CompChem-Database: details for selected entry

CHEMBL103160_p0 (3270)

FormulaC44H75N5O6
MW770.11
InChIKeyQNMFKJDZFTYBGY-NZXRQGFGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms55
Number_Rings4
Number_Bonds133
Rotat_Bonds27
Unbranched_Chain4
Chiral_Centers5
ONatoms11
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.64
logP6.4866
PSA132.47
MR228.884
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-320.49328
PM7_Total_Energy_ev-9122.32431
PM7_Electronic_Energy_ev-123281.91586
PM7_Dipole_Debye4.0167
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.624
PM7_LUMO_Energy_ev0.206
PM7_COSMO_Area_square_ang754.1
PM7_COSMO_Volue_cubic_ang1042.72
PM7_Electron_Affinity_ev-0.206
PM7_Ionization_Energy_ev8.624
PM7_Energy_Gap_ev8.83
PM7_Global_Hardness_ev4.415
PM7_Global_Softness_ev0.22650056625141562
PM7_Chemical_Potential_ev-4.209
PM7_Electronigativity_ev4.209
PM7_Back_Donation_Energy_ev-1.10375
PM7_Electrophilicity_ev2.0063058890147225
OPENEYE_Name(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-~{N}-[2-(1-piperidyl)ethyl]hexanamide
SMILESc1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCN4CCCCC4)C(C)C)O)CCCC
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCN1CCCCC1)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C44H75N5O6/c1-5-6-20-38(46-40(30-35-18-12-8-13-19-35)44(53)49-26-21-36(22-27-49)55-32-54-4)43(52)47-39(29-34-16-10-7-11-17-34)41(50)31-37(33(2)3)42(51)45-23-28-48-24-14-9-15-25-48/h8,12-13,18-19,33-34,36-41,46,50H,5-7,9-11,14-17,20-32H2,1-4H3,(H,45,51)(H,47,52)/f/h45,47H
InChI_3D1S/C44H75N5O6/c1-5-6-20-38(46-40(30-35-18-12-8-13-19-35)44(53)49-26-21-36(22-27-49)55-32-54-4)43(52)47-39(29-34-16-10-7-11-17-34)41(50)31-37(33(2)3)42(51)45-23-28-48-24-14-9-15-25-48/h8,12-13,18-19,33-34,36-41,46,50H,5-7,9-11,14-17,20-32H2,1-4H3,(H,45,51)(H,47,52)/t37-,38-,39-,40-,41-/m0/s1
AuxInfo1/1/N:26,27,28,29,32,33,10,1,13,11,12,2,3,14,15,16,17,4,5,34,18,19,37,20,21,22,23,36,31,30,35,38,42,24,6,25,40,41,43,39,44,8,9,7,47,49,48,46,45,53,51,52,50,55,54/E:(2,3)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(26,27)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s13;s11;s12;;;s14;s15;s18;s19;s16s17;s18s19;;;;;s6;s24;s26;s32;s33;;;s36;;s7s30;s8s35;s9s34;s27s28s40;s31;s35s43;s7s22s23;s20s21s36;s8s37;s9s43;s39s41;d7;d8;d9;s44;s25s38;s29s38;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s53;/rC:-9.8712,11.7156,0;-10.3738,10.851,0;-8.8712,11.7185,0;-9.8712,9.9804,0;-8.3686,10.8479,0;-8.866,9.9745,0;-8.7321,7.7424,0;-.866,5.5104,0;-5.366,7.3764,0;-5.1613,2.2229,0;-5.5042,3.1623,0;-4.1773,2.0444,0;;-.8675,.4975,0;.8675,.4975,0;-4.8566,3.931,0;-3.5297,2.8132,0;-7.8646,4.4795,0;-9.5996,4.4795,0;-.8675,1.5027,0;.8675,1.5027,0;-7.8646,5.4847,0;-9.5996,5.4847,0;-3.866,3.7604,0;-8.7321,3.982,0;-6.366,11.3764,0;.134,7.5104,0;1.134,6.5104,0;-11.7818,.3404,0;-8.366,9.1085,0;-3.866,5.5104,0;-6.366,10.3764,0;-6.366,9.3764,0;-6.366,8.3764,0;-1.866,6.5104,0;0,3.0104,0;0,4.0104,0;-10.4977,1.8737,0;-7.866,8.2424,0;-.866,6.5104,0;-6.366,7.3764,0;.134,6.5104,0;-3.866,6.5104,0;-2.866,6.5104,0;-8.7321,5.9924,0;0,2.0104,0;0,5.0104,0;-4.866,6.5104,0;-7.366,7.3764,0;-9.5981,8.2424,0;-1.7321,5.0104,0;-4.866,8.2424,0;-2.866,7.5104,0;-9.8556,2.6404,0;-11.1397,1.107,0;-10.1212,12.1486,0;-10.8738,10.8517,0;-8.6218,12.1518,0;-10.1224,9.5482,0;-7.8686,10.8494,0;-5.1628,1.7229,0;-5.6538,2.1366,0;-5.9372,2.9123,0;-5.8252,3.5456,0;-3.7451,1.7932,0;-4.3502,1.5753,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.2896,4.181,0;-4.6865,4.4012,0;-3.0952,3.0606,0;-3.2098,2.4289,0;-7.6945,4.0094,0;-7.3721,4.5659,0;-10.092,4.5659,0;-9.7697,4.0094,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.3723,5.397,0;-7.6917,5.9539,0;-9.7724,5.9539,0;-10.0918,5.397,0;-3.3733,3.8453,0;-8.411,3.5987,0;-5.866,11.3764,0;-6.866,11.3764,0;-6.366,11.8764,0;-.366,7.5104,0;.634,7.5104,0;.134,8.0104,0;1.134,7.0104,0;1.134,6.0104,0;1.634,6.5104,0;-12.1651,.6614,0;-11.3984,.0194,0;-12.1028,-.043,0;-8.799,8.8585,0;-7.933,9.3585,0;-3.366,5.5104,0;-4.366,5.5104,0;-6.866,10.3764,0;-5.866,10.3764,0;-6.866,9.3764,0;-5.866,9.3764,0;-6.866,8.3764,0;-5.866,8.3764,0;-1.866,7.0104,0;-1.866,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-10.881,2.1947,0;-10.1143,1.5527,0;-7.433,8.4924,0;-.866,7.0104,0;-6.366,6.8764,0;.134,6.0104,0;-3.866,7.0104,0;-2.866,6.0104,0;.433,5.2604,0;-5.116,6.0774,0;-7.616,6.9434,0;-3.299,7.7604,0;
DuplicatesCHEMBL103160_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103160_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103160_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103160_p0.sdf