CompChem-Database: details for selected entry

CHEMBL101597_t0 (1700)

FormulaC25H24N8O
MW452.52
InChIKeyDCULNHNSEJSWNW-SREBMQDQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms60
Number_Heavy_Atoms34
Number_Rings5
Number_Bonds64
Rotat_Bonds8
Unbranched_Chain4
Chiral_Centers0
ONatoms9
HB_Donor1
HB_Acceptor6
OpenEye_HB_Donors1
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations1
XLogP30
XLogP5.09
logP3.7233
PSA107.78
MR137.501
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol181.22211
PM7_Total_Energy_ev-5174.92612
PM7_Electronic_Energy_ev-47967.32137
PM7_Dipole_Debye5.55717
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.717
PM7_LUMO_Energy_ev-0.8
PM7_COSMO_Area_square_ang441.03
PM7_COSMO_Volue_cubic_ang547.93
PM7_Electron_Affinity_ev0.8
PM7_Ionization_Energy_ev8.717
PM7_Energy_Gap_ev7.917
PM7_Global_Hardness_ev3.9585
PM7_Global_Softness_ev0.2526209422761147
PM7_Chemical_Potential_ev-4.7585
PM7_Electronigativity_ev4.7585
PM7_Back_Donation_Energy_ev-0.989625
PM7_Electrophilicity_ev2.8600887015283565
OPENEYE_Name2-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxido-pyrazin-1-ium
SMILESc1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4cncc[n+]4[O-])c5nn[nH]n5
Canonical_SMILESCCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C1CNCCN1O
InChI1/C25H24N8O/c1-2-3-8-24-27-22(23-15-26-13-14-33(23)34)17-32(24)16-18-9-11-19(12-10-18)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,17H,2-3,8,16H2,1H3,(H,28,29,30,31)/f/h30H
InChI_3D1S/C25H30N8O/c1-2-3-8-24-27-22(23-15-26-13-14-33(23)34)17-32(24)16-18-9-11-19(12-10-18)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-12,17,23,26,34H,2-3,8,13-16H2,1H3,(H,28,29,30,31)
AuxInfo1/1/N:21,24,25,1,2,3,4,23,7,8,5,6,9,12,10,22,11,16,13,14,15,17,18,20,19,26,27,28,29,30,31,32,33,34/E:(9,10)(11,12)(28,29)(30,31)/F:21,24,25,1,2,3,4,23,7,8,5,6,9,12,10,22,11,16,13,14,15,17,18,20,19,26,27,29,28,31,30,32,33,34/E:(9,10)(11,12)/CRV:33.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;d9;s5d6;d3s13;d4s14;s7d8;d11;s10s17;s15;;;s16;s20;s21;s23s24;s9d10;s17d20;s19;d19;d28;s29s30;s11s20s22;s12d18;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:11.3102,.1655,0;11.9074,.9676,0;10.3163,.2758,0;11.5065,1.8895,0;7.7773,2.3076,0;7.586,.5831,0;6.7782,2.4184,0;6.5869,.6939,0;;1.7348,0,0;3.5152,1.0944,0;0,1.0051,0;8.1761,1.3905,0;9.9154,1.1976,0;10.5085,2.0091,0;6.178,1.6121,0;2.6023,1.5026,0;1.7348,1.0051,0;10.1098,2.9262,0;3.6913,2.7044,0;5.3288,6.3539,0;5.1841,1.7224,0;4.1007,3.6168,0;4.9194,5.4415,0;4.51,4.5292,0;.8674,-.4976,0;2.7111,2.4981,0;9.1328,3.1396,0;10.6202,3.7866,0;9.0363,4.1364,0;9.9538,4.5384,0;4.1902,1.8326,0;.8674,1.5126,0;.8674,2.5126,0;11.5096,-.2931,0;12.4041,.9103,0;10.0195,-.1266,0;11.8051,2.2905,0;8.0741,2.7099,0;7.7874,.1255,0;6.5788,2.8769,0;6.2919,.2903,0;-.4327,-.2506,0;2.1675,-.2506,0;3.6169,.6049,0;-.4337,1.2538,0;4.8726,6.5586,0;5.785,6.1492,0;5.5335,6.8101,0;5.2392,2.2193,0;5.1289,1.2254,0;4.5568,3.4121,0;3.6445,3.8215,0;5.3756,5.2368,0;4.4632,5.6462,0;4.9662,4.3245,0;4.0539,4.7338,0;10.061,5.0268,0;
DuplicatesCHEMBL101597_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101597_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101597_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101597_t0.sdf