CompChem-Database: details for selected entry

CHEMBL100434_p0 (455)

FormulaC25H29N5O2
MW431.54
InChIKeyFXCQFMQQYXADPE-LELJVTLKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms61
Number_Heavy_Atoms32
Number_Rings5
Number_Bonds65
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP3.19
logP3.1196
PSA77.13
MR137.115
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2.47279
PM7_Total_Energy_ev-4983.52966
PM7_Electronic_Energy_ev-43047.72424
PM7_Dipole_Debye4.9441
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.827
PM7_LUMO_Energy_ev-1.072
PM7_COSMO_Area_square_ang458.03
PM7_COSMO_Volue_cubic_ang525.75
PM7_Electron_Affinity_ev1.072
PM7_Ionization_Energy_ev7.827
PM7_Energy_Gap_ev6.755
PM7_Global_Hardness_ev3.3775
PM7_Global_Softness_ev0.29607698001480387
PM7_Chemical_Potential_ev-4.4495
PM7_Electronigativity_ev4.4495
PM7_Back_Donation_Energy_ev-0.844375
PM7_Electrophilicity_ev2.930873464100666
OPENEYE_Name3-[2-[4-(4-isopropylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESc1ccc2c(c1)c3c([nH]2)c(=O)n(c(=O)[nH]3)CCN4CCN(CC4)c5ccc(cc5)C(C)C
Canonical_SMILESCC(c1ccc(cc1)N1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)[nH]c1c2cccc1)C
InChI1/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)/f/h27H
InChI_3D1S/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)
AuxInfo1/1/N:21,22,1,2,3,6,4,5,7,8,19,20,24,17,18,23,25,10,12,9,11,13,14,15,16,26,27,30,28,29,31,32/E:(1,2)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;s14;;;;s17;s18;;;;s23;s10s21s22;s11s14;s13s16;s12s17s18;s15s16s23;s19s20s24;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:.3065,-.9587,0;;1.2916,-1.175,0;12.4885,.6229,0;12.1429,2.3231,0;.6786,.7423,0;11.5035,.4226,0;11.1578,2.1228,0;1.9631,-.4291,0;12.8032,1.5721,0;1.6566,.5296,0;10.8331,1.1716,0;2.9631,-.4326,0;3.2835,.528,0;4.2719,.7349,0;4.6229,-.9863,0;9.5383,.0232,0;9.1927,1.7232,0;8.5534,-.177,0;8.2078,1.523,0;14.3189,2.9007,0;14.7174,.9408,0;5.9234,.1734,0;6.9033,.3727,0;14.5181,1.9208,0;2.4666,1.122,0;3.631,-1.1862,0;9.8532,.9724,0;4.9434,-.0258,0;7.8833,.5719,0;4.5871,1.6839,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;12.8203,.2488,0;12.3023,2.797,0;.527,1.2188,0;11.3461,-.052,0;10.8277,2.4983,0;10.033,-.0499,0;9.5518,-.4766,0;9.01,2.1886,0;9.6196,1.9836,0;8.7375,-.6419,0;8.128,-.4399,0;7.7136,1.5989,0;8.1957,2.0228,0;13.8289,2.8011,0;14.8089,3.0003,0;14.2193,3.3907,0;15.2073,1.0404,0;14.2274,.8412,0;14.817,.4508,0;6.023,-.3166,0;5.8237,.6634,0;6.8037,.8626,0;7.0029,-.1173,0;15.0081,2.0204,0;2.4659,1.622,0;3.4721,-1.6603,0;
DuplicatesCHEMBL100434_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p0.sdf