CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102109_t0 (2275)

Formula C₂₂H₂₆N₄O₆S

MW 474.53

InChIKey LMOQIDAZZUVSFJ-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 3.5446

PSA 182.49

MR 123.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.15501

PM7_Total_Energy_ev -5743.12798

PM7_Electronic_Energy_ev -51012.72418

PM7_Dipole_Debye 7.21815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 436.04

PM7_COSMO_Volue_cubic_ang 562.76

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 3.418437120211361

OPENEYE_Name (2~{R})-~{N}-benzyl-3-[4-(hydroxyamino)-4-oxo-butyl]sulfanyl-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)Cc2cccc(c2)[N+](=O)[O-]

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1cccc(c1)[N](=O)O

InChI 1/C22H26N4O6S/c27-20(25-30)10-5-11-33-15-19(22(29)23-14-16-6-2-1-3-7-16)24-21(28)13-17-8-4-9-18(12-17)26(31)32/h1-4,6-9,12,19,30H,5,10-11,13-15H2,(H,23,29)(H,24,28)(H,25,27)/f/h23-25H

InChI_3D 1S/C22H27N4O6S/c27-20(25-30)10-5-11-33-15-19(22(29)23-14-16-6-2-1-3-7-16)24-21(28)13-17-8-4-9-18(12-17)26(31)32/h1-4,6-9,12,19,30H,5,10-11,13-15H2,(H,23,29)(H,24,28)(H,25,27)(H,31,32)/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,19,5,6,7,8,18,20,9,16,17,21,10,11,12,22,14,13,15,23,24,25,26,29,28,30,32,27,31,33/E:(2,3)(6,7)(31,32)/F:m/E:m/CRV:26.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s11s13;s10;s14;s18;s19;;s15s21;s15s17;s13s22;s14;s12;s26;d13;d14;d15;d26;s25;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.8673,7.2461,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8673,7.2418,0;-6.3712,6.3763,0;-4.8699,5.5066,0;0,2.0104,0;-4.366,6.3764,0;-5.875,5.5022,0;-2.366,6.3764,0;-.866,11.5104,0;-.866,4.5104,0;-3.366,6.3764,0;0,3.0104,0;-.866,10.5104,0;-.866,9.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,5.5104,0;0,4.0104,0;-1.866,5.5104,0;-1.7321,12.0104,0;-6.3763,4.6369,0;-7.3763,4.6383,0;-1.866,7.2425,0;0,12.0104,0;-1.7321,4.0104,0;-5.8775,3.7701,0;-1.7321,13.0104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.1161,7.6798,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6167,7.6744,0;-6.8712,6.3785,0;-4.6192,5.074,0;-3.366,5.8764,0;-3.366,6.8764,0;-.5,3.0104,0;.5,3.0104,0;-.366,10.5104,0;-1.366,10.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;.433,4.2604,0;-2.116,5.0774,0;-2.1651,11.7604,0;-2.1651,13.2604,0;

Duplicates CHEMBL102109_t0;CHEMBL102109_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102109_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102109_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102109_t0.sdf

Formula	C₂₂H₂₆N₄O₆S
MW	474.53
InChIKey	LMOQIDAZZUVSFJ-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	3.5446
PSA	182.49
MR	123.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.15501
PM7_Total_Energy_ev	-5743.12798
PM7_Electronic_Energy_ev	-51012.72418
PM7_Dipole_Debye	7.21815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	436.04
PM7_COSMO_Volue_cubic_ang	562.76
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	3.418437120211361
OPENEYE_Name	(2~{R})-~{N}-benzyl-3-[4-(hydroxyamino)-4-oxo-butyl]sulfanyl-2-[[2-(3-nitrophenyl)acetyl]amino]propanamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)Cc2cccc(c2)[N+](=O)[O-]
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1cccc(c1)[N](=O)O
InChI	1/C22H26N4O6S/c27-20(25-30)10-5-11-33-15-19(22(29)23-14-16-6-2-1-3-7-16)24-21(28)13-17-8-4-9-18(12-17)26(31)32/h1-4,6-9,12,19,30H,5,10-11,13-15H2,(H,23,29)(H,24,28)(H,25,27)/f/h23-25H
InChI_3D	1S/C22H27N4O6S/c27-20(25-30)10-5-11-33-15-19(22(29)23-14-16-6-2-1-3-7-16)24-21(28)13-17-8-4-9-18(12-17)26(31)32/h1-4,6-9,12,19,30H,5,10-11,13-15H2,(H,23,29)(H,24,28)(H,25,27)(H,31,32)/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,19,5,6,7,8,18,20,9,16,17,21,10,11,12,22,14,13,15,23,24,25,26,29,28,30,32,27,31,33/E:(2,3)(6,7)(31,32)/F:m/E:m/CRV:26.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s11s13;s10;s14;s18;s19;;s15s21;s15s17;s13s22;s14;s12;s26;d13;d14;d15;d26;s25;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.8673,7.2461,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8673,7.2418,0;-6.3712,6.3763,0;-4.8699,5.5066,0;0,2.0104,0;-4.366,6.3764,0;-5.875,5.5022,0;-2.366,6.3764,0;-.866,11.5104,0;-.866,4.5104,0;-3.366,6.3764,0;0,3.0104,0;-.866,10.5104,0;-.866,9.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,5.5104,0;0,4.0104,0;-1.866,5.5104,0;-1.7321,12.0104,0;-6.3763,4.6369,0;-7.3763,4.6383,0;-1.866,7.2425,0;0,12.0104,0;-1.7321,4.0104,0;-5.8775,3.7701,0;-1.7321,13.0104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.1161,7.6798,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6167,7.6744,0;-6.8712,6.3785,0;-4.6192,5.074,0;-3.366,5.8764,0;-3.366,6.8764,0;-.5,3.0104,0;.5,3.0104,0;-.366,10.5104,0;-1.366,10.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;.433,4.2604,0;-2.116,5.0774,0;-2.1651,11.7604,0;-2.1651,13.2604,0;
Duplicates	CHEMBL102109_t0;CHEMBL102109_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102109_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102109_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102109_t0.sdf