CompChem-Database: details for selected entry

CHEMBL100454_p7 (473)

FormulaC17H22N4OS
MW330.45
InChIKeyFPDIERBPQFAFSI-GEHYOAFLNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms45
Number_Heavy_Atoms23
Number_Rings4
Number_Bonds48
Rotat_Bonds3
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor3
HB_Acceptor1
OpenEye_HB_Donors4
OpenEye_HB_Acceptors1
Lipinski_HB_Donors4
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP0.97
logP2.5009
PSA92.03
MR110.974
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol395.57613
PM7_Total_Energy_ev-3585.18938
PM7_Electronic_Energy_ev-29095.15127
PM7_Dipole_Debye16.69711
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.772
PM7_LUMO_Energy_ev-7.137
PM7_COSMO_Area_square_ang341.01
PM7_COSMO_Volue_cubic_ang392.52
PM7_Electron_Affinity_ev7.137
PM7_Ionization_Energy_ev13.772
PM7_Energy_Gap_ev6.635
PM7_Global_Hardness_ev3.3175
PM7_Global_Softness_ev0.30143180105501133
PM7_Chemical_Potential_ev-10.4545
PM7_Electronigativity_ev10.4545
PM7_Back_Donation_Energy_ev-0.829375
PM7_Electrophilicity_ev16.472731009796533
OPENEYE_Name[4-(4-methylpiperazin-4-ium-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepin-5-ium-2-yl]methanol
SMILESc1ccc2c(c1)[NH+]=C(c3cc(sc3N2)CO)N4CC[NH+](CC4)C
Canonical_SMILESOCc1sc2c(c1)C(=[NH]c1c(N2)cccc1)N1CC[N@H+](CC1)C
InChI1/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3/p+2/fC17H22N4OS/h18,20H/q+2
InChI_3D1S/C17H21N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,18-19,22H,6-9,11H2,1H3/p+1
AuxInfo1/1/N:16,1,2,3,4,14,15,12,13,5,17,9,6,7,8,11,10,18,19,21,20,22,23/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+NNN+OSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s6;;;s12;s13;;s9;s7d11;s8s10;s11s12s13;s14s15s16;s17;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s22;s18;s21;/rC:-1.6103,-4.7363,0;-.9868,-5.5182,0;-1.2449,-3.8054,0;.0021,-5.3691,0;2.6268,-2.1686,0;1.7684,-2.6815,0;-.2561,-3.6564,0;.3674,-4.4382,0;3.3799,-2.8265,0;1.9909,-3.6564,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;4.3548,-2.604,0;-.0336,-2.6815,0;1.3674,-4.4382,0;.8674,-.4976,0;.8674,1.5126,0;5.3297,-2.3815,0;2.9869,-3.7461,0;-2.1047,-4.8108,0;-1.1694,-5.9836,0;-1.5567,-3.4145,0;.3138,-5.76,0;2.6716,-1.6706,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;4.2436,-2.1165,0;4.4661,-3.0915,0;1.5843,-4.8887,0;5.4771,-1.9037,0;-.4245,-2.3697,0;1.1895,1.895,0;
DuplicatesCHEMBL100454_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p7.sdf