CHEMBL100089_p0 (91) |
Formula | C38H52N4O7S2 |
MW | 740.97 |
InChIKey | YLHWBQKQACUIES-SQBIMTKRNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 103 |
Number_Heavy_Atoms | 51 |
Number_Rings | 5 |
Number_Bonds | 107 |
Rotat_Bonds | 17 |
Unbranched_Chain | 1 |
Chiral_Centers | 6 |
ONatoms | 11 |
HB_Donor | 4 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 8 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 11 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 4.21 |
logP | 6.6873 |
PSA | 178.74 |
MR | 204.028 |
ABS | 0.17 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -280.23043 |
PM7_Total_Energy_ev | -8536.18975 |
PM7_Electronic_Energy_ev | -111936.39602 |
PM7_Dipole_Debye | 4.7994 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.778 |
PM7_LUMO_Energy_ev | -0.892 |
PM7_COSMO_Area_square_ang | 596.57 |
PM7_COSMO_Volue_cubic_ang | 905.38 |
PM7_Electron_Affinity_ev | 0.892 |
PM7_Ionization_Energy_ev | 8.778 |
PM7_Energy_Gap_ev | 7.886 |
PM7_Global_Hardness_ev | 3.943 |
PM7_Global_Softness_ev | 0.253613999492772 |
PM7_Chemical_Potential_ev | -4.835 |
PM7_Electronigativity_ev | 4.835 |
PM7_Back_Donation_Energy_ev | -0.98575 |
PM7_Electrophilicity_ev | 2.9643957646462087 |
OPENEYE_Name | (2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R},3~{S})-2-hydroxy-3-[[(2~{S})-2-(methanesulfonamido)-3-(2-naphthylsulfonyl)propanoyl]amino]-4-phenyl-butyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide |
SMILES | c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CS(=O)(=O)c4ccc5ccccc5c4)NS(=O)(=O)C |
Canonical_SMILES | O[C@@H]([C@@H](NC(=O)[C@@H](CS(=O)(=O)c1ccc2c(c1)cccc2)NS(=O)(=O)C)Cc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |
InChI | 1/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/f/h39-40H |
InChI_3D | 1S/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+/m0/s1 |
AuxInfo | 1/1/N:28,29,30,31,1,4,5,2,3,19,20,9,10,6,7,21,22,8,11,32,12,23,24,33,34,15,13,14,26,27,16,36,35,25,37,18,17,38,41,40,42,39,49,44,43,47,48,45,46,51,50/E:(1,2,3)(6,7)(12,13)(46,47)(48,49)/F:m/E:m/CRV:50.6,51.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s19;s19;s20;;;s17s23;s21s23;s22s24s26;;;;;s15;;;s18s34;s32;s33s36;s28s29s30;s24s25s33;s17s38;s18s36;s35;d17;d18;;;;;s37;s16s34d45d46;s31s42d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s40;s41;s42;s49;/rC:4.7557,6.3428,0;13.3201,-1.8831,0;13.8274,-1.0147,0;4.2486,5.4809,0;5.7557,6.3404,0;12.3196,-1.8752,0;13.3341,-.1385,0;10.8201,-1.0006,0;4.7465,4.6077,0;6.2537,5.4672,0;10.3208,-.1286,0;11.8369,.7348,0;11.8202,-1.007,0;12.3285,-.1392,0;5.7516,4.5964,0;10.8292,.7391,0;5.2055,.2877,0;8.4744,2.8498,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;5.1505,-2.3575,0;4.5595,-1.0727,0;6.4353,-1.7665,0;10.2224,5.8405,0;6.247,3.7277,0;5.005,1.8683,0;9.8384,2.4765,0;9.3431,3.3452,0;6.7424,2.8591,0;5.8737,2.3637,0;5.4974,-1.4196,0;3.4848,1.0014,0;5.8443,-.4817,0;7.611,3.3544,0;10.2117,3.8406,0;5.5523,1.2256,0;8.469,1.8498,0;11.2025,2.1032,0;9.4651,1.1125,0;9.2171,4.8459,0;11.2171,4.8352,0;6.369,1.495,0;10.3338,1.6078,0;10.2171,4.8405,0;4.508,6.7771,0;13.5673,-2.3177,0;14.3274,-1.0187,0;3.7486,5.4843,0;6.0074,6.7724,0;12.0676,-2.307,0;13.5863,.2932,0;10.568,-1.4324,0;4.4929,4.1768,0;6.7537,5.466,0;9.8208,-.1261,0;12.0902,1.1659,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;1.3047,.2511,0;2.174,.7581,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;4.3861,-1.5417,0;4.7329,-.6038,0;4.0905,-.8993,0;6.2619,-2.2354,0;6.6088,-1.2975,0;6.9043,-1.9399,0;9.7224,5.8432,0;10.7224,5.8379,0;10.2251,6.3405,0;5.8126,3.48,0;6.6813,3.9754,0;4.7573,2.3026,0;5.2527,1.434,0;9.4041,2.2288,0;10.2728,2.7242,0;9.0954,3.7795,0;6.99,2.4247,0;5.626,2.798,0;6.3371,-.3974,0;7.6137,3.8544,0;10.6434,3.5883,0;6.869,1.4923,0; |
Duplicates | CHEMBL100089_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p0.sdf |