CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100681_s0_p0_t1 (726)

Formula C₂₀H₂₈N₅O₁₀S

MW 530.53

InChIKey DUJYDQJMDBTHOL-HREXXIACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 0.53

logP 1.5412

PSA 255.38

MR 130.836

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.42471

PM7_Total_Energy_ev -6883.78591

PM7_Electronic_Energy_ev -64664.77302

PM7_Dipole_Debye 16.43062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.606

PM7_LUMO_Energy_ev -4.384

PM7_COSMO_Area_square_ang 452.25

PM7_COSMO_Volue_cubic_ang 611.7

PM7_Electron_Affinity_ev 4.384

PM7_Ionization_Energy_ev 11.606

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -7.995

PM7_Electronigativity_ev 7.995

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 8.850737330379395

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

SMILES c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)OCC)NC(=O)CCC(C(=O)OCC)[NH3+]

Canonical_SMILES CCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCC)[NH3+])CSc1ccc(cc1N(=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)/p+1/fC20H28N5O10S/h21-23H/q+1

InChI_3D 1S/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)/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:11,12,16,17,1,15,2,13,3,14,18,4,20,19,5,6,7,9,8,10,25,21,22,23,24,26,28,27,29,30,31,32,33,34,35,36/E:(30,31)(32,33)/F:m/E:m/CRV:24.5,25.5/rA:64cCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s13;s11;s12;;s8s18;s10s15;s8s14;s7s19;s4;s5;s20;d7;d8;d9;d10;d23;d23;d24;d24;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;s22;s25;s25;s25;/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;.4019,7.9745,0;-7.7942,5.5104,0;-1.3301,9.9745,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-6.9282,5.0104,0;-.4641,9.4745,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;1.7679,8.3405,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-.4641,7.4745,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-6.0622,4.5104,0;.4019,8.9745,0;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;-1.0801,10.4075,0;-1.5801,9.5415,0;-1.7631,10.2245,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;1.201,6.3585,0;.3349,6.8585,0;-6.6782,5.4434,0;-7.1782,4.5774,0;-.7141,9.0415,0;-.2141,9.9075,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;1.701,7.2245,0;-3.4641,3.5104,0;-1.4821,5.3094,0;1.3349,8.5905,0;2.201,8.0905,0;2.0179,8.7735,0;

Duplicates CHEMBL100681_s0_p0_t1;CHEMBL100681_s0_p7_t0;CHEMBL100681_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t1.sdf

Formula	C₂₀H₂₈N₅O₁₀S
MW	530.53
InChIKey	DUJYDQJMDBTHOL-HREXXIACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	0.53
logP	1.5412
PSA	255.38
MR	130.836
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.42471
PM7_Total_Energy_ev	-6883.78591
PM7_Electronic_Energy_ev	-64664.77302
PM7_Dipole_Debye	16.43062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.606
PM7_LUMO_Energy_ev	-4.384
PM7_COSMO_Area_square_ang	452.25
PM7_COSMO_Volue_cubic_ang	611.7
PM7_Electron_Affinity_ev	4.384
PM7_Ionization_Energy_ev	11.606
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-7.995
PM7_Electronigativity_ev	7.995
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	8.850737330379395
OPENEYE_Name	[(1~{S})-4-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[(2-ethoxy-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-ethoxycarbonyl-4-oxo-butyl]ammonium
SMILES	c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)OCC)NC(=O)CCC(C(=O)OCC)[NH3+]
Canonical_SMILES	CCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCC)[NH3+])CSc1ccc(cc1N(=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)/p+1/fC20H28N5O10S/h21-23H/q+1
InChI_3D	1S/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)/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:11,12,16,17,1,15,2,13,3,14,18,4,20,19,5,6,7,9,8,10,25,21,22,23,24,26,28,27,29,30,31,32,33,34,35,36/E:(30,31)(32,33)/F:m/E:m/CRV:24.5,25.5/rA:64cCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s13;s11;s12;;s8s18;s10s15;s8s14;s7s19;s4;s5;s20;d7;d8;d9;d10;d23;d23;d24;d24;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;s22;s25;s25;s25;/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;.4019,7.9745,0;-7.7942,5.5104,0;-1.3301,9.9745,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-6.9282,5.0104,0;-.4641,9.4745,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;1.7679,8.3405,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-.4641,7.4745,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-6.0622,4.5104,0;.4019,8.9745,0;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;-1.0801,10.4075,0;-1.5801,9.5415,0;-1.7631,10.2245,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;1.201,6.3585,0;.3349,6.8585,0;-6.6782,5.4434,0;-7.1782,4.5774,0;-.7141,9.0415,0;-.2141,9.9075,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;1.701,7.2245,0;-3.4641,3.5104,0;-1.4821,5.3094,0;1.3349,8.5905,0;2.201,8.0905,0;2.0179,8.7735,0;
Duplicates	CHEMBL100681_s0_p0_t1;CHEMBL100681_s0_p7_t0;CHEMBL100681_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100681_s0_p0_t1.sdf