CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100681_s0_p0_t0 (725)

Formula C₂₀H₂₇N₅O₁₀S

MW 529.52

InChIKey DUJYDQJMDBTHOL-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -2.69

logP 2.7411

PSA 261.44

MR 126.418

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.30764

PM7_Total_Energy_ev -6876.85901

PM7_Electronic_Energy_ev -61678.90169

PM7_Dipole_Debye 3.84837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -2.341

PM7_COSMO_Area_square_ang 488.4

PM7_COSMO_Volue_cubic_ang 608.45

PM7_Electron_Affinity_ev 2.341

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -6.0005

PM7_Electronigativity_ev 6.0005

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 4.9195245593660335

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

SMILES c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)OCC)NC(=O)CCC(C(=O)OCC)N

Canonical_SMILES CCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCC)N)CSc1ccc(cc1[N](=O)O)[N](=O)O

InChI 1/C20H27N5O10S/c1-3-34-18(27)10-22-19(28)14(23-17(26)8-6-13(21)20(29)35-4-2)11-36-16-7-5-12(24(30)31)9-15(16)25(32)33/h5,7,9,13-14H,3-4,6,8,10-11,21H2,1-2H3,(H,22,28)(H,23,26)/f/h22-23H

InChI_3D 1S/C20H29N5O10S/c1-3-34-18(27)10-22-19(28)14(23-17(26)8-6-13(21)20(29)35-4-2)11-36-16-7-5-12(24(30)31)9-15(16)25(32)33/h5,7,9,13-14H,3-4,6,8,10-11,21H2,1-2H3,(H,22,28)(H,23,26)(H,30,31)(H,32,33)/t13-,14-/m0/s1

AuxInfo 1/1/N:11,12,16,17,1,15,2,13,3,14,18,4,20,19,5,6,7,9,8,10,21,22,23,24,25,28,30,29,31,26,32,27,33,34,35,36/E:(30,31)(32,33)/F:m/E:m/CRV:24.5,25.5/rA:63cCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s13;s11;s12;;s8s18;s10s15;s20;s8s14;s7s19;s4;s5;s24;s25;d7;d8;d9;d10;d24;d25;s9s16;s10s17;s6s18;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;1.7679,8.3405,0;-7.7942,5.5104,0;2.2679,10.9386,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-6.9282,5.0104,0;1.7679,10.0726,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;2.134,6.9745,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;2.7679,8.3405,0;-.866,-1.5,0;2.5995,1.4976,0;-6.0622,4.5104,0;1.2679,9.2066,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-8.0442,5.0774,0;-7.5442,5.9434,0;-8.2272,5.7604,0;1.8349,11.1886,0;2.701,10.6886,0;2.5179,11.3716,0;-.1651,5.9925,0;.701,5.4925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;.3349,6.8585,0;1.201,6.3585,0;-6.6782,5.4434,0;-7.1782,4.5774,0;2.201,9.8226,0;1.3349,10.3226,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.8349,7.7245,0;2.567,7.2245,0;2.134,6.4745,0;-3.4641,3.5104,0;-1.4821,5.3094,0;

Duplicates CHEMBL100681_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t0.sdf

Formula	C₂₀H₂₇N₅O₁₀S
MW	529.52
InChIKey	DUJYDQJMDBTHOL-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-2.69
logP	2.7411
PSA	261.44
MR	126.418
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.30764
PM7_Total_Energy_ev	-6876.85901
PM7_Electronic_Energy_ev	-61678.90169
PM7_Dipole_Debye	3.84837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-2.341
PM7_COSMO_Area_square_ang	488.4
PM7_COSMO_Volue_cubic_ang	608.45
PM7_Electron_Affinity_ev	2.341
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-6.0005
PM7_Electronigativity_ev	6.0005
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	4.9195245593660335
OPENEYE_Name	ethyl (2~{S})-2-amino-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[(2-ethoxy-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)OCC)NC(=O)CCC(C(=O)OCC)N
Canonical_SMILES	CCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCC)N)CSc1ccc(cc1[N](=O)O)[N](=O)O
InChI	1/C20H27N5O10S/c1-3-34-18(27)10-22-19(28)14(23-17(26)8-6-13(21)20(29)35-4-2)11-36-16-7-5-12(24(30)31)9-15(16)25(32)33/h5,7,9,13-14H,3-4,6,8,10-11,21H2,1-2H3,(H,22,28)(H,23,26)/f/h22-23H
InChI_3D	1S/C20H29N5O10S/c1-3-34-18(27)10-22-19(28)14(23-17(26)8-6-13(21)20(29)35-4-2)11-36-16-7-5-12(24(30)31)9-15(16)25(32)33/h5,7,9,13-14H,3-4,6,8,10-11,21H2,1-2H3,(H,22,28)(H,23,26)(H,30,31)(H,32,33)/t13-,14-/m0/s1
AuxInfo	1/1/N:11,12,16,17,1,15,2,13,3,14,18,4,20,19,5,6,7,9,8,10,21,22,23,24,25,28,30,29,31,26,32,27,33,34,35,36/E:(30,31)(32,33)/F:m/E:m/CRV:24.5,25.5/rA:63cCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s13;s11;s12;;s8s18;s10s15;s20;s8s14;s7s19;s4;s5;s24;s25;d7;d8;d9;d10;d24;d25;s9s16;s10s17;s6s18;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;1.7679,8.3405,0;-7.7942,5.5104,0;2.2679,10.9386,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-6.9282,5.0104,0;1.7679,10.0726,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;2.134,6.9745,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;2.7679,8.3405,0;-.866,-1.5,0;2.5995,1.4976,0;-6.0622,4.5104,0;1.2679,9.2066,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-8.0442,5.0774,0;-7.5442,5.9434,0;-8.2272,5.7604,0;1.8349,11.1886,0;2.701,10.6886,0;2.5179,11.3716,0;-.1651,5.9925,0;.701,5.4925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;.3349,6.8585,0;1.201,6.3585,0;-6.6782,5.4434,0;-7.1782,4.5774,0;2.201,9.8226,0;1.3349,10.3226,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.8349,7.7245,0;2.567,7.2245,0;2.134,6.4745,0;-3.4641,3.5104,0;-1.4821,5.3094,0;
Duplicates	CHEMBL100681_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t0.sdf