CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101011_s0_t0 (1070)

Formula C₃₆H₄₉N₅O₁₂S

MW 775.87

InChIKey LMBKWJKGISNKRQ-LHJOIZJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 106

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 17

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 2.87

logP 7.2288

PSA 273.75

MR 200.743

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.98334

PM7_Total_Energy_ev -9731.05551

PM7_Electronic_Energy_ev -115647.73448

PM7_Dipole_Debye 5.84259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -1.919

PM7_COSMO_Area_square_ang 717.13

PM7_COSMO_Volue_cubic_ang 948.08

PM7_Electron_Affinity_ev 1.919

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -5.6575

PM7_Electronigativity_ev 5.6575

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 4.280768523471981

OPENEYE_Name [(1~{R})-1,3-dimethylbutyl] (2~{S})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-2-[[2-[(1~{R})-1,3-dimethylbutoxy]-2-oxo-ethyl]amino]-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)OC(C)CC(C)C)CCC(=O)NC(C(=O)NCC(=O)OC(C)CC(C)C)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES CC(C[C@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)N[C@H](C(=O)NCC(=O)O[C@@H](CC(C)C)C)CSc1ccc(cc1[N](=O)O)[N](=O)O)C)C

InChI 1/C36H49N5O12S/c1-22(2)16-24(5)52-33(43)19-37-34(44)29(21-54-31-14-12-27(40(47)48)18-30(31)41(49)50)38-32(42)15-13-28(35(45)53-25(6)17-23(3)4)39-36(46)51-20-26-10-8-7-9-11-26/h7-12,14,18,22-25,28-29H,13,15-17,19-21H2,1-6H3,(H,37,44)(H,38,42)(H,39,46)/f/h37-39H

InChI_3D 1S/C36H51N5O12S/c1-22(2)16-24(5)52-33(43)19-37-34(44)29(21-54-31-14-12-27(40(47)48)18-30(31)41(49)50)38-32(42)15-13-28(35(45)53-25(6)17-23(3)4)39-36(46)51-20-26-10-8-7-9-11-26/h7-12,14,18,22-25,28-29H,13,15-17,19-21H2,1-6H3,(H,37,44)(H,38,42)(H,39,46)(H,47,48)(H,49,50)/t24-,25-,28+,29+/m1/s1

AuxInfo 1/1/N:18,19,20,21,22,23,1,2,3,4,5,6,27,7,25,28,29,8,26,24,30,33,34,35,36,9,10,32,31,11,12,13,15,14,16,17,37,38,39,40,41,44,46,45,47,48,42,49,43,50,53,51,52,54/E:(1,2)(3,4)(8,9)(10,11)(47,48)(49,50)/F:m/E:m/CRV:40.5,41.5/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;;;;;s9;s13;s15;s25;;;;s14s30;s16s27;s18s19s28;s20s21s29;s22s28;s23s29;s14s26;s13s31;s17s32;s10;s11;s40;s41;d13;d14;d15;d16;d17;d40;d41;s15s35;s16s36;s17s24;s12s30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8765,8.9822,0;-3.0059,8.4796,0;-4.744,7.4797,0;0,2.0104,0;-4.7411,8.4797,0;-3.8734,6.9771,0;-3,7.4745,0;1.0981,7.1085,0;.4641,8.4745,0;2.1962,10.4745,0;3.0981,3.6444,0;.866,4.5104,0;1.1962,13.2066,0;1.5622,14.5726,0;5.8301,4.6444,0;7.1962,4.2783,0;3.5622,11.1085,0;3.7321,2.2783,0;0,3.0104,0;1.5981,6.2425,0;1.3301,9.9745,0;2.0981,5.3764,0;2.5622,12.8405,0;5.4641,3.2783,0;-1.2679,7.4745,0;-.4019,7.9745,0;2.5981,4.5104,0;2.0622,13.7066,0;6.3301,3.7783,0;3.0622,11.9745,0;4.5981,2.7783,0;.4641,9.4745,0;.0981,7.1085,0;1.7321,4.0104,0;-5.6071,8.9797,0;-3.8764,5.9771,0;-6.4731,8.4797,0;-3.0118,5.4745,0;1.5981,7.9745,0;1.3301,7.9745,0;3.0622,9.9745,0;2.5981,2.7783,0;.866,5.5104,0;-5.6071,9.9797,0;-4.7439,5.4796,0;2.1962,11.4745,0;4.0981,3.6444,0;0,4.0104,0;-2.134,6.9745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8772,9.4822,0;-2.5737,8.7309,0;-5.1773,7.2303,0;1.4462,12.7735,0;.9462,13.6396,0;.7631,12.9566,0;1.9952,14.8226,0;1.1292,14.3226,0;1.3122,15.0056,0;5.3971,4.3944,0;6.2631,4.8944,0;5.5801,5.0774,0;6.9462,4.7114,0;7.4462,3.8453,0;7.6292,4.5283,0;3.1292,10.8585,0;3.9952,11.3585,0;3.8122,10.6755,0;3.4821,2.7114,0;3.9821,1.8453,0;3.299,2.0283,0;-.5,3.0104,0;.5,3.0104,0;2.0311,6.4925,0;1.1651,5.9925,0;1.5801,9.5415,0;1.0801,10.4075,0;2.5311,5.6264,0;1.6651,5.1264,0;2.9952,13.0905,0;2.1292,12.5905,0;5.7141,2.8453,0;5.2141,3.7114,0;-1.0179,7.0415,0;-1.5179,7.9075,0;-.6519,8.4075,0;3.0311,4.7604,0;2.4952,13.9566,0;6.5801,3.3453,0;3.4952,12.2245,0;4.8481,2.3453,0;.0311,9.7245,0;-.1519,6.6755,0;1.7321,3.5104,0;

Duplicates CHEMBL101011_s0_t0;CHEMBL101011_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101011_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101011_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101011_s0_t0.sdf

Formula	C₃₆H₄₉N₅O₁₂S
MW	775.87
InChIKey	LMBKWJKGISNKRQ-LHJOIZJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	106
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	17
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	2.87
logP	7.2288
PSA	273.75
MR	200.743
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.98334
PM7_Total_Energy_ev	-9731.05551
PM7_Electronic_Energy_ev	-115647.73448
PM7_Dipole_Debye	5.84259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-1.919
PM7_COSMO_Area_square_ang	717.13
PM7_COSMO_Volue_cubic_ang	948.08
PM7_Electron_Affinity_ev	1.919
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-5.6575
PM7_Electronigativity_ev	5.6575
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	4.280768523471981
OPENEYE_Name	[(1~{R})-1,3-dimethylbutyl] (2~{S})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-2-[[2-[(1~{R})-1,3-dimethylbutoxy]-2-oxo-ethyl]amino]-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)OC(C)CC(C)C)CCC(=O)NC(C(=O)NCC(=O)OC(C)CC(C)C)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	CC(C[C@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)N[C@H](C(=O)NCC(=O)O[C@@H](CC(C)C)C)CSc1ccc(cc1[N](=O)O)[N](=O)O)C)C
InChI	1/C36H49N5O12S/c1-22(2)16-24(5)52-33(43)19-37-34(44)29(21-54-31-14-12-27(40(47)48)18-30(31)41(49)50)38-32(42)15-13-28(35(45)53-25(6)17-23(3)4)39-36(46)51-20-26-10-8-7-9-11-26/h7-12,14,18,22-25,28-29H,13,15-17,19-21H2,1-6H3,(H,37,44)(H,38,42)(H,39,46)/f/h37-39H
InChI_3D	1S/C36H51N5O12S/c1-22(2)16-24(5)52-33(43)19-37-34(44)29(21-54-31-14-12-27(40(47)48)18-30(31)41(49)50)38-32(42)15-13-28(35(45)53-25(6)17-23(3)4)39-36(46)51-20-26-10-8-7-9-11-26/h7-12,14,18,22-25,28-29H,13,15-17,19-21H2,1-6H3,(H,37,44)(H,38,42)(H,39,46)(H,47,48)(H,49,50)/t24-,25-,28+,29+/m1/s1
AuxInfo	1/1/N:18,19,20,21,22,23,1,2,3,4,5,6,27,7,25,28,29,8,26,24,30,33,34,35,36,9,10,32,31,11,12,13,15,14,16,17,37,38,39,40,41,44,46,45,47,48,42,49,43,50,53,51,52,54/E:(1,2)(3,4)(8,9)(10,11)(47,48)(49,50)/F:m/E:m/CRV:40.5,41.5/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;;;;;s9;s13;s15;s25;;;;s14s30;s16s27;s18s19s28;s20s21s29;s22s28;s23s29;s14s26;s13s31;s17s32;s10;s11;s40;s41;d13;d14;d15;d16;d17;d40;d41;s15s35;s16s36;s17s24;s12s30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8765,8.9822,0;-3.0059,8.4796,0;-4.744,7.4797,0;0,2.0104,0;-4.7411,8.4797,0;-3.8734,6.9771,0;-3,7.4745,0;1.0981,7.1085,0;.4641,8.4745,0;2.1962,10.4745,0;3.0981,3.6444,0;.866,4.5104,0;1.1962,13.2066,0;1.5622,14.5726,0;5.8301,4.6444,0;7.1962,4.2783,0;3.5622,11.1085,0;3.7321,2.2783,0;0,3.0104,0;1.5981,6.2425,0;1.3301,9.9745,0;2.0981,5.3764,0;2.5622,12.8405,0;5.4641,3.2783,0;-1.2679,7.4745,0;-.4019,7.9745,0;2.5981,4.5104,0;2.0622,13.7066,0;6.3301,3.7783,0;3.0622,11.9745,0;4.5981,2.7783,0;.4641,9.4745,0;.0981,7.1085,0;1.7321,4.0104,0;-5.6071,8.9797,0;-3.8764,5.9771,0;-6.4731,8.4797,0;-3.0118,5.4745,0;1.5981,7.9745,0;1.3301,7.9745,0;3.0622,9.9745,0;2.5981,2.7783,0;.866,5.5104,0;-5.6071,9.9797,0;-4.7439,5.4796,0;2.1962,11.4745,0;4.0981,3.6444,0;0,4.0104,0;-2.134,6.9745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8772,9.4822,0;-2.5737,8.7309,0;-5.1773,7.2303,0;1.4462,12.7735,0;.9462,13.6396,0;.7631,12.9566,0;1.9952,14.8226,0;1.1292,14.3226,0;1.3122,15.0056,0;5.3971,4.3944,0;6.2631,4.8944,0;5.5801,5.0774,0;6.9462,4.7114,0;7.4462,3.8453,0;7.6292,4.5283,0;3.1292,10.8585,0;3.9952,11.3585,0;3.8122,10.6755,0;3.4821,2.7114,0;3.9821,1.8453,0;3.299,2.0283,0;-.5,3.0104,0;.5,3.0104,0;2.0311,6.4925,0;1.1651,5.9925,0;1.5801,9.5415,0;1.0801,10.4075,0;2.5311,5.6264,0;1.6651,5.1264,0;2.9952,13.0905,0;2.1292,12.5905,0;5.7141,2.8453,0;5.2141,3.7114,0;-1.0179,7.0415,0;-1.5179,7.9075,0;-.6519,8.4075,0;3.0311,4.7604,0;2.4952,13.9566,0;6.5801,3.3453,0;3.4952,12.2245,0;4.8481,2.3453,0;.0311,9.7245,0;-.1519,6.6755,0;1.7321,3.5104,0;
Duplicates	CHEMBL101011_s0_t0;CHEMBL101011_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101011_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101011_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101011_s0_t0.sdf