CompChem-Database: details for selected entry

DB16305_p7 (12993)

FormulaC32H44N5O4
MW562.73
InChIKeyLSXUTRRVVSPWDZ-MNSDKKPQNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms85
Number_Heavy_Atoms41
Number_Rings4
Number_Bonds88
Rotat_Bonds12
Unbranched_Chain2
Chiral_Centers4
ONatoms9
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations1
XLogP30
XLogP2.99
logP2.2543
PSA115.43
MR167.085
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol4.27552
PM7_Total_Energy_ev-6631.37579
PM7_Electronic_Energy_ev-74326.33218
PM7_Dipole_Debye29.59542
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.943
PM7_LUMO_Energy_ev-3.888
PM7_COSMO_Area_square_ang566.13
PM7_COSMO_Volue_cubic_ang718.14
PM7_Electron_Affinity_ev3.888
PM7_Ionization_Energy_ev10.943
PM7_Energy_Gap_ev7.055
PM7_Global_Hardness_ev3.5275
PM7_Global_Softness_ev0.28348688873139616
PM7_Chemical_Potential_ev-7.4155
PM7_Electronigativity_ev7.4155
PM7_Back_Donation_Energy_ev-0.881875
PM7_Electrophilicity_ev7.7944210134656275
OPENEYE_Name[(1~{S})-2-[[(5~{S},8~{S},10~{a}~{R})-8-(benzhydrylcarbamoyl)-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10~{a}-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILESc1ccc(cc1)C(c2ccccc2)NC(=O)C3CCC4N3C(=O)C(CN(CC4)C(=O)CC(C)C)NC(=O)C(C)[NH2+]C
Canonical_SMILESC[NH2+][C@H](C(=O)N[C@H]1CN(CC[C@@H]2N(C1=O)[C@@H](CC2)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CC(C)C)C
InChI1/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/p+1/fC32H44N5O4/h33-35H/q+1
InChI_3D1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/p+1/t22-,25+,26-,27-/m0/s1
AuxInfo1/1/N:26,27,25,28,1,2,3,4,5,6,7,8,9,10,18,17,19,20,29,21,32,31,11,12,24,22,23,15,30,16,14,13,37,36,35,34,33,40,41,39,38/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(23,24)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;;s19;;s13s21;s14s17;s18s19;;;;;s15;s11s12;s16s25;s26s27s29;s13s23s24;s15s20s21;s14s30;s16s22;s28s31;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s32;s35;s36;s37;s37;/rC:9.0775,-4.5046,0;3.9557,-5.9355,0;9.0698,-3.5046,0;8.2183,-5.0163,0;4.9557,-5.9278,0;3.444,-5.0763,0;8.194,-3.0113,0;7.3425,-4.523,0;5.449,-5.052,0;3.9373,-4.2005,0;7.3259,-3.5179,0;4.9423,-4.1839,0;1.7273,-.7173,0;4.9192,-1.1684,0;-.9171,1.3867,0;.4371,-3.1029,0;3.9736,.5058,0;3.3772,1.3085,0;1.7173,1.7071,0;.7172,1.7071,0;;.7071,-.7072,0;3.3944,-.3096,0;2.4294,.9895,0;-.2782,-4.323,0;-2.1616,3.2444,0;-1.2959,4.3627,0;1.1943,-6.0058,0;-1.0434,2.3787,0;5.8011,-2.6591,0;.6895,-4.0706,0;-1.1696,3.3707,0;2.4401,-.0106,0;.0051,1,0;4.9298,-2.1684,0;1.1488,-2.4005,0;.9419,-5.0382,0;2.1034,-1.6439,0;5.7798,-.6592,0;-1.7131,.7813,0;-.5271,-2.8377,0;9.5132,-4.7499,0;3.7103,-6.3712,0;9.5005,-3.2506,0;8.2244,-5.5162,0;5.2096,-6.3585,0;2.944,-5.0824,0;8.1901,-2.5113,0;6.9129,-4.7788,0;5.949,-5.0481,0;3.6814,-3.7709,0;4.3416,.8443,0;4.3487,.1752,0;3.169,1.7631,0;3.8075,1.5631,0;1.5885,2.1902,0;2.151,1.956,0;.2848,1.9581,0;.8472,2.1899,0;-.2508,-.4326,0;-.4825,.1311,0;.2733,-.9557,0;3.1959,-.7685,0;1.9681,.7966,0;-.1519,-4.8068,0;-.4044,-3.8392,0;-.762,-4.4492,0;-2.0985,2.7484,0;-2.2247,3.7404,0;-2.6576,3.1813,0;-1.7919,4.2995,0;-.7999,4.4258,0;-1.359,4.8587,0;1.6781,-5.8796,0;.7105,-6.132,0;1.3205,-6.4896,0;-1.5394,2.3155,0;-.5474,2.4418,0;6.0465,-2.2235,0;1.1733,-3.9444,0;-.6736,3.4338,0;4.4995,-2.423,0;1.6309,-2.5331,0;.4581,-5.1644,0;1.4257,-4.912,0;
DuplicatesDB16305_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16305_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16305_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16305_p7.sdf