CompChem-Database: details for selected entry

DB00952_p7 (1117)

FormulaC17H26N3O2S
MW336.47
InChIKeyAMKVXSZCKVJAGH-DVQLUBCPNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms49
Number_Heavy_Atoms23
Number_Rings3
Number_Bonds51
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor3
HB_Acceptor2
OpenEye_HB_Donors3
OpenEye_HB_Acceptors2
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.83
logP3.6926
PSA74.78
MR99.3051
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol95.73821
PM7_Total_Energy_ev-3758.52512
PM7_Electronic_Energy_ev-29318.23236
PM7_Dipole_Debye25.2491
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.983
PM7_LUMO_Energy_ev-3.774
PM7_COSMO_Area_square_ang365.45
PM7_COSMO_Volue_cubic_ang412.96
PM7_Electron_Affinity_ev3.774
PM7_Ionization_Energy_ev10.983
PM7_Energy_Gap_ev7.209
PM7_Global_Hardness_ev3.6045
PM7_Global_Softness_ev0.27743098904147595
PM7_Chemical_Potential_ev-7.3785
PM7_Electronigativity_ev7.3785
PM7_Back_Donation_Energy_ev-0.901125
PM7_Electrophilicity_ev7.551985330836454
OPENEYE_Name~{N}-methyl-2-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-indol-5-yl]ethanesulfonamide
SMILESc1cc2c(cc1CCS(=O)(=O)NC)c(c[nH]2)C3CC[NH+](CC3)C
Canonical_SMILESCNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C
InChI1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3/p+1/fC17H26N3O2S/h20H/q+1
InChI_3D1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3/p+1
AuxInfo1/1/N:15,14,1,2,9,10,16,11,12,17,3,4,7,13,5,6,8,20,18,19,21,22,23/E:(5,6)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:49nCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;;s9;s10;s6s9s10;;;s7;s16;s4s8;s11s12s14;s15;;;s17s20d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s19;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.8532,-2.7626,0;2.2439,-2.1141,0;3.4775,-3.6949,0;1.8682,-3.0464,0;3.2345,-1.9769,0;3.0287,-5.5044,0;-3.4598,-3.005,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6938,1.3169,0;2.4831,-3.8416,0;-3.4612,-2.005,0;-3.0972,-.6385,0;-2.0947,-2.3691,0;-2.5959,-1.5038,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;4.1867,-2.39,0;4.2777,-3.0267,0;1.7549,-2.0101,0;2.2619,-1.6144,0;3.9669,-3.7974,0;3.4625,-4.1947,0;1.5325,-3.417,0;1.4445,-2.781,0;3.6755,-1.7413,0;3.5038,-5.3485,0;2.5536,-5.6602,0;3.1846,-5.9794,0;-3.9598,-3.0057,0;-2.9598,-3.0043,0;-3.459,-3.505,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.9812,-.5699,0;-1.48,-1.4352,0;2.8483,1.7924,0;-3.8946,-1.7556,0;2.0414,-4.0759,0;
DuplicatesDB00952_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00952_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00952_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00952_p7.sdf