CompChem-Database: details for selected entry

CHEMBL5185117_p0 (2526881)

FormulaC51H66N10O7S2
MW995.27
InChIKeyCTMIQTSKAZXRFZ-OBHYWZDXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms70
Number_Rings7
Number_Bonds142
Rotat_Bonds29
Unbranched_Chain10
Chiral_Centers3
ONatoms17
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors11
Lipinski_HB_Donors5
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP6.47
logP8.4027
PSA267.4
MR277.078
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-154.66828
PM7_Total_Energy_ev-11436.27895
PM7_Electronic_Energy_ev-178142.49058
PM7_Dipole_Debye6.71871
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.85
PM7_LUMO_Energy_ev-1.25
PM7_COSMO_Area_square_ang741.46
PM7_COSMO_Volue_cubic_ang1245.2
PM7_Electron_Affinity_ev1.25
PM7_Ionization_Energy_ev8.85
PM7_Energy_Gap_ev7.6
PM7_Global_Hardness_ev3.8
PM7_Global_Softness_ev0.2631578947368421
PM7_Chemical_Potential_ev-5.05
PM7_Electronigativity_ev5.05
PM7_Back_Donation_Energy_ev-0.95
PM7_Electrophilicity_ev3.355592105263158
OPENEYE_Name~{N}-[2-[2-[2-[3-[2-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(isobutylamino)pyrimidin-2-yl]amino]methyl]thiazol-2-yl]benzamide
SMILESc1cc(cc(c1)OCCOCCOCCNC(=O)c2ccc(cc2)c3nc(cs3)CNc4nccc(n4)NCC(C)C)C(=O)c5csc(n5)C6CCCN6C(=O)C(C7CCCCC7)NC(=O)C(C)NC
Canonical_SMILESCN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1cccc(c1)OCCOCCOCCNC(=O)c1ccc(cc1)c1scc(n1)CNc1nccc(n1)NCC(C)C)C1CCCCC1)C
InChI1/C51H66N10O7S2/c1-33(2)29-55-43-19-20-54-51(59-43)56-30-39-31-69-48(57-39)37-17-15-36(16-18-37)47(64)53-21-23-66-24-25-67-26-27-68-40-13-8-12-38(28-40)45(62)41-32-70-49(58-41)42-14-9-22-61(42)50(65)44(35-10-6-5-7-11-35)60-46(63)34(3)52-4/h8,12-13,15-20,28,31-35,42,44,52H,5-7,9-11,14,21-27,29-30H2,1-4H3,(H,53,64)(H,60,63)(H2,54,55,56,59)/f/h53,55-56,60H
InChI_3D1S/C51H66N10O7S2/c1-33(2)29-55-43-19-20-54-51(59-43)56-30-39-31-69-48(57-39)37-17-15-36(16-18-37)47(64)53-21-23-66-24-25-67-26-27-68-40-13-8-12-38(28-40)45(62)41-32-70-49(58-41)42-14-9-22-61(42)50(65)44(35-10-6-5-7-11-35)60-46(63)34(3)52-4/h8,12-13,15-20,28,31-35,42,44,52H,5-7,9-11,14,21-27,29-30H2,1-4H3,(H,53,64)(H,60,63)(H2,54,55,56,59)/t34-,42-,44-/m0/s1
AuxInfo1/1/N:38,39,37,40,27,28,29,1,30,32,33,4,7,31,5,6,2,3,8,10,42,34,44,47,48,46,45,9,43,41,12,11,51,50,36,14,13,15,18,16,17,35,19,49,23,26,24,20,21,25,22,61,59,52,57,58,54,53,55,60,56,62,65,63,64,67,68,66,69,70/E:(1,2)(6,7)(10,11)(15,16)(17,18)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8;;;s2d3;s5d6;s4d9;d7s9;d11;d12;s8;s13;;;s15s17;s14;;;;s27;s27;;s30;s28;s29;s30;s21s31;s32s33;;;;;s18;;;s42;;s45;;s47;s25s36;s26s37;s38s39s43;s10d22;s17d21;s18d20;d19s22;s25s34s35;s19s43;s22s41;s24s42;s26s49;s40s50;d23;d24;d25;d26;s16s45;s44s47;s46s48;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s57;s58;s59;s60;s61;/rC:-4.6547,7.6221,0;3.2966,6.7646,0;4.6973,5.7407,0;-5.6487,7.7324,0;3.8898,7.5761,0;5.2905,6.5523,0;-4.0615,8.4336,0;;-5.4622,9.4575,0;0,1.0051,0;-6.9551,10.532,0;1.8015,4.0938,0;3.7034,5.851,0;4.8898,7.4741,0;-6.0554,8.6459,0;-4.4623,9.3554,0;-7.4552,9.666,0;2.608,3.5026,0;.8674,-.4976,0;3.1133,5.0437,0;-8.5384,10.8731,0;1.7348,1.0051,0;-7.0498,8.7519,0;5.4799,8.2814,0;-7.0626,12.1887,0;-7.4313,14.5543,0;-3.0683,12.5373,0;-3.7112,13.3032,0;-3.4046,11.5956,0;-10.355,12.688,0;-10.3554,11.6865,0;-4.7006,13.1256,0;-4.394,11.4179,0;-9.4031,12.9942,0;-9.4037,11.3744,0;-5.047,12.182,0;-7.7989,15.9199,0;-1.3647,-1.6316,0;-.3647,-3.3636,0;-10.03,15.0513,0;2.6052,2.5026,0;4.0816,9.3035,0;.0014,-1.9976,0;3.0874,9.4109,0;-2.8779,10.0553,0;-1.8837,9.9479,0;1.0989,9.6257,0;.1047,9.7331,0;-6.5636,13.0553,0;-8.2979,15.0533,0;-.8647,-2.4976,0;.8674,1.5126,0;-8.4341,9.8769,0;3.4191,4.0899,0;1.7348,0,0;-8.8126,12.1867,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0758,9.1961,0;-7.4302,13.5543,0;-9.1645,15.5523,0;-7.6387,7.9437,0;6.4741,8.174,0;-6.5616,11.3232,0;-6.5659,15.0553,0;-3.8722,10.1627,0;2.0931,9.5183,0;-.8895,9.8405,0;2.1088,5.0457,0;-7.6198,11.2795,0;-4.4533,7.1644,0;2.7994,6.8176,0;4.8987,5.2831,0;-5.9437,7.3287,0;3.6864,8.0329,0;5.7875,6.4971,0;-3.5646,8.3784,0;-.4327,-.2506,0;-5.6656,9.9142,0;-.4337,1.2538,0;-6.4577,10.5827,0;1.3258,3.9398,0;-2.6342,12.2891,0;-2.7477,12.921,0;-3.2785,13.5538,0;-3.8832,13.7727,0;-3.4026,11.0956,0;-2.9118,11.5112,0;-10.8523,12.6364,0;-10.4579,13.1773,0;-10.4603,11.1977,0;-10.8526,11.7394,0;-4.7012,13.6256,0;-5.1929,13.2128,0;-4.8252,11.1649,0;-4.2206,10.9489,0;-9.606,13.4512,0;-8.9703,13.2446,0;-9.608,10.918,0;-5.3665,11.7974,0;-7.3656,15.6704,0;-8.2322,16.1694,0;-7.5494,16.3532,0;-.9316,-1.3816,0;-1.7977,-1.8816,0;-1.6147,-1.1986,0;-.7977,-3.6136,0;-.1147,-3.7966,0;.0684,-3.1136,0;-10.2805,15.484,0;-9.7795,14.6186,0;-10.4627,14.8008,0;2.1052,2.504,0;3.1052,2.5011,0;4.1353,9.8006,0;4.0279,8.8064,0;.2514,-2.4306,0;-.2486,-1.5646,0;3.1411,9.908,0;3.0337,8.9138,0;-2.8242,10.5524,0;-2.9316,9.5582,0;-1.9374,9.4508,0;-1.83,10.445,0;1.0452,9.1286,0;1.1526,10.1228,0;.1584,10.2302,0;.051,9.236,0;-6.3141,13.4886,0;-8.5474,14.62,0;-1.2977,-2.7476,0;1.3004,-1.7476,0;3.0346,1.2513,0;5.3709,9.5998,0;-7.8629,13.3038,0;-9.1651,16.0523,0;
DuplicatesCHEMBL5185117_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185117_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185117_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185117_p0.sdf