CompChem-Database: details for selected entry

CHEMBL100084_p0 (85)

FormulaC24H20N4O2
MW396.45
InChIKeyWGLDKILPHLGLGQ-HXTKINSTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms50
Number_Heavy_Atoms30
Number_Rings6
Number_Bonds55
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.41
logP3.461
PSA68.06
MR124.32
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol53.05644
PM7_Total_Energy_ev-4551.29236
PM7_Electronic_Energy_ev-41159.82345
PM7_Dipole_Debye2.68663
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.087
PM7_LUMO_Energy_ev-1.155
PM7_COSMO_Area_square_ang364.62
PM7_COSMO_Volue_cubic_ang457.38
PM7_Electron_Affinity_ev1.155
PM7_Ionization_Energy_ev8.087
PM7_Energy_Gap_ev6.932
PM7_Global_Hardness_ev3.466
PM7_Global_Softness_ev0.28851702250432776
PM7_Chemical_Potential_ev-4.621
PM7_Electronigativity_ev4.621
PM7_Back_Donation_Energy_ev-0.8665
PM7_Electrophilicity_ev3.080444460473168
OPENEYE_Name3-(1-methylindol-3-yl)-4-(1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)pyrrole-2,5-dione
SMILESc1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4c5ccccc5n6c4CNCC6
Canonical_SMILESO=C1NC(=O)C(=C1c1cn(c2c1cccc2)C)c1c2ccccc2n2c1CNCC2
InChI1/C24H20N4O2/c1-27-13-16(14-6-2-4-8-17(14)27)21-22(24(30)26-23(21)29)20-15-7-3-5-9-18(15)28-11-10-25-12-19(20)28/h2-9,13,25H,10-12H2,1H3,(H,26,29,30)/f/h26H
InChI_3D1S/C24H20N4O2/c1-27-13-16(14-6-2-4-8-17(14)27)21-22(24(30)26-23(21)29)20-15-7-3-5-9-18(15)28-11-10-25-12-19(20)28/h2-9,13,25H,10-12H2,1H3,(H,26,29,30)
AuxInfo1/1/N:24,1,2,3,4,5,6,7,8,23,22,21,9,10,11,12,14,15,16,13,17,18,19,20,28,27,25,26,29,30/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d9s10;s11;d7s10;d8s11;d13;s12;s13d17;s17;s18;s16;;s22;;s9s14s24;s15s16s22;s19s20;s21s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s24;s27;s28;/rC:-1.8499,4.9091,0;;-2.6628,4.3169,0;.3065,-.9587,0;-.9364,4.5006,0;.6786,.7423,0;-2.5624,3.3162,0;1.2916,-1.175,0;-.3213,1.9574,0;-.8268,3.5066,0;1.6566,.5296,0;-.0112,2.9157,0;2.4666,1.122,0;-1.6407,2.9137,0;1.9631,-.4291,0;3.2835,.528,0;1.6524,3.4586,0;2.4642,2.872,0;1.9615,4.4096,0;3.2744,3.4608,0;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-1.9151,1.1466,0;-1.3283,1.9563,0;2.9631,-.4326,0;2.9618,4.4156,0;4.9434,-.0258,0;1.3713,5.2168,0;4.2258,3.153,0;-1.902,5.4063,0;-.4884,.107,0;-3.1193,4.521,0;-.0302,-1.3284,0;-.5324,4.7952,0;.527,1.2188,0;-2.9665,3.0218,0;1.4445,-1.651,0;-.0269,1.5533,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.5102,.8532,0;-2.3199,1.44,0;-2.2085,.7417,0;3.2541,4.8213,0;5.4334,.0738,0;
DuplicatesCHEMBL100084_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100084_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100084_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100084_p0.sdf