CHEMBL5199844_p0_t1 (2542837) |
Formula | C28H29N6O4 |
MW | 513.58 |
InChIKey | OTYQMZBYEDHPIB-SJCLOFAHNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 67 |
Number_Heavy_Atoms | 38 |
Number_Rings | 6 |
Number_Bonds | 72 |
Rotat_Bonds | 8 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 10 |
HB_Donor | 4 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 3.91 |
logP | 5.5064 |
PSA | 137.14 |
MR | 151.412 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 183.27515 |
PM7_Total_Energy_ev | -6118.25751 |
PM7_Electronic_Energy_ev | -55056.59584 |
PM7_Dipole_Debye | 25.76201 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.26 |
PM7_LUMO_Energy_ev | -4.313 |
PM7_COSMO_Area_square_ang | 519.17 |
PM7_COSMO_Volue_cubic_ang | 597.85 |
PM7_Electron_Affinity_ev | 4.313 |
PM7_Ionization_Energy_ev | 10.26 |
PM7_Energy_Gap_ev | 5.947 |
PM7_Global_Hardness_ev | 2.9735 |
PM7_Global_Softness_ev | 0.3363040188330251 |
PM7_Chemical_Potential_ev | -7.2865 |
PM7_Electronigativity_ev | 7.2865 |
PM7_Back_Donation_Energy_ev | -0.743375 |
PM7_Electrophilicity_ev | 8.927708466453675 |
OPENEYE_Name | 1-(cyclopropanecarbonylamino)-~{N}-[1-[(3-nitrophenyl)methyl]piperidin-1-ium-4-yl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide |
SMILES | c1cc(cc(c1)N(=O)=O)C[NH+]2CCC(CC2)NC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6 |
Canonical_SMILES | O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)N[C@@H]1CC[N@@H+](CC1)Cc1cccc(c1)N(=O)=O |
InChI | 1/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)/p+1/fC28H29N6O4/h30,32-33H/q+1 |
InChI_3D | 1S/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)/p+1 |
AuxInfo | 1/1/N:1,4,5,20,21,3,2,6,22,23,9,24,25,8,7,28,13,26,12,27,16,10,11,14,15,17,19,18,29,32,30,31,34,33,36,35,37,38/E:(4,5)(9,10)(12,13)(37,38)/F:m/E:m/CRV:34.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;s2;s6s10;s3d7;s4d8;s7d10;d11;d5s8;s15;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s9d17;s14s15;s17s19;s18s27;s16;s24s25s28;d18;d19;d33;d33;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;s31;s32;s34;/rC:-9.4219,1.5917,0;.9816,-.2059,0;;-8.4452,1.3768,0;-10.0977,.8475,0;3.3258,-.2052,0;.3605,1.7075,0;-8.8132,-.3188,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1374,.4253,0;1.3429,1.4971,0;2.9705,1.497,0;-9.7967,-.1115,0;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;-7.1599,.2147,0;4.6201,.9615,0;2.1552,2.0893,0;4.2571,2.6558,0;-1.9615,.4251,0;-10.469,-.8519,0;-5.4491,-.1538,0;-1.6017,2.1193,0;5.9047,2.1217,0;-11.4462,-.6398,0;-10.164,-1.8042,0;-9.5737,2.0681,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.1091,1.747,0;-10.586,.955,0;3.1701,-.6803,0;.2068,2.1833,0;-8.6593,-.7946,0;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;-7.2652,-.2741,0;-7.0546,.7035,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-5.6359,-.6176,0; |
Duplicates | CHEMBL5199844_p0_t1;CHEMBL5199844_p7_t0;CHEMBL5199844_p7_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199844_p0_t1.sdf |