CompChem-Database: details for selected entry

CHEMBL5199599_p0_t0 (2542582)

FormulaC30H32N4O3
MW496.61
InChIKeyQQTJQWZZPFRXTF-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms70
Number_Heavy_Atoms37
Number_Rings6
Number_Bonds75
Rotat_Bonds7
Unbranched_Chain4
Chiral_Centers0
ONatoms7
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP4.56
logP4.1378
PSA69.02
MR158.015
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol26.92684
PM7_Total_Energy_ev-5744.40189
PM7_Electronic_Energy_ev-57736.00101
PM7_Dipole_Debye6.12915
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.672
PM7_LUMO_Energy_ev-2.063
PM7_COSMO_Area_square_ang487.6
PM7_COSMO_Volue_cubic_ang611.04
PM7_Electron_Affinity_ev2.063
PM7_Ionization_Energy_ev8.672
PM7_Energy_Gap_ev6.609
PM7_Global_Hardness_ev3.3045
PM7_Global_Softness_ev0.30261764260856405
PM7_Chemical_Potential_ev-5.3675
PM7_Electronigativity_ev5.3675
PM7_Back_Donation_Energy_ev-0.826125
PM7_Electrophilicity_ev4.359215652897564
OPENEYE_Name20-oxido-10-[4-(4-propylpiperazin-1-yl)butyl]-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
SMILESc1ccc2c(c1)c3c(n2CCCCN4CCN(CC4)CCC)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILESCCCN1CCN(CC1)CCCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O
InChI1/C30H32N4O3/c1-2-13-31-16-18-32(19-17-31)14-7-8-15-33-24-11-5-3-9-21(24)27-28(33)30(36)26-22-10-4-6-12-25(22)34(37)20-23(26)29(27)35/h3-6,9-12,20H,2,7-8,13-19H2,1H3
InChI_3D1S/C30H42N4O3/c1-2-13-31-16-18-32(19-17-31)14-7-8-15-33-24-11-5-3-9-21(24)27-28(33)30(36)26-22-10-4-6-12-25(22)34(37)20-23(26)29(27)35/h3,5,9,11,22-23,25-26,37H,2,4,6-8,10,12-20H2,1H3
AuxInfo1/0/N:24,25,1,2,3,4,27,26,5,6,7,8,29,30,28,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,33,34,31,32,36,37,35/E:(16,17)(18,19)/CRV:34.5/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;s24;;s26;s26;s25;s27;s15s17s28;d9s16;s20s21s29;s22s23s30;s32;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.1223,5.4989,0;-4.3875,5.5064,0;-6.1179,4.4938,0;-4.3831,4.5013,0;-5.2702,9.0002,0;-5.2658,8.0002,0;-5.2352,.9901,0;-5.2396,1.9901,0;-5.2309,-.0099,0;-5.2614,7.0002,0;-5.2439,2.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2571,6.0002,0;-5.2483,3.99,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-6.2945,5.9683,0;-6.6144,5.4103,0;-3.8947,5.4222,0;-4.2194,5.9773,0;-6.6105,4.5794,0;-6.2887,4.0238,0;-4.2083,4.0329,0;-3.8913,4.5912,0;-4.7702,9.0024,0;-5.7702,8.998,0;-5.2723,9.5002,0;-5.7658,7.998,0;-4.7658,8.0024,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7396,1.9922,0;-5.7396,1.9879,0;-5.7309,-.0121,0;-4.7309,-.0077,0;-5.7614,6.998,0;-4.7614,7.0024,0;-4.744,2.9922,0;-5.7439,2.9879,0;
DuplicatesCHEMBL5199599_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t0.sdf