CompChem-Database: details for selected entry

CHEMBL100038_s0_p7_t0 (40)

FormulaC23H30N6O7S
MW534.59
InChIKeyCIDZJOHFPXCGQI-KFFIMNMHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms67
Number_Heavy_Atoms37
Number_Rings3
Number_Bonds69
Rotat_Bonds15
Unbranched_Chain3
Chiral_Centers1
ONatoms13
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors3
OpenEye_HB_Acceptors8
Lipinski_HB_Donors3
Lipinski_HB_Acceptors13
Lipinski_Violations2
XLogP30
XLogP0.98
logP1.115
PSA195.08
MR144.378
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-120.61596
PM7_Total_Energy_ev-6559.7634
PM7_Electronic_Energy_ev-64109.42171
PM7_Dipole_Debye3.16717
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.442
PM7_LUMO_Energy_ev-5.552
PM7_COSMO_Area_square_ang455.2
PM7_COSMO_Volue_cubic_ang600.28
PM7_Electron_Affinity_ev5.552
PM7_Ionization_Energy_ev9.442
PM7_Energy_Gap_ev3.89
PM7_Global_Hardness_ev1.945
PM7_Global_Softness_ev0.5141388174807198
PM7_Chemical_Potential_ev-7.497
PM7_Electronigativity_ev7.497
PM7_Back_Donation_Energy_ev-0.48625
PM7_Electrophilicity_ev14.448588431876606
OPENEYE_Name(2~{R})-3-imidazol-4-ylium-4-yl-2-[3-[[1-(o-tolylsulfonylcarbamoyl)piperidine-4-carbonyl]amino]propanoylamino]propanoate
SMILESc1ccc(c(c1)C)S(=O)(=O)NC(=O)N2CCC(CC2)C(=O)NCCC(=O)NC(C(=O)[O-])C[C+]3C=NC=N3
Canonical_SMILESO=C(N[C@@H](C(=O)O)C[C@H]1N=CN=C1)CCNC(=O)C1CCN(CC1)C(=O)NS(=O)(=O)c1ccccc1C
InChI1/C23H28N6O7S/c1-15-4-2-3-5-19(15)37(35,36)28-23(34)29-10-7-16(8-11-29)21(31)25-9-6-20(30)27-18(22(32)33)12-17-13-24-14-26-17/h2-5,13-14,16,18H,6-12H2,1H3,(H3-,25,27,28,30,31,32,33,34)/f/h25,27-28H
InChI_3D1S/C23H30N6O7S/c1-15-4-2-3-5-19(15)37(35,36)28-23(34)29-10-7-16(8-11-29)21(31)25-9-6-20(30)27-18(22(32)33)12-17-13-24-14-26-17/h2-5,13-14,16-18H,6-12H2,1H3,(H,25,31)(H,27,30)(H,28,34)(H,32,33)/t17-,18-/m1/s1
AuxInfo1/2/N:19,1,2,3,4,21,14,15,22,16,17,20,7,8,5,18,9,23,6,11,10,12,13,26,27,24,28,29,25,31,30,32,36,33,34,35,37/E:(7,8)(10,11)(32,33)(35,36)/F:m/E:m/CRV:17+1,33-1,37.6/rA:65cCCCCCCCCC+CCCCCCCCCCCCCCNNNNNNOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;;;;s14;s15;s10s14s15;s5;s9;s11;s21;s12s20;d8s9;s13s16s17;d7s8;s10s22;s11s23;s13;d10;d11;d12;d13;;;s12;s6s29d34d35;s1;s2;s3;s4;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;s29;/rC:-.866,8.2708,0;-1.7335,7.7733,0;.0015,7.7733,0;-1.7335,6.7681,0;.0015,6.7681,0;-.866,6.2604,0;4.0442,-8.7897,0;5.6623,-8.6805,0;4.29,-7.8204,0;1.1236,-1.3417,0;2.7068,-4.581,0;2.2392,-6.9291,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.869,6.2707,0;3.648,-7.0537,0;2.0647,-3.8144,0;1.4227,-3.0477,0;3.0059,-6.2871,0;5.2877,-7.7485,0;0,2.0104,0;4.8927,-9.3215,0;.7807,-2.281,0;2.3639,-5.5204,0;-.866,3.5104,0;2.1086,-1.169,0;3.6918,-4.4083,0;1.2999,-6.5862,0;.866,3.5104,0;.134,4.5104,0;-1.866,4.5104,0;2.4119,-7.9141,0;-.866,4.5104,0;-.866,8.7708,0;-2.1662,8.0239,0;.4341,8.0239,0;-2.1673,6.5194,0;3.5801,-8.9758,0;6.1472,-8.8028,0;-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;.6203,5.8369,0;1.1177,6.7044,0;1.3027,6.0219,0;3.2646,-7.3747,0;4.0313,-6.7327,0;2.4481,-3.4933,0;1.6814,-4.1354,0;1.806,-2.7267,0;1.0394,-3.3687,0;3.3892,-5.966,0;.2882,-2.3674,0;1.8714,-5.6067,0;-1.299,3.2604,0;
DuplicatesCHEMBL100038_s0_p7_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100038_s0_p7_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100038_s0_p7_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100038_s0_p7_t0.sdf