20-11-21-41-57,58-42-22-12-23-43-58)59-44-24-13-25-45-59/h8-25,31-36,40-45,73H,1-7,26-30,37-39,46-53H2,(H,65,69)(H,66,70)(H,67,71)(H,68,72)
AuxInfo1/6/N:55,54,56,53,57,52,58,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,51,59,48,49,50,19,20,21,22,23,24,41,42,43,25,26,27,28,29,30,47,44,45,46,63,60,61,62,31,32,33,34,35,36,37,38,39,40,64,65,66,67,68,69,70,71,72,73/E:(8,9,10)(11,12,13)(14,15,16,17,18,19)(20,21,22,23,24,25)(28,29,30)(31,32,33,34,35,36)(37,38,39)(40,41,42,43,44,45)(47,48,49)(51,52,53)(54,55,56)(57,58,59)(60,61,62)(65,66,67)(69,70,71)/F:m/E:m/CRV:69-1,73+1/rA:153nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;d6;s6;s7;d8;s9;d10;s11;d12;s13;d14;s15;d16;s17;d18;d19s20;d21s22;d23s24;d25s26;d27s28;d29s30;;;;;s31;s32;s33;s37;s38;s39;s40;s41s44;s42s45;s43s46;s47;s51;s52;s53;s54;s55;s56;s57;s58;;;;s59;s60s61s62;s37s60;s38s61;s39s62;s40s64;d37;d38;d39;d40;s34s35s36s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s65;s66;s67;s68;/rC:;9.3764,7.6444,0;-7.6444,9.3764,0;1.732,25.7708,0;-2.0284,22.0104,0;5.4924,22.0104,0;-.8675,.4975,0;.8675,.4975,0;8.8789,8.5119,0;8.8789,6.7769,0;-7.1469,8.5089,0;-7.1469,10.2439,0;.8645,25.2733,0;2.5995,25.2733,0;-1.5309,21.1429,0;-1.5309,22.8779,0;4.9949,22.8779,0;4.9949,21.1429,0;-.8675,1.5027,0;.8675,1.5027,0;7.8737,8.5119,0;7.8737,6.7769,0;-6.1417,8.5089,0;-6.1417,10.2439,0;.8645,24.2681,0;2.5995,24.2681,0;-.5257,21.1429,0;-.5257,22.8779,0;3.9897,22.8779,0;3.9897,21.1429,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;1.732,23.7604,0;-.018,22.0104,0;3.482,22.0104,0;0,6.0104,0;3.366,7.6444,0;-1.634,9.3764,0;1.732,10.0104,0;0,3.0104,0;6.366,7.6444,0;-4.634,9.3764,0;0,5.0104,0;4.366,7.6444,0;-2.634,9.3764,0;1.732,11.0104,0;0,4.0104,0;5.366,7.6444,0;-3.634,9.3764,0;1.732,12.0104,0;1.732,13.0104,0;1.732,14.0104,0;1.732,15.0104,0;1.732,16.0104,0;1.732,17.0104,0;1.732,18.0104,0;1.732,19.0104,0;1.732,20.0104,0;.866,7.5104,0;1.866,8.5104,0;-.134,8.5104,0;1.732,21.0104,0;.866,8.5104,0;.866,6.5104,0;2.866,8.5104,0;-1.134,8.5104,0;.866,9.5104,0;-.866,6.5104,0;2.866,6.7784,0;-1.134,10.2425,0;2.5981,9.5104,0;1.732,22.0104,0;0,-.5,0;9.8764,7.6444,0;-8.1444,9.3764,0;1.732,26.2708,0;-2.5284,22.0104,0;5.9924,22.0104,0;-1.3001,.2469,0;1.3001,.2469,0;9.1296,8.9445,0;9.1296,6.3442,0;-7.3975,8.0763,0;-7.3975,10.6766,0;.4319,25.5239,0;3.0322,25.5239,0;-1.7815,20.7102,0;-1.7815,23.3105,0;5.2456,23.3106,0;5.2456,20.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.625,8.9456,0;7.625,6.3431,0;-5.893,8.0752,0;-5.893,10.6777,0;.4308,24.0194,0;3.0333,24.0194,0;-.2769,20.7092,0;-.2769,23.3116,0;3.741,23.3117,0;3.741,20.7092,0;.5,3.0104,0;-.5,3.0104,0;6.366,8.1444,0;6.366,7.1444,0;-4.634,8.8764,0;-4.634,9.8764,0;-.5,5.0104,0;.5,5.0104,0;4.366,7.1444,0;4.366,8.1444,0;-2.634,9.8764,0;-2.634,8.8764,0;2.232,11.0104,0;1.232,11.0104,0;.5,4.0104,0;-.5,4.0104,0;5.366,8.1444,0;5.366,7.1444,0;-3.634,8.8764,0;-3.634,9.8764,0;2.232,12.0104,0;1.232,12.0104,0;2.232,13.0104,0;1.232,13.0104,0;2.232,14.0104,0;1.232,14.0104,0;2.232,15.0104,0;1.232,15.0104,0;2.232,16.0104,0;1.232,16.0104,0;2.232,17.0104,0;1.232,17.0104,0;2.232,18.0104,0;1.232,18.0104,0;2.232,19.0104,0;1.232,19.0104,0;2.232,20.0104,0;1.232,20.0104,0;.366,7.5104,0;1.366,7.5104,0;1.866,8.0104,0;1.866,9.0104,0;-.134,9.0104,0;-.134,8.0104,0;2.232,21.0104,0;1.232,21.0104,0;1.299,6.2604,0;3.116,8.9434,0;-1.384,8.0774,0;.433,9.7604,0;
DuplicatesCHEMBL5199433_m2;CHEMBL5222604
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199433_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199433_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199433_m2.sdf