CompChem-Database: details for selected entry

CHEMBL100298_p0 (320)

FormulaC42H52N6O2S2
MW737.03
InChIKeyGPYAAZVGXFVYBF-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms104
Number_Heavy_Atoms52
Number_Rings7
Number_Bonds110
Rotat_Bonds18
Unbranched_Chain3
Chiral_Centers0
ONatoms8
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP5.45
logP6.7726
PSA129.28
MR226.798
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol23.79505
PM7_Total_Energy_ev-7921.36008
PM7_Electronic_Energy_ev-102266.20072
PM7_Dipole_Debye3.17798
PM7_Point_GroupC2
PM7_HOMO_Energy_ev-8.196
PM7_LUMO_Energy_ev-0.235
PM7_COSMO_Area_square_ang670.15
PM7_COSMO_Volue_cubic_ang929.71
PM7_Electron_Affinity_ev0.235
PM7_Ionization_Energy_ev8.196
PM7_Energy_Gap_ev7.961
PM7_Global_Hardness_ev3.9805
PM7_Global_Softness_ev0.25122472051249845
PM7_Chemical_Potential_ev-4.2155
PM7_Electronigativity_ev4.2155
PM7_Back_Donation_Energy_ev-0.995125
PM7_Electrophilicity_ev2.2321869425951513
OPENEYE_Name~{N}1,~{N}2-bis[2-(1~{H}-indol-3-yl)ethyl]-~{N}1,~{N}2-bis(3-thiomorpholinopropyl)phthalamide
SMILESc1ccc2c(c1)c(c[nH]2)CCN(C(=O)c3ccccc3C(=O)N(CCc4c[nH]c5c4cccc5)CCCN6CCSCC6)CCCN7CCSCC7
Canonical_SMILESO=C(c1ccccc1C(=O)N(CCc1c[nH]c2c1cccc2)CCCN1CCSCC1)N(CCc1c[nH]c2c1cccc2)CCCN1CCSCC1
InChI1/C42H52N6O2S2/c49-41(47(19-7-17-45-23-27-51-28-24-45)21-15-33-31-43-39-13-5-3-9-35(33)39)37-11-1-2-12-38(37)42(50)48(20-8-18-46-25-29-52-30-26-46)22-16-34-32-44-40-14-6-4-10-36(34)40/h1-6,9-14,31-32,43-44H,7-8,15-30H2
InChI_3D1S/C42H52N6O2S2/c49-41(47(19-7-17-45-23-27-51-28-24-45)21-15-33-31-43-39-13-5-3-9-35(33)39)37-11-1-2-12-38(37)42(50)48(20-8-18-46-25-29-52-30-26-46)22-16-34-32-44-40-14-6-4-10-36(34)40/h1-6,9-14,31-32,43-44H,7-8,15-30H2
AuxInfo1/0/N:3,4,1,2,5,6,35,36,7,8,9,10,11,12,33,34,37,38,41,42,39,40,25,26,27,28,29,30,31,32,13,14,19,20,15,16,17,18,21,22,23,24,43,44,45,46,47,48,49,50,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;s1;s2;s3;s4;s5;s6;;;d7;d8;d9;d10s17;d13s15;d14s16;d11s15;d12s16;s17;s18;;;;;s25;s26;s27;s28;s19;s20;;;s35;s36;s33;s34;s35;s36;s13s21;s14s22;s25s26s37;s27s28s38;s23s39s41;s24s40s42;d23;d24;s29s30;s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;/rC:;-3.083,-3.4202,0;-.0461,-2.38,0;-.7196,-3.1192,0;0,1.0058,0;-4.0836,-3.5223,0;.868,-.4978,0;-2.4997,-4.2332,0;.932,-2.588,0;-.4119,-4.0761,0;.868,1.5138,0;-4.5009,-4.4374,0;3.2858,.5023,0;-3.2492,-6.74,0;1.736,-.0012,0;-2.9056,-5.1471,0;1.2398,-3.5449,0;.5694,-4.2938,0;2.6938,-.3125,0;-2.4987,-6.0684,0;1.736,1.0058,0;-3.9074,-5.2493,0;2.9515,-3.9088,0;1.1052,-5.9598,0;8.2003,-3.2525,0;7.8395,-4.9495,0;.9849,-11.248,0;2.6366,-10.7168,0;9.1835,-3.4615,0;8.8227,-5.1586,0;1.2927,-12.205,0;2.9444,-11.6738,0;3.0028,-1.2636,0;-1.5212,-6.2792,0;5.577,-3.5816,0;1.0462,-8.6049,0;6.5551,-3.7896,0;1.3523,-9.5569,0;3.3117,-2.2146,0;-.5437,-6.4901,0;4.5988,-3.3737,0;.74,-7.6529,0;2.6938,1.3169,0;-4.1197,-6.2338,0;7.5333,-3.9976,0;1.6585,-10.5088,0;3.6207,-3.1657,0;.4338,-6.7009,0;3.2605,-4.8599,0;2.0827,-6.1706,0;9.4997,-4.4156,0;2.274,-12.4227,0;-.4327,-.2506,0;-2.8776,-2.9643,0;-.1992,-1.904,0;-1.2082,-3.013,0;-.4337,1.2545,0;-4.3751,-3.116,0;.8677,-.9978,0;-2.0023,-4.1822,0;1.2672,-2.2169,0;-.7487,-4.4457,0;.868,2.0138,0;-4.9983,-4.4881,0;3.7858,.5023,0;-3.1985,-7.2374,0;7.7758,-2.9883,0;8.3872,-2.7887,0;7.8215,-5.4492,0;7.3442,-5.0182,0;.6791,-10.8525,0;.5425,-11.481,0;3.1319,-10.6483,0;2.6546,-10.2172,0;9.2,-2.9618,0;9.6784,-3.39,0;9.2457,-5.4252,0;8.6345,-5.6218,0;.7972,-12.2721,0;1.2718,-12.7045,0;3.2526,-12.0675,0;3.3861,-11.4395,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.6266,-6.768,0;-1.4158,-5.7905,0;5.473,-4.0707,0;5.681,-3.0926,0;1.5221,-8.4518,0;.5702,-8.758,0;6.6591,-3.3005,0;6.4511,-4.2787,0;.8763,-9.7099,0;1.8283,-9.4038,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-.6491,-6.9788,0;-.4383,-6.0013,0;4.4949,-3.8627,0;4.7028,-2.8846,0;1.216,-7.4998,0;.264,-7.806,0;2.8483,1.7924,0;-4.5771,-6.4357,0;
DuplicatesCHEMBL100298_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100298_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100298_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100298_p0.sdf