CompChem-Database: details for selected entry

CHEMBL5199844_p0_t0 (2542836)

FormulaC28H28N6O4
MW512.57
InChIKeyOTYQMZBYEDHPIB-MTTPVDACNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms67
Number_Heavy_Atoms38
Number_Rings6
Number_Bonds72
Rotat_Bonds8
Unbranched_Chain1
Chiral_Centers0
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations1
XLogP30
XLogP2.3
logP5.1836
PSA139.78
MR148.869
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol40.80677
PM7_Total_Energy_ev-6111.15178
PM7_Electronic_Energy_ev-53762.06475
PM7_Dipole_Debye7.37156
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.599
PM7_LUMO_Energy_ev-1.297
PM7_COSMO_Area_square_ang524.75
PM7_COSMO_Volue_cubic_ang599.39
PM7_Electron_Affinity_ev1.297
PM7_Ionization_Energy_ev8.599
PM7_Energy_Gap_ev7.302
PM7_Global_Hardness_ev3.651
PM7_Global_Softness_ev0.27389756231169543
PM7_Chemical_Potential_ev-4.948
PM7_Electronigativity_ev4.948
PM7_Back_Donation_Energy_ev-0.91275
PM7_Electrophilicity_ev3.3528764721993976
OPENEYE_Name1-(cyclopropanecarbonylamino)-~{N}-[1-[(3-nitrophenyl)methyl]-4-piperidyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILESc1cc(cc(c1)[N+](=O)[O-])CN2CCC(CC2)NC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6
Canonical_SMILESO=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC1CCN(CC1)Cc1cccc(c1)[N](=O)O
InChI1/C28H28N6O4/c35-27(18-4-5-18)32-26-25-23(8-11-29-26)22-7-6-19(15-24(22)31-25)28(36)30-20-9-12-33(13-10-20)16-17-2-1-3-21(14-17)34(37)38/h1-3,6-8,11,14-15,18,20,31H,4-5,9-10,12-13,16H2,(H,30,36)(H,29,32,35)/f/h30,32H
InChI_3D1S/C28H29N6O4/c35-27(18-4-5-18)32-26-25-23(8-11-29-26)22-7-6-19(15-24(22)31-25)28(36)30-20-9-12-33(13-10-20)16-17-2-1-3-21(14-17)34(37)38/h1-3,6-8,11,14-15,18,20,31H,4-5,9-10,12-13,16H2,(H,30,36)(H,37,38)(H,29,32,35)
AuxInfo1/1/N:1,4,5,20,21,3,2,6,22,23,9,24,25,8,7,28,13,26,12,27,16,10,11,14,15,17,19,18,29,33,30,32,31,34,37,36,35,38/E:(4,5)(9,10)(12,13)(37,38)/F:m/E:m/CRV:34.5/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;s2;s6s10;s3d7;s4d8;s7d10;d11;d5s8;s15;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s9d17;s14s15;s24s25s28;s17s19;s18s27;s16;s34;d18;d19;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s30;s32;s33;/rC:-8.9496,-1.027,0;.9816,-.2059,0;;-8.0642,-.562,0;-8.9869,-2.0315,0;3.3258,-.2052,0;.3605,1.7075,0;-7.2531,-2.0959,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-7.2158,-1.0914,0;1.3429,1.4971,0;2.9705,1.497,0;-8.1388,-2.571,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-4.5194,1.3217,0;-3.7061,-.2109,0;-5.4073,.8504,0;-4.594,-.6821,0;5.5434,3.8156,0;-3.6733,.7886,0;-6.3324,-.6226,0;4.6201,.9615,0;2.1552,2.0893,0;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-8.176,-3.5703,0;-9.06,-4.0378,0;-1.6017,2.1193,0;5.9047,2.1217,0;-7.3291,-4.1022,0;-9.3726,-.7604,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.0456,-.0624,0;-9.4296,-2.2639,0;3.1701,-.6803,0;.2068,2.1833,0;-6.8289,-2.3606,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-4.1838,1.6923,0;-4.8266,1.7162,0;-3.5515,-.6864,0;-3.211,-.1407,0;-5.5605,1.3264,0;-5.9028,.7832,0;-4.9274,-1.0547,0;-4.2857,-1.0758,0;5.102,4.0504,0;-3.4852,1.2519,0;-6.0981,-1.0643,0;-6.5668,-.181,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;
DuplicatesCHEMBL5199844_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t0.sdf