CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106233 (6552)

Formula C₂₀H₂₆N₄O₅

MW 402.45

InChIKey CSRFTKVNOYYJEY-PJXJJTHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 1.7581

PSA 154.64

MR 105.321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.35777

PM7_Total_Energy_ev -5028.63169

PM7_Electronic_Energy_ev -44869.56405

PM7_Dipole_Debye 5.49753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 375.98

PM7_COSMO_Volue_cubic_ang 490.54

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -5.338

PM7_Electronigativity_ev 5.338

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 3.5335124007936507

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{S})-3-hydroxy-4-(hydroxyamino)-4-oxo-2-(6-quinolylmethyl)butanoyl]amino]-3,3-dimethyl-butanamide

SMILES c1cc2cc(ccc2nc1)CC(C(=O)NC(C(=O)N)C(C)(C)C)C(C(=O)NO)O

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N)Cc1ccc2c(c1)cccn2)O

InChI 1/C20H26N4O5/c1-20(2,3)16(17(21)26)23-18(27)13(15(25)19(28)24-29)10-11-6-7-14-12(9-11)5-4-8-22-14/h4-9,13,15-16,25,29H,10H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)/f/h23-24H,21H2

InChI_3D 1S/C20H26N4O5/c1-20(2,3)16(17(21)26)23-18(27)13(15(25)19(28)24-29)10-11-6-7-14-12(9-11)5-4-8-22-14/h4-9,13,15-16,25,29H,10H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)/t13-,15+,16-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,6,5,16,8,7,17,9,19,18,11,10,12,20,22,21,23,24,28,26,25,27,29/E:(1,2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2s5;s3d5;s4d7;;;;;;;s8;s10s16;s11;s12s17;s13s14s15s18;d6s9;s11;s10s18;s12;d10;d11;d12;s19;s24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s22;s22;s23;s24;s28;s29;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;;1.7414,1.0089,0;-2.5959,-1.5038,0;-4.8292,-.6411,0;-.728,-2.7331,0;-3.3254,-3.2369,0;-2.9614,-1.8704,0;-4.6919,-2.8729,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-4.3279,-1.5063,0;-1.2293,-1.8678,0;-3.8267,-2.3716,0;2.6125,1.5125,0;-5.8292,-.6425,0;-3.4626,-1.0051,0;-1.2268,-3.5999,0;-2.5944,-2.5038,0;-4.3305,.2257,0;.272,-2.7317,0;-.364,-1.3666,0;-.7255,-4.4652,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-3.758,-3.4876,0;-2.8927,-2.9863,0;-3.0747,-3.6696,0;-2.7107,-2.303,0;-3.212,-1.4377,0;-2.5287,-1.6197,0;-4.9426,-2.4403,0;-4.4413,-3.3056,0;-5.1246,-3.1235,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-4.7606,-1.757,0;-1.662,-2.1185,0;-6.0786,-1.0759,0;-6.0798,-.2099,0;-3.4634,-.5051,0;-1.7268,-3.6006,0;.0694,-1.6159,0;-.9749,-4.8985,0;

Duplicates CHEMBL106233

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106233.sdf

Formula	C₂₀H₂₆N₄O₅
MW	402.45
InChIKey	CSRFTKVNOYYJEY-PJXJJTHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	1.7581
PSA	154.64
MR	105.321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.35777
PM7_Total_Energy_ev	-5028.63169
PM7_Electronic_Energy_ev	-44869.56405
PM7_Dipole_Debye	5.49753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	375.98
PM7_COSMO_Volue_cubic_ang	490.54
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-5.338
PM7_Electronigativity_ev	5.338
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	3.5335124007936507
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{S})-3-hydroxy-4-(hydroxyamino)-4-oxo-2-(6-quinolylmethyl)butanoyl]amino]-3,3-dimethyl-butanamide
SMILES	c1cc2cc(ccc2nc1)CC(C(=O)NC(C(=O)N)C(C)(C)C)C(C(=O)NO)O
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N)Cc1ccc2c(c1)cccn2)O
InChI	1/C20H26N4O5/c1-20(2,3)16(17(21)26)23-18(27)13(15(25)19(28)24-29)10-11-6-7-14-12(9-11)5-4-8-22-14/h4-9,13,15-16,25,29H,10H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)/f/h23-24H,21H2
InChI_3D	1S/C20H26N4O5/c1-20(2,3)16(17(21)26)23-18(27)13(15(25)19(28)24-29)10-11-6-7-14-12(9-11)5-4-8-22-14/h4-9,13,15-16,25,29H,10H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)/t13-,15+,16-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,6,5,16,8,7,17,9,19,18,11,10,12,20,22,21,23,24,28,26,25,27,29/E:(1,2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2s5;s3d5;s4d7;;;;;;;s8;s10s16;s11;s12s17;s13s14s15s18;d6s9;s11;s10s18;s12;d10;d11;d12;s19;s24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s22;s22;s23;s24;s28;s29;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;;1.7414,1.0089,0;-2.5959,-1.5038,0;-4.8292,-.6411,0;-.728,-2.7331,0;-3.3254,-3.2369,0;-2.9614,-1.8704,0;-4.6919,-2.8729,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-4.3279,-1.5063,0;-1.2293,-1.8678,0;-3.8267,-2.3716,0;2.6125,1.5125,0;-5.8292,-.6425,0;-3.4626,-1.0051,0;-1.2268,-3.5999,0;-2.5944,-2.5038,0;-4.3305,.2257,0;.272,-2.7317,0;-.364,-1.3666,0;-.7255,-4.4652,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-3.758,-3.4876,0;-2.8927,-2.9863,0;-3.0747,-3.6696,0;-2.7107,-2.303,0;-3.212,-1.4377,0;-2.5287,-1.6197,0;-4.9426,-2.4403,0;-4.4413,-3.3056,0;-5.1246,-3.1235,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-4.7606,-1.757,0;-1.662,-2.1185,0;-6.0786,-1.0759,0;-6.0798,-.2099,0;-3.4634,-.5051,0;-1.7268,-3.6006,0;.0694,-1.6159,0;-.9749,-4.8985,0;
Duplicates	CHEMBL106233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106233.sdf