CHEMBL5199897_s0_p0 (2542889) |
Formula | C26H33N3O2 |
MW | 419.57 |
InChIKey | GGBPMFPEZHKVNQ-VEORKLDJNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 64 |
Number_Heavy_Atoms | 31 |
Number_Rings | 4 |
Number_Bonds | 67 |
Rotat_Bonds | 11 |
Unbranched_Chain | 3 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.67 |
logP | 3.7657 |
PSA | 61.44 |
MR | 127.131 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -56.38911 |
PM7_Total_Energy_ev | -4788.83421 |
PM7_Electronic_Energy_ev | -45787.81525 |
PM7_Dipole_Debye | 5.34598 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.885 |
PM7_LUMO_Energy_ev | 0.181 |
PM7_COSMO_Area_square_ang | 432.1 |
PM7_COSMO_Volue_cubic_ang | 551.83 |
PM7_Electron_Affinity_ev | -0.181 |
PM7_Ionization_Energy_ev | 8.885 |
PM7_Energy_Gap_ev | 9.066 |
PM7_Global_Hardness_ev | 4.533 |
PM7_Global_Softness_ev | 0.22060445621001545 |
PM7_Chemical_Potential_ev | -4.352 |
PM7_Electronigativity_ev | 4.352 |
PM7_Back_Donation_Energy_ev | -1.13325 |
PM7_Electrophilicity_ev | 2.089113611294948 |
OPENEYE_Name | (3~{S})-~{N}-indan-2-yl-3-phenyl-~{N}'-(2-pyrrolidin-1-ylethyl)pentanediamide |
SMILES | c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCCN4CCCC4 |
Canonical_SMILES | O=C(C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)NCCN1CCCC1 |
InChI | 1/C26H33N3O2/c30-25(27-12-15-29-13-6-7-14-29)18-23(20-8-2-1-3-9-20)19-26(31)28-24-16-21-10-4-5-11-22(21)17-24/h1-5,8-11,23-24H,6-7,12-19H2,(H,27,30)(H,28,31)/f/h27-28H |
InChI_3D | 1S/C26H33N3O2/c30-25(27-12-15-29-13-6-7-14-29)18-23(20-8-2-1-3-9-20)19-26(31)28-24-16-21-10-4-5-11-22(21)17-24/h1-5,8-11,23-24H,6-7,12-19H2,(H,27,30)(H,28,31)/t23-/m0/s1 |
AuxInfo | 1/1/N:1,4,5,2,3,17,18,8,9,6,7,25,19,20,24,15,16,23,22,12,10,11,26,21,14,13,29,28,27,31,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(21,22)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s15s16;s13;s14;;s24;s12s22s23;s19s20s24;s13s21;s14s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;/rC:-4.134,7.0355,0;3.0557,13.4012,0;2.3073,14.0731,0;-3.6379,7.9038,0;-3.6352,6.1688,0;2.8538,12.416,0;1.3569,13.7598,0;-2.6327,7.9053,0;-2.63,6.1703,0;1.896,12.1094,0;1.1466,12.7822,0;-2.1236,7.0386,0;-.3767,9.0413,0;-.3706,5.0413,0;1.4875,11.1889,0;.2751,12.2774,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4859,11.2926,0;-.3752,8.0413,0;-.3721,6.0413,0;.4993,2.5426,0;.4977,3.5426,0;-.3736,7.0413,0;.5008,1.5426,0;.4886,9.5426,0;.4962,4.5426,0;-1.2435,9.5399,0;-1.2358,4.5399,0;-4.634,7.0348,0;3.5306,13.5577,0;2.4099,14.5625,0;-3.8891,8.336,0;-3.8852,5.7358,0;3.2258,12.0819,0;.9851,14.0941,0;-2.3846,8.3394,0;-2.3806,5.737,0;1.9633,11.035,0;1.3843,10.6997,0;-.2002,12.1223,0;.0711,12.7339,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0113,11.2396,0;.1248,8.042,0;-.8752,8.0405,0;-.8721,6.0405,0;.1279,6.042,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.1264,7.042,0;.922,9.2933,0;.9288,4.7933,0; |
Duplicates | CHEMBL5199897_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p0.sdf |