CompChem-Database: details for selected entry

CHEMBL111931_p7 (13039)

FormulaC41H66N9O6
MW781.03
InChIKeyQFONWDPEYQXZGA-QOOJDPEONA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms122
Number_Heavy_Atoms56
Number_Rings3
Number_Bonds124
Rotat_Bonds30
Unbranched_Chain6
Chiral_Centers5
ONatoms15
HB_Donor8
HB_Acceptor8
OpenEye_HB_Donors11
OpenEye_HB_Acceptors8
Lipinski_HB_Donors8
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP3.69
logP4.2923
PSA245.17
MR218.28
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-181.10532
PM7_Total_Energy_ev-9372.85328
PM7_Electronic_Energy_ev-127165.79067
PM7_Dipole_Debye26.71824
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.02
PM7_LUMO_Energy_ev-3.459
PM7_COSMO_Area_square_ang691.67
PM7_COSMO_Volue_cubic_ang1036.46
PM7_Electron_Affinity_ev3.459
PM7_Ionization_Energy_ev11.02
PM7_Energy_Gap_ev7.561
PM7_Global_Hardness_ev3.7805
PM7_Global_Softness_ev0.264515275757175
PM7_Chemical_Potential_ev-7.2395
PM7_Electronigativity_ev7.2395
PM7_Back_Donation_Energy_ev-0.945125
PM7_Electrophilicity_ev6.931670447030816
OPENEYE_Name[6-[[(1~{S})-2-[[3-[[(1~{S},2~{S})-4-[[(1~{S},2~{S})-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium
SMILESc1ccc(cc1)CC(C(=O)NCCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cnc(nc3N)C)C(C)CC)O)NC(=O)CCCCC[NH3+]
Canonical_SMILESCC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@@H](NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC[NH3+])CC1CCCCC1)O)C
InChI1/C41H65N9O6/c1-4-27(2)38(41(56)46-26-31-25-45-28(3)47-39(31)43)50-37(54)24-34(51)32(22-29-14-8-5-9-15-29)48-36(53)19-21-44-40(55)33(23-30-16-10-6-11-17-30)49-35(52)18-12-7-13-20-42/h6,10-11,16-17,25,27,29,32-34,38,51H,4-5,7-9,12-15,18-24,26,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,52)(H,50,54)(H2,43,45,47)/p+1/fC41H66N9O6/h42,44,46,48-50H,43H2/q+1
InChI_3D1S/C41H65N9O6/c1-4-27(2)38(41(56)46-26-31-25-45-28(3)47-39(31)43)50-37(54)24-34(51)32(22-29-14-8-5-9-15-29)48-36(53)19-21-44-40(55)33(23-30-16-10-6-11-17-30)49-35(52)18-12-7-13-20-42/h6,10-11,16-17,25,27,29,32-34,38,51H,4-5,7-9,12-15,18-24,26,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,52)(H,50,54)(H2,43,45,47)/p+1/t27-,32-,33-,34-,38-/m0/s1
AuxInfo1/1/N:23,24,22,31,16,1,33,17,18,2,3,32,34,19,20,4,5,27,29,36,35,30,25,28,6,26,39,10,21,7,8,40,38,41,11,13,12,37,9,15,14,45,44,47,42,46,43,50,49,48,56,51,53,52,55,54/E:(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;s7;s8;s11;s12;s13;s21;s23;s27;s32;s33;s29;s34;s14;s15s25;s24s31s37;s30;s28s40;s6d10;d9s10;s9;s36;s14s26;s15s35;s12s37;s11s38;s13s40;d11;d12;d13;d14;d15;s41;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s44;s44;s45;s45;s46;s47;s48;s49;s50;s56;s45;/rC:-14.2247,2.8944,0;-14.229,3.8944,0;-13.3594,2.393,0;-13.3592,4.3982,0;-12.4896,2.8968,0;0,1.0051,0;-12.4851,3.902,0;;.8674,-.4976,0;1.7348,1.0051,0;-9.8904,6.4056,0;-4.7448,-2.0155,0;-7.7496,1.4444,0;-2.3783,-2.3783,0;-10.2532,4.039,0;-3.1875,3.8502,0;-4.1722,3.6761,0;-2.5399,3.0882,0;-4.5129,2.7304,0;-2.8805,2.1424,0;-3.8687,1.9588,0;2.6023,1.5026,0;-5.8396,-4.3831,0;-3.6078,-4.246,0;-11.6197,4.4032,0;-1.5143,-.8771,0;-9.0251,6.9068,0;-5.246,-1.1502,0;-8.2508,2.3097,0;-5.3831,1.0817,0;-4.9743,-3.8819,0;-8.1598,7.408,0;-7.2944,7.9092,0;-6.4291,8.4103,0;-8.752,3.1751,0;-5.5638,8.9115,0;-3.2436,-2.8795,0;-10.7544,4.9044,0;-4.1089,-3.3807,0;-6.2484,.5805,0;-5.7472,-.2849,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-4.6984,9.4127,0;-2.3797,-1.3783,0;-9.2532,4.0404,0;-3.7448,-2.0142,0;-9.8891,5.4056,0;-6.7496,1.4458,0;-10.7572,6.9044,0;-5.2436,-2.8823,0;-8.2484,.5777,0;-1.5116,-2.8771,0;-10.752,3.1723,0;-6.6125,-.7861,0;-14.6574,2.6438,0;-14.6627,4.1432,0;-13.3595,1.893,0;-13.3613,4.8982,0;-12.057,2.6462,0;-.4337,1.2538,0;-2.7555,4.1021,0;-3.3596,4.3196,0;-4.1729,4.1761,0;-4.6648,3.7618,0;-2.1058,2.84,0;-2.2205,3.4729,0;-4.9462,2.9798,0;-4.8345,2.3476,0;-2.8769,1.6425,0;-2.3877,2.0582,0;-3.6952,1.4898,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-6.0902,-3.9504,0;-5.589,-4.8157,0;-6.2723,-4.6337,0;-3.1751,-3.9954,0;-4.0404,-4.4966,0;-3.3572,-4.6787,0;-11.8703,4.8358,0;-11.3691,3.9705,0;-1.2637,-1.3098,0;-1.7649,-.4444,0;-9.2757,7.3394,0;-8.7745,6.4741,0;-4.8133,-.8996,0;-5.6787,-1.4008,0;-8.6835,2.0591,0;-7.8181,2.5603,0;-5.1325,.649,0;-5.6337,1.5143,0;-4.7237,-4.3145,0;-5.2249,-3.4492,0;-8.4104,7.8406,0;-7.9092,6.9753,0;-7.545,8.3418,0;-7.0438,7.4765,0;-6.6797,8.843,0;-6.1785,7.9777,0;-9.1847,2.9245,0;-8.3193,3.4257,0;-5.8144,9.3442,0;-5.3132,8.4789,0;-2.993,-3.3122,0;-11.005,5.337,0;-4.3595,-2.948,0;-6.6811,.3299,0;-5.3145,-.0343,0;1.3004,-1.7476,0;.4344,-1.7476,0;-4.949,9.8454,0;-4.4478,8.9801,0;-2.813,-1.1289,0;-9.0038,4.4738,0;-3.4954,-1.5808,0;-9.4557,5.1562,0;-6.5002,1.8792,0;-6.6118,-1.2861,0;-4.2658,9.6633,0;
DuplicatesCHEMBL111931_p7;CHEMBL1203095_m2_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111931_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111931_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111931_p7.sdf