CompChem-Database: details for selected entry

CHEMBL5190507_p0 (2532743)

FormulaC56H85N11O15S2
MW1216.47
InChIKeyJOUPMTUJGGEASQ-JOWXDXDUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms169
Number_Heavy_Atoms84
Number_Rings2
Number_Bonds170
Rotat_Bonds50
Unbranched_Chain4
Chiral_Centers11
ONatoms26
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors16
OpenEye_HB_Acceptors13
Lipinski_HB_Donors14
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-0.48
logP4.4956
PSA476.44
MR315.975
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-717.93018
PM7_Total_Energy_ev-14863.71583
PM7_Electronic_Energy_ev-228800.36915
PM7_Dipole_Debye12.20234
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.605
PM7_LUMO_Energy_ev-0.114
PM7_COSMO_Area_square_ang999.22
PM7_COSMO_Volue_cubic_ang1556.49
PM7_Electron_Affinity_ev0.114
PM7_Ionization_Energy_ev8.605
PM7_Energy_Gap_ev8.491
PM7_Global_Hardness_ev4.2455
PM7_Global_Softness_ev0.2355435166647038
PM7_Chemical_Potential_ev-4.3595
PM7_Electronigativity_ev4.3595
PM7_Back_Donation_Energy_ev-1.061375
PM7_Electrophilicity_ev2.2382805617712873
OPENEYE_Name(3~{S})-4-[[(1~{S})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-carboxy-3-methylsulfanyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)C)C(C)C)CCSC)Cc2ccc(cc2)O)CC(=O)N)CC(C)C)CC(=O)O)C(C)CC)N
Canonical_SMILESCSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccccc1)N)CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O
InChI1/C56H85N11O15S2/c1-10-31(6)46(67-48(73)36(57)25-33-14-12-11-13-15-33)55(80)65-42(28-44(70)71)53(78)62-39(24-29(2)3)50(75)64-41(27-43(58)69)52(77)63-40(26-34-16-18-35(68)19-17-34)51(76)60-37(20-22-83-8)49(74)66-45(30(4)5)54(79)59-32(7)47(72)61-38(56(81)82)21-23-84-9/h11-19,29-32,36-42,45-46,68H,10,20-28,57H2,1-9H3,(H2,58,69)(H,59,79)(H,60,76)(H,61,72)(H,62,78)(H,63,77)(H,64,75)(H,65,80)(H,66,74)(H,67,73)(H,70,71)(H,81,82)/f/h59-67,70,81H,58H2
InChI_3D1S/C56H85N11O15S2/c1-10-31(6)46(67-48(73)36(57)25-33-14-12-11-13-15-33)55(80)65-42(28-44(70)71)53(78)62-39(24-29(2)3)50(75)64-41(27-43(58)69)52(77)63-40(26-34-16-18-35(68)19-17-34)51(76)60-37(20-22-83-8)49(74)66-45(30(4)5)54(79)59-32(7)47(72)61-38(56(81)82)21-23-84-9/h11-19,29-32,36-42,45-46,68H,10,20-28,57H2,1-9H3,(H2,58,69)(H,59,79)(H,60,76)(H,61,72)(H,62,78)(H,63,77)(H,64,75)(H,65,80)(H,66,74)(H,67,73)(H,70,71)(H,81,82)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1
AuxInfo1/1/N:25,27,28,29,30,31,26,32,33,38,1,2,3,4,5,6,7,8,9,39,40,42,43,41,34,35,36,37,54,55,56,52,10,11,12,44,48,53,49,45,46,47,13,23,51,50,22,14,18,19,15,16,17,21,20,24,58,57,66,62,67,63,59,60,61,65,64,80,68,78,81,77,69,73,74,70,71,72,76,75,79,82,83,84/E:(2,3)(4,5)(12,13)(14,15)(16,17)(18,19)(70,71)(81,82)/F:25,27,28,29,30,31,26,32,33,38,1,2,3,4,5,6,7,8,9,39,40,42,43,41,34,35,36,37,54,55,56,52,10,11,12,44,48,53,49,45,46,47,13,23,51,50,22,14,18,19,15,16,17,21,20,24,58,57,66,62,67,63,59,60,61,65,64,80,68,81,78,77,69,73,74,70,71,72,76,75,82,79,83,84/E:(2,3)(4,5)(12,13)(14,15)(16,17)(18,19)/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;;;;;;;;;;;;s10;s11;s13;s23;s25;;;;s39;s40;s14s34;s15s35;s16s36;s17s37;s18s39;s19s41;s20;s21;s22s26;s24s40;s27s28s41;s29s30s51;s31s38s50;s13;s44;s16s45;s19s46;s20s47;s15s48;s17s49;s14s50;s18s51;s21s52;s22s53;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s12;s23;s24;s32s42;s33s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s57;s58;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s80;s81;s82;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3675,14.856,0;-1.6325,14.856,0;-3.3675,15.8612,0;-1.6325,15.8612,0;0,2.0104,0;-2.5,14.3585,0;-2.5,16.3689,0;0,12.7425,0;1,4.0104,0;-3.5,11.6085,0;-1,10.7425,0;1.634,8.3764,0;-6,10.7424,0;1.5,9.8764,0;2.5,5.8764,0;-7.5,12.6085,0;-9.366,14.1085,0;-.366,7.3764,0;-10.866,15.9745,0;5.5,4.8764,0;-7.366,14.1085,0;5.5,9.8764,0;4.5,10.8764,0;-8.5,10.6085,0;-7.5,9.6085,0;3.5,3.8764,0;-5,6.7424,0;-14.866,14.9745,0;0,3.0104,0;-2.5,12.6085,0;0,11.7425,0;.634,7.3764,0;4.5,4.8764,0;-5,9.7424,0;-11.866,14.9745,0;3.5,9.8764,0;-5,8.7424,0;-12.866,14.9745,0;0,4.0104,0;-2.5,11.6085,0;0,10.7425,0;1.634,7.3764,0;-5,10.7424,0;2.5,9.8764,0;2.5,4.8764,0;-7.5,11.6085,0;-8.366,14.1085,0;-10.866,14.9745,0;4.5,9.8764,0;-7.5,10.6085,0;3.5,4.8764,0;.866,13.2425,0;-1,4.0104,0;-1.5,11.6085,0;1,10.7425,0;1.634,6.3764,0;-4,10.7424,0;2.5,8.8764,0;1.5,4.8764,0;-6.5,11.6085,0;-8.366,13.1085,0;-9.866,14.9745,0;-.866,13.2425,0;1.5,3.1444,0;-4,12.4745,0;-1.5,9.8764,0;.7679,8.8764,0;-6.5,9.8764,0;1,9.0104,0;3.366,6.3764,0;-6.634,13.1085,0;-9.866,13.2424,0;-.866,6.5104,0;-11.7321,16.4745,0;-2.5,17.3689,0;-.866,8.2425,0;-10,16.4745,0;-5,7.7424,0;-13.866,14.9745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8002,14.6053,0;-1.1999,14.6053,0;-3.8013,16.1099,0;-1.1988,16.1099,0;5.5,5.3764,0;5.5,4.3764,0;6,4.8764,0;-7.366,14.6085,0;-7.366,13.6085,0;-6.866,14.1085,0;5.5,9.3764,0;5.5,10.3764,0;6,9.8764,0;4,10.8764,0;5,10.8764,0;4.5,11.3764,0;-8.5,11.1085,0;-8.5,10.1085,0;-9,10.6085,0;-8,9.6085,0;-7,9.6085,0;-7.5,9.1085,0;3,3.8764,0;4,3.8764,0;3.5,3.3764,0;-5.5,6.7424,0;-4.5,6.7424,0;-5,6.2424,0;-14.866,15.4745,0;-14.866,14.4745,0;-15.366,14.9745,0;.5,3.0104,0;-.5,3.0104,0;-3,12.6085,0;-2,12.6085,0;.5,11.7425,0;-.5,11.7425,0;.634,7.8764,0;.634,6.8764,0;4.5,4.3764,0;4.5,5.3764,0;-4.5,9.7424,0;-5.5,9.7424,0;-11.866,14.4745,0;-11.866,15.4745,0;3.5,10.3764,0;3.5,9.3764,0;-4.5,8.7424,0;-5.5,8.7424,0;-12.866,15.4745,0;-12.866,14.4745,0;0,4.5104,0;-2.5,11.1085,0;0,10.2425,0;2.134,7.3764,0;-5,11.2424,0;2.5,10.3764,0;2.5,4.3764,0;-8,11.6085,0;-8.366,14.6085,0;-10.866,14.4745,0;4.5,9.3764,0;-7,10.6085,0;3.5,5.3764,0;1.299,12.9925,0;.866,13.7425,0;-1.25,3.5774,0;-1.25,4.4434,0;-1.25,12.0415,0;1.25,11.1755,0;1.201,6.1264,0;-3.75,10.3094,0;2.933,8.6264,0;1.25,5.3094,0;-6.25,12.0415,0;-8.799,12.8585,0;-9.616,15.4075,0;-2.933,17.6189,0;-1.366,8.2425,0;-10,16.9745,0;
DuplicatesCHEMBL5190507_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190507_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190507_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190507_p0.sdf