CompChem-Database: details for selected entry

CHEMBL101630_p7 (1740)

FormulaC28H40N4O7S
MW576.71
InChIKeyGNYDCKQBXGHOOR-CYSPOYASNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms81
Number_Heavy_Atoms40
Number_Rings3
Number_Bonds83
Rotat_Bonds17
Unbranched_Chain3
Chiral_Centers2
ONatoms11
HB_Donor6
HB_Acceptor7
OpenEye_HB_Donors6
OpenEye_HB_Acceptors6
Lipinski_HB_Donors5
Lipinski_HB_Acceptors11
Lipinski_Violations2
XLogP30
XLogP1.96
logP3.1159
PSA181.26
MR159.116
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-201.79747
PM7_Total_Energy_ev-6965.67119
PM7_Electronic_Energy_ev-68278.85785
PM7_Dipole_Debye62.51062
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.27
PM7_LUMO_Energy_ev-2.608
PM7_COSMO_Area_square_ang557.23
PM7_COSMO_Volue_cubic_ang697.88
PM7_Electron_Affinity_ev2.608
PM7_Ionization_Energy_ev6.27
PM7_Energy_Gap_ev3.662
PM7_Global_Hardness_ev1.831
PM7_Global_Softness_ev0.5461496450027308
PM7_Chemical_Potential_ev-4.439
PM7_Electronigativity_ev4.439
PM7_Back_Donation_Energy_ev-0.45775
PM7_Electrophilicity_ev5.380863189513927
OPENEYE_Name(2~{S})-2-[[4-[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]methyl]-1-piperidyl]benzoyl]amino]-4-methyl-pentanoate
SMILESc1cc(ccc1C(=O)NC(C(=O)[O-])CC(C)C)N2CCC(CC2)C[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILESCC(C[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1CC[C@H](CC1)C[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C
InChI1/C28H40N4O7S/c1-18(2)14-24(28(36)37)30-27(35)20-4-7-22(8-5-20)32-12-10-19(11-13-32)16-29-17-26(34)21-6-9-25(33)23(15-21)31-40(3,38)39/h4-9,15,18-19,24,26,29,31,33-34H,10-14,16-17H2,1-3H3,(H,30,35)(H,36,37)/f/h29-30H
InChI_3D1S/C28H40N4O7S/c1-18(2)14-24(28(36)37)30-27(35)20-4-7-22(8-5-20)32-12-10-19(11-13-32)16-29-17-26(34)21-6-9-25(33)23(15-21)31-40(3,38)39/h4-9,15,18-19,24,26,29,31,33-34H,10-14,16-17H2,1-3H3,(H,30,35)(H,36,37)/p+1/t24-,26-/m0/s1
AuxInfo1/1/N:20,21,22,1,2,3,4,5,6,15,16,17,18,24,7,23,25,28,19,8,9,10,11,27,12,26,13,14,32,31,30,29,37,39,33,34,38,35,36,40/E:(1,2)(4,5)(7,8)(10,11)(12,13)(36,37)(38,39)/F:m/E:m/CRV:40.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;;;;s15;s16;s15s16;;;;s19;;;s9s25;s14s24;s20s21s24;s10s17s18;s11;s13s27;s23s25;d13;d14;;;s12;s14;s26;s22s30d35d36;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;s32;s37;s39;s32;/rC:.8675,4.5233,0;-.8675,4.5233,0;3.3461,-5.3467,0;.8675,3.5181,0;-.8675,3.5181,0;3.9915,-6.1174,0;4.6763,-4.2328,0;0,5.0208,0;3.6918,-4.4083,0;0,3.0104,0;5.3217,-5.0034,0;4.9825,-5.9496,0;0,6.0208,0;-.866,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.866,6.5208,0;-3.866,7.5208,0;8.3331,-6.2257,0;1.1236,-1.3417,0;-1.866,7.5208,0;2.4077,-2.875,0;3.0497,-3.6417,0;-.866,7.5208,0;-2.866,7.5208,0;0,2.0104,0;7.0445,-4.6961,0;-.866,6.5208,0;1.7656,-2.1083,0;.866,6.5208,0;0,9.0208,0;8.4535,-4.8166,0;6.924,-6.1052,0;5.6246,-6.7163,0;-1.7321,9.0208,0;2.2831,-4.2837,0;7.6888,-5.4609,0;1.3001,4.7739,0;-1.3001,4.7739,0;2.8535,-5.4324,0;1.3012,3.2694,0;-1.3012,3.2694,0;3.8186,-6.5865,0;4.847,-3.7628,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.366,6.5208,0;-2.366,6.5208,0;-2.866,6.0208,0;-3.866,7.0208,0;-3.866,8.0208,0;-4.366,7.5208,0;7.9507,-6.5478,0;8.7155,-5.9035,0;8.6552,-6.608,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.866,7.0208,0;-1.866,8.0208,0;2.0243,-3.196,0;2.791,-2.554,0;3.4331,-3.3206,0;-.366,7.5208,0;-2.866,8.0208,0;7.2145,-4.2259,0;-1.299,6.2708,0;2.149,-1.7873,0;5.4531,-7.186,0;1.8134,-4.1122,0;1.3823,-2.4294,0;
DuplicatesCHEMBL101630_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101630_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101630_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101630_p7.sdf