CompChem-Database: details for selected entry

CHEMBL5193882_m1_p7 (2536437)

FormulaC64H105N5O6
MW1040.56
InChIKeyWEJXFLOYWQERJY-OHEKJYLFNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms180
Number_Heavy_Atoms75
Number_Rings6
Number_Bonds185
Rotat_Bonds38
Unbranched_Chain21
Chiral_Centers6
ONatoms11
HB_Donor5
HB_Acceptor4
OpenEye_HB_Donors7
OpenEye_HB_Acceptors4
Lipinski_HB_Donors5
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP15.59
logP12.3848
PSA156.05
MR313.243
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-71.68001
PM7_Total_Energy_ev-11973.0456
PM7_Electronic_Energy_ev-166919.87247
PM7_Dipole_Debye52.62266
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.213
PM7_LUMO_Energy_ev-4.763
PM7_COSMO_Area_square_ang1115.03
PM7_COSMO_Volue_cubic_ang1425.52
PM7_Electron_Affinity_ev4.763
PM7_Ionization_Energy_ev11.213
PM7_Energy_Gap_ev6.45
PM7_Global_Hardness_ev3.225
PM7_Global_Softness_ev0.31007751937984496
PM7_Chemical_Potential_ev-7.988
PM7_Electronigativity_ev7.988
PM7_Back_Donation_Energy_ev-0.80625
PM7_Electrophilicity_ev9.892735503875969
OPENEYE_Name3-[[(4~{b}~{S},8~{S},8~{a}~{R})-4~{b},8-dimethyl-8-(pentylcarbamoyl)-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl]oxycarbonylamino]propyl-[12-[[4-[[(4~{b}~{S},8~{S},8~{a}~{R})-4~{b},8-dimethyl-8-(pentylcarbamoyl)-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl]oxy]-4-oxo-butyl]ammonio]dodecyl]ammonium
SMILESc1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCCC)C)C)OC(=O)CCC[NH2+]CCCCCCCCCCCC[NH2+]CCCNC(=O)Oc4ccc5c(c4)C6(CCCC(C6CC5)(C(=O)NCCCCC)C)C
Canonical_SMILESCCCCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)OC(=O)CCC[NH2+]CCCCCCCCCCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCCCC)C
InChI1/C64H103N5O6/c1-7-9-19-44-67-58(71)63(5)38-24-36-61(3)53-47-51(32-28-49(53)30-34-55(61)63)74-57(70)27-23-42-65-40-21-17-15-13-11-12-14-16-18-22-41-66-43-26-46-69-60(73)75-52-33-29-50-31-35-56-62(4,54(50)48-52)37-25-39-64(56,6)59(72)68-45-20-10-8-2/h28-29,32-33,47-48,55-56,65-66H,7-27,30-31,34-46H2,1-6H3,(H,67,71)(H,68,72)(H,69,73)/p+2/fC64H105N5O6/h65-69H/q+2
InChI_3D1S/C64H103N5O6/c1-7-9-19-44-67-58(71)63(5)38-24-36-61(3)53-47-51(32-28-49(53)30-34-55(61)63)74-57(70)27-23-42-65-40-21-17-15-13-11-12-14-16-18-22-41-66-43-26-46-69-60(73)75-52-33-29-50-31-35-56-62(4,54(50)48-52)37-25-39-64(56,6)59(72)68-45-20-10-8-2/h28-29,32-33,47-48,55-56,65-66H,7-27,30-31,34-46H2,1-6H3,(H,67,71)(H,68,72)(H,69,73)/p+2/t55-,56-,61-,62-,63+,64+/m1/s1
AuxInfo1/1/N:37,38,33,34,35,36,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,42,21,22,57,39,1,2,17,18,3,4,19,20,23,24,25,26,61,62,58,64,59,60,63,5,6,7,8,11,12,9,10,27,28,15,13,14,16,29,30,31,32,68,69,65,66,67,72,70,71,73,74,75/F:m/rA:180cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;;s7;s8;s17;s18;;;s21;s22;s21;s22;s19;s20;s9s23s27;s10s24s28;s13s25s27;s14s26s28;s29;s30;s31;s32;;;s15;s37;s38;s39;s40;s41;;s45;s45;s46;s47;s48;s49;s50;s43;s44;s51;s52;;s42;s53;s54;s55;s56;s57;s57;s13s59;s14s60;s16s63;s58s61;s62s64;d13;d14;d15;d16;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;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;s64;s64;s65;s66;s67;s68;s69;s68;s69;/rC:.5098,.866,0;19.8161,-16.8554,0;;19.8246,-15.8505,0;1.5058,-.8814,0;18.0798,-15.8401,0;1.5098,.8605,0;18.9473,-17.3506,0;2.0078,-.0133,0;18.0791,-16.8429,0;.4981,-.8737,0;18.9563,-15.3429,0;6.1842,1.4479,0;15.1928,-20.1966,0;.4868,-2.6057,0;18.1051,-13.0873,0;2.0203,1.7335,0;18.9417,-18.3619,0;3.0288,1.7326,0;18.0678,-18.8654,0;4.5328,-.9029,0;15.4476,-17.335,0;3.5212,-.8973,0;16.3265,-16.834,0;5.0414,-.0275,0;15.4448,-18.3474,0;3.5288,.8513,0;17.1942,-18.3522,0;3.0202,-.024,0;17.197,-17.3398,0;4.5383,.8534,0;16.321,-18.8587,0;2.526,.8453,0;18.0597,-17.8456,0;4.2347,2.5769,0;17.4456,-20.1995,0;11.0629,4.131,0;12.3093,-24.9595,0;-.0189,-3.4684,0;10.1223,3.7913,0;12.954,-24.195,0;.8438,-3.9741,0;9.1818,3.4515,0;13.5986,-23.4305,0;7.7457,-8.0194,0;8.6084,-8.525,0;6.883,-7.5137,0;9.4712,-9.0307,0;6.0202,-7.0081,0;10.3339,-9.5364,0;5.1575,-6.5024,0;11.1966,-10.042,0;8.2413,3.1118,0;14.2433,-22.6661,0;4.2948,-5.9967,0;12.0594,-10.5477,0;15.5103,-12.5703,0;1.7066,-4.4798,0;7.3008,2.7721,0;14.8879,-21.9016,0;3.432,-5.4911,0;12.9221,-11.0533,0;16.373,-13.076,0;14.6476,-12.0646,0;6.3603,2.4323,0;15.5326,-21.1371,0;17.2358,-13.5816,0;2.5693,-4.9854,0;13.7848,-11.559,0;6.9487,.8033,0;14.2085,-20.0205,0;1.4867,-2.6123,0;18.1116,-12.0873,0;-.0076,-1.7364,0;18.9678,-13.593,0;.2628,1.3007,0;20.2473,-17.1084,0;-.5,.0035,0;20.2593,-15.6035,0;1.754,-1.3155,0;17.6478,-15.5883,0;1.5511,1.9064,0;2.1083,2.2257,0;19.4344,-18.2771,0;19.1115,-18.8322,0;2.9435,2.2253,0;3.4996,1.9011,0;18.388,-19.2494,0;17.7444,-19.2467,0;5.002,-1.0756,0;4.4437,-1.3949,0;14.9549,-17.42,0;15.2787,-16.8644,0;3.6058,-1.3901,0;3.0507,-1.0666,0;16.0068,-16.4495,0;16.6493,-16.4522,0;5.4257,.2923,0;5.4233,-.3502,0;15.2719,-18.8166,0;14.9527,-18.2589,0;3.7787,.4182,0;16.7612,-18.102,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;18.3125,-17.4143,0;17.8068,-18.2769,0;18.491,-18.0985,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;17.8287,-19.8782,0;17.0625,-20.5208,0;17.7669,-20.5826,0;10.893,4.6013,0;11.2327,3.6607,0;11.5331,4.3009,0;12.6916,-25.2818,0;11.9271,-24.6372,0;11.987,-25.3417,0;-.4503,-3.2156,0;-.2717,-3.8998,0;10.2922,3.321,0;9.9525,4.2615,0;12.5717,-23.8727,0;13.3362,-24.5173,0;.591,-4.4055,0;1.0967,-3.5427,0;9.3517,2.9813,0;9.012,3.9218,0;13.2164,-23.1082,0;13.9809,-23.7529,0;7.9985,-7.588,0;7.4929,-8.4507,0;8.3556,-8.9564,0;8.8613,-8.0937,0;7.1358,-7.0823,0;6.6301,-7.9451,0;9.2183,-9.4621,0;9.724,-8.5993,0;6.2731,-6.5767,0;5.7674,-7.4394,0;10.0811,-9.9677,0;10.5867,-9.105,0;5.4103,-6.071,0;4.9047,-6.9338,0;10.9438,-10.4734,0;11.4495,-9.6106,0;8.4112,2.6415,0;8.0714,3.582,0;13.861,-22.3437,0;14.6255,-22.9884,0;4.5476,-5.5654,0;4.0419,-6.4281,0;11.8065,-10.979,0;12.3122,-10.1163,0;15.7631,-12.1389,0;15.2575,-13.0017,0;1.4537,-4.9111,0;1.9594,-4.0484,0;7.4706,2.3018,0;7.1309,3.2423,0;14.5057,-21.5793,0;15.2702,-22.2239,0;3.6849,-5.0597,0;3.1792,-5.9224,0;12.6693,-11.4847,0;13.1749,-10.622,0;16.1202,-13.5073,0;16.6259,-12.6446,0;14.9004,-11.6333,0;14.3947,-12.496,0;5.978,2.7546,0;16.0248,-21.2251,0;17.2325,-14.0816,0;2.3165,-5.4168,0;13.532,-11.9904,0;2.8221,-4.5541,0;14.0377,-11.1276,0;
DuplicatesCHEMBL5193882_m1_p7;CHEMBL5222341_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193882_m1_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193882_m1_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193882_m1_p7.sdf