CompChem-Database: details for selected entry

CHEMBL101620_s0 (1730)

FormulaC24H23N7O4
MW473.49
InChIKeyATNIXNOZVBVAAE-DQYDPUMVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms58
Number_Heavy_Atoms35
Number_Rings4
Number_Bonds61
Rotat_Bonds11
Unbranched_Chain2
Chiral_Centers1
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations1
XLogP30
XLogP2.04
logP3.7184
PSA168.23
MR127.672
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-35.18096
PM7_Total_Energy_ev-5741.70804
PM7_Electronic_Energy_ev-53013.87205
PM7_Dipole_Debye5.321
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.224
PM7_LUMO_Energy_ev-1.446
PM7_COSMO_Area_square_ang438.64
PM7_COSMO_Volue_cubic_ang549.91
PM7_Electron_Affinity_ev1.446
PM7_Ionization_Energy_ev9.224
PM7_Energy_Gap_ev7.778
PM7_Global_Hardness_ev3.889
PM7_Global_Softness_ev0.2571355104139882
PM7_Chemical_Potential_ev-5.335
PM7_Electronigativity_ev5.335
PM7_Back_Donation_Energy_ev-0.97225
PM7_Electrophilicity_ev3.659324376446387
OPENEYE_Name(2,4-diaminopteridin-6-yl)methyl (2~{S})-2-(benzyloxycarbonylamino)-3-phenyl-propanoate
SMILESc1ccc(cc1)CC(C(=O)OCc2cnc3c(n2)c(nc(n3)N)N)NC(=O)OCc4ccccc4
Canonical_SMILESO=C(N[C@H](C(=O)OCc1cnc2c(n1)c(N)nc(n2)N)Cc1ccccc1)OCc1ccccc1
InChI1/C24H23N7O4/c25-20-19-21(31-23(26)30-20)27-12-17(28-19)14-34-22(32)18(11-15-7-3-1-4-8-15)29-24(33)35-13-16-9-5-2-6-10-16/h1-10,12,18H,11,13-14H2,(H,29,33)(H4,25,26,27,30,31)/f/h29H,25-26H2
InChI_3D1S/C24H23N7O4/c25-20-19-21(31-23(26)30-20)27-12-17(28-19)14-34-22(32)18(11-15-7-3-1-4-8-15)29-24(33)35-13-16-9-5-2-6-10-16/h1-10,12,18H,11,13-14H2,(H,29,33)(H4,25,26,27,30,31)/t18-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,10,21,11,22,23,12,13,15,24,14,17,16,19,18,20,29,30,25,26,31,28,27,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d11;s14;s14;;;;s12;s13;s15;s19s21;s11d16;d14s15;s16d18;d17s18;s17;s18;s20s24;d19;d20;s19s23;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s30;s31;/rC:-.5844,-5.9739,0;-8.6074,-.7802,0;-1.5844,-5.9783,0;-.0831,-5.1086,0;-8.1086,-1.647,0;-8.1111,.088,0;-2.0882,-5.1085,0;-.5869,-4.2388,0;-7.1034,-1.6455,0;-7.1059,.0895,0;0,1.0057,0;-1.5921,-4.2343,0;-6.597,-.7773,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7292,-2.0025,0;-4.0958,-1.6398,0;-2.0933,-3.369,0;-5.597,-.7759,0;-.8653,-.5012,0;-2.5945,-2.5037,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-3.0958,-1.6384,0;-.8625,-2.5012,0;-4.5945,-2.5065,0;-1.7306,-1.0025,0;-4.597,-.7745,0;-.3338,-6.4066,0;-9.1074,-.7809,0;-1.8332,-6.412,0;.4169,-5.1087,0;-8.3587,-2.08,0;-8.3624,.5203,0;-2.5882,-5.1106,0;-.3363,-3.8062,0;-6.8541,-2.0789,0;-6.8578,.5236,0;-.4337,1.2544,0;-2.5259,-3.6196,0;-1.6606,-3.1184,0;-5.5963,-1.2759,0;-5.5977,-.2759,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.0272,-2.7543,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-2.8464,-1.205,0;
DuplicatesCHEMBL101620_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101620_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101620_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101620_s0.sdf