DB16302_p7 (12990) |
Formula | C23H35N4O2 |
MW | 399.56 |
InChIKey | PLMAPPWZOQMTBI-WLSPSBLONA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 64 |
Number_Heavy_Atoms | 29 |
Number_Rings | 3 |
Number_Bonds | 66 |
Rotat_Bonds | 9 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.6 |
logP | 3.38988 |
PSA | 69.8 |
MR | 123.229 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 100.36986 |
PM7_Total_Energy_ev | -4626.26708 |
PM7_Electronic_Energy_ev | -39390.90221 |
PM7_Dipole_Debye | 8.67061 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.342 |
PM7_LUMO_Energy_ev | -3.932 |
PM7_COSMO_Area_square_ang | 459.31 |
PM7_COSMO_Volue_cubic_ang | 526.16 |
PM7_Electron_Affinity_ev | 3.932 |
PM7_Ionization_Energy_ev | 11.342 |
PM7_Energy_Gap_ev | 7.41 |
PM7_Global_Hardness_ev | 3.705 |
PM7_Global_Softness_ev | 0.2699055330634278 |
PM7_Chemical_Potential_ev | -7.637 |
PM7_Electronigativity_ev | 7.637 |
PM7_Back_Donation_Energy_ev | -0.92625 |
PM7_Electrophilicity_ev | 7.870953981106613 |
OPENEYE_Name | ~{N}-[4-[2-[4-(3-cyanophenyl)piperazin-1-ium-1-yl]ethyl]cyclohexyl]-3-methoxy-propanamide |
SMILES | C(#N)c1cccc(c1)N2CC[NH+](CC2)CCC3CCC(CC3)NC(=O)CCOC |
Canonical_SMILES | COCCC(=O)N[C@@H]1CC[C@H](CC1)CC[NH+]1CCN(CC1)c1cccc(c1)C#N |
InChI | 1/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)/p+1/fC23H35N4O2/h25-26H/q+1 |
InChI_3D | 1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)/p+1/t19-,21- |
AuxInfo | 1/1/N:19,2,3,4,9,10,11,12,21,20,22,15,16,13,14,23,5,1,17,6,18,7,8,24,27,26,25,28,29/E:(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1s3d5;d4s5;;;;s9;s10;;;s13;s14;s9s10;s11s12;;s8;s17;s21;s20;t1;s7s13s14;s15s16s22;s8s18;d8;s19s23;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s26;/rC:2.6002,-3.5118,0;-.0001,-3.0105,0;.8674,-3.508,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;.8674,-1.4976,0;-5.639,5.8955,0;-2.372,5.8946,0;-2.6716,4.1857,0;-3.3621,6.0682,0;-3.6617,4.3593,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.0318,4.9542,0;-4.012,5.3014,0;-3.9809,8.5882,0;-6.281,6.6622,0;-.9043,3.6158,0;-.2601,2.851,0;-5.5143,7.3042,0;3.4655,-4.013,0;.8674,-.4976,0;.8674,1.5126,0;-4.654,6.0681,0;-5.9819,4.9561,0;-4.7476,7.9462,0;-.4328,-3.2611,0;.8674,-4.008,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-1.8795,5.9809,0;-2.372,6.3946,0;-2.8417,3.7155,0;-2.2379,3.9369,0;-3.1906,6.5379,0;-3.7943,6.3195,0;-4.1537,4.27,0;-3.6603,3.8593,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.5988,5.2042,0;-4.4443,5.0502,0;-3.6599,8.2049,0;-4.3019,8.9715,0;-3.5976,8.9092,0;-6.602,7.0455,0;-6.6643,6.3411,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-5.1933,6.9208,0;-5.8353,7.6875,0;-4.4825,6.5378,0;1.1895,1.895,0; |
Duplicates | DB16302_p7 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p7.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p7.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p7.sdf |