CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100058 (61)

Formula C₂₂H₂₈N₄O₄S

MW 444.55

InChIKey VNIISOCLUUDFTB-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 3.0069

PSA 145.72

MR 119.086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.85988

PM7_Total_Energy_ev -5182.35887

PM7_Electronic_Energy_ev -46383.0258

PM7_Dipole_Debye 3.9885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 419.21

PM7_COSMO_Volue_cubic_ang 560.69

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 2.288222486772487

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

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)CCc2ccccn2

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)CCc1ccccn1

InChI 1/C22H28N4O4S/c27-20(12-11-18-9-4-5-13-23-18)25-19(16-31-14-6-10-21(28)26-30)22(29)24-15-17-7-2-1-3-8-17/h1-5,7-9,13,19,30H,6,10-12,14-16H2,(H,24,29)(H,25,27)(H,26,28)/f/h24-26H

InChI_3D 1S/C22H28N4O4S/c27-20(12-11-18-9-4-5-13-23-18)25-19(16-31-14-6-10-21(28)26-30)22(29)24-15-17-7-2-1-3-8-17/h1-5,7-9,13,19,30H,6,10-12,14-16H2,(H,24,29)(H,25,27)(H,26,28)/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,19,6,7,8,18,16,17,9,20,15,21,10,11,22,12,13,14,23,24,25,26,27,28,29,30,31/E:(2,3)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s10;s11;s12s16;s13;s18;s19;;s14s21;d9s11;s14s15;s12s22;s13;d12;d13;d14;s26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s30;/rC:2.3506,9.7035,0;1.8455,8.8404,0;3.3506,9.7035,0;;-.8675,.4975,0;2.3456,7.9684,0;3.8507,8.8315,0;.8675,.4975,0;-.8675,1.5027,0;3.3507,7.9595,0;.8675,1.5027,0;3.47,2.995,0;7.3251,-.7125,0;3.843,5.36,0;3.8481,7.092,0;1.735,2.0001,0;2.6025,2.4976,0;6.8277,.155,0;6.3302,1.0225,0;5.8328,1.89,0;4.8379,3.625,0;4.3404,4.4925,0;0,2.0104,0;4.3455,6.2245,0;3.4729,3.995,0;6.8225,-1.5771,0;4.3345,2.4925,0;8.3251,-.7155,0;2.843,5.3629,0;7.32,-2.4446,0;5.3353,2.7575,0;2.1019,10.1373,0;1.3455,8.8426,0;3.6013,10.1361,0;0,-.5,0;-1.3001,.2469,0;2.093,7.5369,0;4.3507,8.8315,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4144,6.8433,0;4.2819,7.3407,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;7.2614,.4037,0;6.3939,-.0937,0;6.764,1.2712,0;5.8965,.7738,0;6.2665,2.1387,0;5.399,1.6413,0;4.4041,3.3762,0;5.2716,3.8737,0;4.7742,4.7412,0;4.8455,6.223,0;3.0407,4.2463,0;6.3225,-1.5756,0;7.0687,-2.8768,0;

Duplicates CHEMBL100058

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100058.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100058.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100058.sdf

Formula	C₂₂H₂₈N₄O₄S
MW	444.55
InChIKey	VNIISOCLUUDFTB-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	3.0069
PSA	145.72
MR	119.086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.85988
PM7_Total_Energy_ev	-5182.35887
PM7_Electronic_Energy_ev	-46383.0258
PM7_Dipole_Debye	3.9885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	419.21
PM7_COSMO_Volue_cubic_ang	560.69
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	2.288222486772487
OPENEYE_Name	(2~{R})-~{N}-benzyl-3-[4-(hydroxyamino)-4-oxo-butyl]sulfanyl-2-[3-(2-pyridyl)propanoylamino]propanamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)CCc2ccccn2
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)CCc1ccccn1
InChI	1/C22H28N4O4S/c27-20(12-11-18-9-4-5-13-23-18)25-19(16-31-14-6-10-21(28)26-30)22(29)24-15-17-7-2-1-3-8-17/h1-5,7-9,13,19,30H,6,10-12,14-16H2,(H,24,29)(H,25,27)(H,26,28)/f/h24-26H
InChI_3D	1S/C22H28N4O4S/c27-20(12-11-18-9-4-5-13-23-18)25-19(16-31-14-6-10-21(28)26-30)22(29)24-15-17-7-2-1-3-8-17/h1-5,7-9,13,19,30H,6,10-12,14-16H2,(H,24,29)(H,25,27)(H,26,28)/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,19,6,7,8,18,16,17,9,20,15,21,10,11,22,12,13,14,23,24,25,26,27,28,29,30,31/E:(2,3)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s10;s11;s12s16;s13;s18;s19;;s14s21;d9s11;s14s15;s12s22;s13;d12;d13;d14;s26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s30;/rC:2.3506,9.7035,0;1.8455,8.8404,0;3.3506,9.7035,0;;-.8675,.4975,0;2.3456,7.9684,0;3.8507,8.8315,0;.8675,.4975,0;-.8675,1.5027,0;3.3507,7.9595,0;.8675,1.5027,0;3.47,2.995,0;7.3251,-.7125,0;3.843,5.36,0;3.8481,7.092,0;1.735,2.0001,0;2.6025,2.4976,0;6.8277,.155,0;6.3302,1.0225,0;5.8328,1.89,0;4.8379,3.625,0;4.3404,4.4925,0;0,2.0104,0;4.3455,6.2245,0;3.4729,3.995,0;6.8225,-1.5771,0;4.3345,2.4925,0;8.3251,-.7155,0;2.843,5.3629,0;7.32,-2.4446,0;5.3353,2.7575,0;2.1019,10.1373,0;1.3455,8.8426,0;3.6013,10.1361,0;0,-.5,0;-1.3001,.2469,0;2.093,7.5369,0;4.3507,8.8315,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4144,6.8433,0;4.2819,7.3407,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;7.2614,.4037,0;6.3939,-.0937,0;6.764,1.2712,0;5.8965,.7738,0;6.2665,2.1387,0;5.399,1.6413,0;4.4041,3.3762,0;5.2716,3.8737,0;4.7742,4.7412,0;4.8455,6.223,0;3.0407,4.2463,0;6.3225,-1.5756,0;7.0687,-2.8768,0;
Duplicates	CHEMBL100058
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100058.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100058.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100058.sdf