CompChem-Database: details for selected entry

CHEMBL5194633_m1_p0 (2537261)

FormulaC62H99N5O6
MW1010.49
InChIKeyYZDOZBVGWXUKCR-KYKNBMCKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms172
Number_Heavy_Atoms73
Number_Rings6
Number_Bonds177
Rotat_Bonds36
Unbranched_Chain19
Chiral_Centers6
ONatoms11
HB_Donor5
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors5
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP14.6
logP14.4388
PSA146.89
MR301.114
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-367.52064
PM7_Total_Energy_ev-11659.16273
PM7_Electronic_Energy_ev-192177.62096
PM7_Dipole_Debye3.12077
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.801
PM7_LUMO_Energy_ev0.215
PM7_COSMO_Area_square_ang910.83
PM7_COSMO_Volue_cubic_ang1400.84
PM7_Electron_Affinity_ev-0.215
PM7_Ionization_Energy_ev8.801
PM7_Energy_Gap_ev9.016
PM7_Global_Hardness_ev4.508
PM7_Global_Softness_ev0.22182786157941436
PM7_Chemical_Potential_ev-4.293
PM7_Electronigativity_ev4.293
PM7_Back_Donation_Energy_ev-1.127
PM7_Electrophilicity_ev2.0441269964507542
OPENEYE_Name[(4~{b}~{S},8~{S},8~{a}~{R})-4~{b},8-dimethyl-8-(pentylcarbamoyl)-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl] 4-[10-[3-[[(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]propylamino]decylamino]butanoate
SMILESc1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCCC)C)C)OC(=O)CCCNCCCCCCCCCCNCCCNC(=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)CCCNCCCCCCCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCCCC)C
InChI1/C62H99N5O6/c1-7-9-17-42-65-56(69)61(5)36-22-34-59(3)51-45-49(30-26-47(51)28-32-53(59)61)72-55(68)25-21-40-63-38-19-15-13-11-12-14-16-20-39-64-41-24-44-67-58(71)73-50-31-27-48-29-33-54-60(4,52(48)46-50)35-23-37-62(54,6)57(70)66-43-18-10-8-2/h26-27,30-31,45-46,53-54,63-64H,7-25,28-29,32-44H2,1-6H3,(H,65,69)(H,66,70)(H,67,71)/f/h65-67H
InChI_3D1S/C62H99N5O6/c1-7-9-17-42-65-56(69)61(5)36-22-34-59(3)51-45-49(30-26-47(51)28-32-53(59)61)72-55(68)25-21-40-63-38-19-15-13-11-12-14-16-20-39-64-41-24-44-67-58(71)73-50-31-27-48-29-33-54-60(4,52(48)46-50)35-23-37-62(54,6)57(70)66-43-18-10-8-2/h26-27,30-31,45-46,53-54,63-64H,7-25,28-29,32-44H2,1-6H3,(H,65,69)(H,66,70)(H,67,71)/t53-,54-,59-,60-,61+,62+/m1/s1
AuxInfo1/1/N:37,38,33,34,35,36,40,41,43,44,45,46,47,48,49,50,51,52,53,54,42,21,22,55,39,1,2,17,18,3,4,19,20,23,24,25,26,59,60,56,62,57,58,61,5,6,7,8,11,12,9,10,27,28,15,13,14,16,29,30,31,32,66,67,63,64,65,70,68,69,71,72,73/F:m/rA:172cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;s44;s49;s50;;s42;s51;s52;s53;s54;s55;s55;s13s57;s14s58;s16s61;s56s59;s60s62;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;s64;s65;s66;s67;/rC:.5098,.866,0;-20.014,-1.609,0;;-19.0091,-1.6175,0;1.5058,-.8814,0;-18.9987,.1272,0;1.5098,.8605,0;-20.5092,-.7403,0;2.0078,-.0133,0;-20.0015,.1279,0;.4981,-.8737,0;-18.5015,-.7493,0;6.1842,1.4479,0;-23.3552,3.0142,0;-1.0075,-1.7299,0;-17.0072,-1.6251,0;2.0203,1.7335,0;-21.5205,-.7346,0;3.0288,1.7326,0;-22.024,.1392,0;4.5328,-.9029,0;-20.4936,2.7594,0;3.5212,-.8973,0;-19.9926,1.8806,0;5.0414,-.0275,0;-21.506,2.7622,0;3.5288,.8513,0;-21.5107,1.0129,0;3.0202,-.024,0;-20.4984,1.01,0;4.5383,.8534,0;-22.0173,1.8861,0;2.526,.8453,0;-21.0042,.1474,0;4.2347,2.5769,0;-22.7835,1.2434,0;11.0629,4.131,0;-28.1181,5.8977,0;-1.5132,-2.5926,0;10.1223,3.7913,0;-27.3536,5.253,0;-2.0189,-3.4554,0;9.1818,3.4515,0;-26.5891,4.6084,0;-8.0301,-5.1481,0;-9.03,-5.1415,0;-7.0301,-5.1546,0;-10.03,-5.135,0;-6.0301,-5.1612,0;-11.03,-5.1284,0;8.2413,3.1118,0;-25.8246,3.9638,0;-5.0301,-5.1677,0;-12.03,-5.1219,0;-15.0186,-3.3702,0;-2.5245,-4.3181,0;7.3008,2.7721,0;-25.0602,3.3191,0;-4.0302,-5.1743,0;-13.03,-5.1154,0;-15.5129,-2.501,0;-14.5243,-4.2395,0;6.3603,2.4323,0;-24.2957,2.6745,0;-16.0072,-1.6317,0;-3.0302,-5.1808,0;-14.0299,-5.1088,0;6.9487,.8033,0;-23.1791,3.9986,0;-1.5019,-.8606,0;-17.5129,-2.4879,0;-.0076,-1.7364,0;-17.5015,-.7559,0;.2628,1.3007,0;-20.267,-2.0403,0;-.5,.0035,0;-18.7621,-2.0523,0;1.754,-1.3155,0;-18.7469,.5592,0;1.5511,1.9064,0;2.1083,2.2257,0;-21.4356,-1.2274,0;-21.9908,-.9045,0;2.9435,2.2253,0;3.4996,1.9011,0;-22.408,-.181,0;-22.4053,.4626,0;5.002,-1.0756,0;4.4437,-1.3949,0;-20.5786,3.2522,0;-20.0229,2.9283,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-19.6081,2.2002,0;-19.6108,1.5578,0;5.4257,.2923,0;5.4233,-.3502,0;-21.9751,2.9351,0;-21.4175,3.2543,0;3.7787,.4182,0;-21.2606,1.4458,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;-20.5728,-.1055,0;-21.4355,.4003,0;-21.2571,-.284,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;-22.4621,.8603,0;-23.1048,1.6265,0;-23.1665,.9221,0;10.893,4.6013,0;11.2327,3.6607,0;11.5331,4.3009,0;-27.7957,6.2799,0;-28.4404,5.5155,0;-28.5003,6.22,0;-1.9446,-2.3398,0;-1.0818,-2.8454,0;10.2922,3.321,0;9.9525,4.2615,0;-27.6759,4.8708,0;-27.0313,5.6353,0;-2.4502,-3.2025,0;-1.5875,-3.7082,0;9.3517,2.9813,0;9.012,3.9218,0;-26.9114,4.2262,0;-26.2668,4.9906,0;-8.0333,-5.6481,0;-8.0268,-4.6481,0;-9.0268,-4.6416,0;-9.0333,-5.6415,0;-7.0334,-5.6546,0;-7.0268,-4.6546,0;-10.0268,-4.635,0;-10.0333,-5.635,0;-6.0334,-5.6612,0;-6.0268,-4.6612,0;-11.0267,-4.6285,0;-11.0333,-5.6284,0;8.4112,2.6415,0;8.0714,3.582,0;-26.147,3.5815,0;-25.5023,4.346,0;-5.0334,-5.6677,0;-5.0269,-4.6677,0;-12.0267,-4.6219,0;-12.0333,-5.6219,0;-15.4532,-3.6174,0;-14.5839,-3.1231,0;-2.9559,-4.0653,0;-2.0931,-4.5709,0;7.4706,2.3018,0;7.1309,3.2423,0;-24.7378,3.7013,0;-25.3825,2.9369,0;-4.0334,-5.6743,0;-4.0269,-4.6743,0;-13.0267,-4.6154,0;-13.0332,-5.6153,0;-15.0783,-2.2538,0;-15.9475,-2.7481,0;-14.9589,-4.4867,0;-14.0896,-3.9924,0;5.978,2.7546,0;-24.3837,2.1823,0;-15.7544,-1.2003,0;-2.783,-5.6155,0;-14.2828,-5.5402,0;
DuplicatesCHEMBL5194633_m1_p0;CHEMBL5222167_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194633_m1_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194633_m1_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194633_m1_p0.sdf