CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102153_s0_p0_t1 (2316)

Formula C₁₈H₂₄N₅O₁₀S

MW 502.48

InChIKey KARMCEYUCCGUFP-PMDMWGMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 2

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 -0.26

logP 0.761

PSA 255.38

MR 121.222

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.23343

PM7_Total_Energy_ev -6583.57404

PM7_Electronic_Energy_ev -58767.25453

PM7_Dipole_Debye 16.36555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.622

PM7_LUMO_Energy_ev -4.388

PM7_COSMO_Area_square_ang 430.37

PM7_COSMO_Volue_cubic_ang 563.43

PM7_Electron_Affinity_ev 4.388

PM7_Ionization_Energy_ev 11.622

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -8.005

PM7_Electronigativity_ev 8.005

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 8.85817320984241

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

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

Canonical_SMILES COC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OC)[NH3+])CSc1ccc(cc1N(=O)=O)N(=O)=O

InChI 1/C18H23N5O10S/c1-32-16(25)8-20-17(26)12(21-15(24)6-4-11(19)18(27)33-2)9-34-14-5-3-10(22(28)29)7-13(14)23(30)31/h3,5,7,11-12H,4,6,8-9,19H2,1-2H3,(H,20,26)(H,21,24)/p+1/fC18H24N5O10S/h19-21H/q+1

InChI_3D 1S/C18H23N5O10S/c1-32-16(25)8-20-17(26)12(21-15(24)6-4-11(19)18(27)33-2)9-34-14-5-3-10(22(28)29)7-13(14)23(30)31/h3,5,7,11-12H,4,6,8-9,19H2,1-2H3,(H,20,26)(H,21,24)/p+1/t11-,12-/m0/s1

AuxInfo 1/1/N:11,12,1,15,2,13,3,14,16,4,18,17,5,6,7,9,8,10,23,19,20,21,22,24,26,25,27,28,29,30,31,32,33,34/E:(28,29)(30,31)/F:m/E:m/CRV:22.5,23.5/rA:58cCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s13;;s8s16;s10s15;s8s14;s7s17;s4;s5;s18;d7;d8;d9;d10;d21;d21;d22;d22;s9s11;s10s12;s6s16;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;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;.4019,7.9745,0;-6.0622,6.5104,0;-.4641,9.4745,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-.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;-6.0622,4.5104,0;-.4641,7.4745,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-5.1962,6.0104,0;.4019,8.9745,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-6.4952,6.7604,0;-.2141,9.9075,0;-.7141,9.0415,0;-.8971,9.7245,0;.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;-.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 CHEMBL102153_s0_p0_t1;CHEMBL102153_s0_p7_t0;CHEMBL102153_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t1.sdf

Formula	C₁₈H₂₄N₅O₁₀S
MW	502.48
InChIKey	KARMCEYUCCGUFP-PMDMWGMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	2
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	-0.26
logP	0.761
PSA	255.38
MR	121.222
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.23343
PM7_Total_Energy_ev	-6583.57404
PM7_Electronic_Energy_ev	-58767.25453
PM7_Dipole_Debye	16.36555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.622
PM7_LUMO_Energy_ev	-4.388
PM7_COSMO_Area_square_ang	430.37
PM7_COSMO_Volue_cubic_ang	563.43
PM7_Electron_Affinity_ev	4.388
PM7_Ionization_Energy_ev	11.622
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-8.005
PM7_Electronigativity_ev	8.005
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	8.85817320984241
OPENEYE_Name	[(1~{S})-4-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[(2-methoxy-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-methoxycarbonyl-4-oxo-butyl]ammonium
SMILES	c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)OC)[NH3+]
Canonical_SMILES	COC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OC)[NH3+])CSc1ccc(cc1N(=O)=O)N(=O)=O
InChI	1/C18H23N5O10S/c1-32-16(25)8-20-17(26)12(21-15(24)6-4-11(19)18(27)33-2)9-34-14-5-3-10(22(28)29)7-13(14)23(30)31/h3,5,7,11-12H,4,6,8-9,19H2,1-2H3,(H,20,26)(H,21,24)/p+1/fC18H24N5O10S/h19-21H/q+1
InChI_3D	1S/C18H23N5O10S/c1-32-16(25)8-20-17(26)12(21-15(24)6-4-11(19)18(27)33-2)9-34-14-5-3-10(22(28)29)7-13(14)23(30)31/h3,5,7,11-12H,4,6,8-9,19H2,1-2H3,(H,20,26)(H,21,24)/p+1/t11-,12-/m0/s1
AuxInfo	1/1/N:11,12,1,15,2,13,3,14,16,4,18,17,5,6,7,9,8,10,23,19,20,21,22,24,26,25,27,28,29,30,31,32,33,34/E:(28,29)(30,31)/F:m/E:m/CRV:22.5,23.5/rA:58cCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s13;;s8s16;s10s15;s8s14;s7s17;s4;s5;s18;d7;d8;d9;d10;d21;d21;d22;d22;s9s11;s10s12;s6s16;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;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;.4019,7.9745,0;-6.0622,6.5104,0;-.4641,9.4745,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-.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;-6.0622,4.5104,0;-.4641,7.4745,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-5.1962,6.0104,0;.4019,8.9745,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-6.4952,6.7604,0;-.2141,9.9075,0;-.7141,9.0415,0;-.8971,9.7245,0;.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;-.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	CHEMBL102153_s0_p0_t1;CHEMBL102153_s0_p7_t0;CHEMBL102153_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t1.sdf