CompChem-Database: details for selected entry

CHEMBL100324_p7 (345)

FormulaC27H28N3O2
MW426.54
InChIKeyYSCAPUDMBZUFTM-YYGRYPMMNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms60
Number_Heavy_Atoms32
Number_Rings5
Number_Bonds64
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.28
logP4.8019
PSA53.85
MR139.592
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol142.66863
PM7_Total_Energy_ev-4836.96481
PM7_Electronic_Energy_ev-40733.63461
PM7_Dipole_Debye41.35257
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.534
PM7_LUMO_Energy_ev-4.288
PM7_COSMO_Area_square_ang456.38
PM7_COSMO_Volue_cubic_ang526.06
PM7_Electron_Affinity_ev4.288
PM7_Ionization_Energy_ev9.534
PM7_Energy_Gap_ev5.246
PM7_Global_Hardness_ev2.623
PM7_Global_Softness_ev0.3812428516965307
PM7_Chemical_Potential_ev-6.911
PM7_Electronigativity_ev6.911
PM7_Back_Donation_Energy_ev-0.65575
PM7_Electrophilicity_ev9.104445482272208
OPENEYE_Name~{N}-chrysen-2-yl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-butanamide
SMILESc1ccc2c(c1)ccc3c2ccc4c3ccc(c4)NC(=O)CCC(=O)N5CC[NH+](CC5)C
Canonical_SMILESC[NH+]1CCN(CC1)C(=O)CCC(=O)Nc1ccc2c(c1)ccc1c2ccc2c1cccc2
InChI1/C27H27N3O2/c1-29-14-16-30(17-15-29)27(32)13-12-26(31)28-21-8-11-23-20(18-21)7-10-24-22-5-3-2-4-19(22)6-9-25(23)24/h2-11,18H,12-17H2,1H3,(H,28,31)/p+1/fC27H28N3O2/h28-29H/q+1
InChI_3D1S/C27H27N3O2/c1-29-14-16-30(17-15-29)27(32)13-12-26(31)28-21-8-11-23-20(18-21)7-10-24-22-5-3-2-4-19(22)6-9-25(23)24/h2-11,18H,12-17H2,1H3,(H,28,31)/p+1
AuxInfo1/1/N:25,1,2,3,4,5,6,10,7,8,9,27,26,23,24,21,22,11,12,13,18,14,17,16,15,20,19,30,29,28,32,31/E:(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;d9;;d3s5;s6s11;d4s12;s7;s8s14d15;s9d13s15;s10d11;;;;;s21;s22;;s19;s20s26;s19s21s22;s23s24s25;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s29;/rC:-8.7142,-7.0028,0;-8.7039,-5.9868,0;-7.841,-7.5175,0;-7.8254,-5.4877,0;-6.0852,-7.5254,0;-5.2074,-3.9919,0;-5.2027,-7.0238,0;-6.0746,-4.4954,0;-3.4695,-6.0059,0;-2.5971,-5.5068,0;-3.4641,-3.9972,0;-6.9592,-7.0131,0;-4.3312,-4.4956,0;-6.9512,-5.9977,0;-5.204,-6.0029,0;-6.0744,-5.4968,0;-4.3363,-5.5011,0;-2.5967,-4.4976,0;.8674,-1.4976,0;-1.7307,-2.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.0014,-1.9976,0;-.8647,-2.4976,0;.8674,-.4976,0;.8674,1.5126,0;-1.7307,-3.9976,0;1.7334,-1.9976,0;-2.5967,-2.4976,0;-9.1496,-7.2486,0;-9.1348,-5.7331,0;-7.8442,-8.0175,0;-7.8225,-4.9877,0;-6.0885,-8.0254,0;-5.2084,-3.4919,0;-4.7704,-7.2749,0;-6.508,-4.246,0;-3.4714,-6.5059,0;-2.1646,-5.7578,0;-3.4638,-3.4972,0;-.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;.2514,-2.4306,0;-.2486,-1.5646,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-1.2977,-4.2476,0;1.1895,1.895,0;
DuplicatesCHEMBL100324_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p7.sdf