CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102153_s0_p0_t0 (2315)

Formula C₁₈H₂₃N₅O₁₀S

MW 501.47

InChIKey KARMCEYUCCGUFP-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 2

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 -3.49

logP 1.9609

PSA 261.44

MR 116.804

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.53463

PM7_Total_Energy_ev -6576.8025

PM7_Electronic_Energy_ev -58160.84118

PM7_Dipole_Debye 6.58325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -1.985

PM7_COSMO_Area_square_ang 431.89

PM7_COSMO_Volue_cubic_ang 562.61

PM7_Electron_Affinity_ev 1.985

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -5.733

PM7_Electronigativity_ev 5.733

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 4.384643676627535

OPENEYE_Name methyl (2~{S})-2-amino-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[(2-methoxy-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)OC)NC(=O)CCC(C(=O)OC)N

Canonical_SMILES COC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OC)N)CSc1ccc(cc1[N](=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)/f/h20-21H

InChI_3D 1S/C18H25N5O10S/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)(H,28,29)(H,30,31)/t11-,12-/m0/s1

AuxInfo 1/1/N:11,12,1,15,2,13,3,14,16,4,18,17,5,6,7,9,8,10,19,20,21,22,23,26,28,27,29,24,30,25,31,32,33,34/E:(28,29)(30,31)/F:m/E:m/CRV:22.5,23.5/rA:57cCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s13;;s8s16;s10s15;s18;s8s14;s7s17;s4;s5;s22;s23;d7;d8;d9;d10;d22;d23;s9s11;s10s12;s6s16;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;/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;-6.0622,6.5104,0;1.7679,10.0726,0;.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;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;-6.0622,4.5104,0;2.7679,8.3405,0;-.866,-1.5,0;2.5995,1.4976,0;-5.1962,6.0104,0;1.2679,9.2066,0;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;1.3349,10.3226,0;2.201,9.8226,0;2.0179,10.5056,0;-.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;-.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 CHEMBL102153_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t0.sdf

Formula	C₁₈H₂₃N₅O₁₀S
MW	501.47
InChIKey	KARMCEYUCCGUFP-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	2
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	-3.49
logP	1.9609
PSA	261.44
MR	116.804
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.53463
PM7_Total_Energy_ev	-6576.8025
PM7_Electronic_Energy_ev	-58160.84118
PM7_Dipole_Debye	6.58325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-1.985
PM7_COSMO_Area_square_ang	431.89
PM7_COSMO_Volue_cubic_ang	562.61
PM7_Electron_Affinity_ev	1.985
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-5.733
PM7_Electronigativity_ev	5.733
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	4.384643676627535
OPENEYE_Name	methyl (2~{S})-2-amino-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[(2-methoxy-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)OC)NC(=O)CCC(C(=O)OC)N
Canonical_SMILES	COC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OC)N)CSc1ccc(cc1[N](=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)/f/h20-21H
InChI_3D	1S/C18H25N5O10S/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)(H,28,29)(H,30,31)/t11-,12-/m0/s1
AuxInfo	1/1/N:11,12,1,15,2,13,3,14,16,4,18,17,5,6,7,9,8,10,19,20,21,22,23,26,28,27,29,24,30,25,31,32,33,34/E:(28,29)(30,31)/F:m/E:m/CRV:22.5,23.5/rA:57cCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s13;;s8s16;s10s15;s18;s8s14;s7s17;s4;s5;s22;s23;d7;d8;d9;d10;d22;d23;s9s11;s10s12;s6s16;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;/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;-6.0622,6.5104,0;1.7679,10.0726,0;.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;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;-6.0622,4.5104,0;2.7679,8.3405,0;-.866,-1.5,0;2.5995,1.4976,0;-5.1962,6.0104,0;1.2679,9.2066,0;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;1.3349,10.3226,0;2.201,9.8226,0;2.0179,10.5056,0;-.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;-.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	CHEMBL102153_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102153_s0_p0_t0.sdf