CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196645 (2539459)

Formula C₂₃H₂₇N₅O₆

MW 469.5

InChIKey ZSQWCKJUGZMQKB-SDLMPETONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.73

logP 2.9495

PSA 169.57

MR 124.202

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.43233

PM7_Total_Energy_ev -5890.94583

PM7_Electronic_Energy_ev -53323.86832

PM7_Dipole_Debye 9.49592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 446.12

PM7_COSMO_Volue_cubic_ang 564.73

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.9971313457132522

OPENEYE_Name 4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-oxo-1~{H}-1,2,4-triazol-4-yl]-~{N}-[5-(hydroxyamino)-5-oxo-pentyl]benzamide

SMILES c1cc(ccc1C(=O)NCCCCC(=O)NO)n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C

Canonical_SMILES ONC(=O)CCCCNC(=O)c1ccc(cc1)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O

InChI 1/C23H27N5O6/c1-13(2)16-11-17(19(30)12-18(16)29)21-25-26-23(33)28(21)15-8-6-14(7-9-15)22(32)24-10-4-3-5-20(31)27-34/h6-9,11-13,29-30,34H,3-5,10H2,1-2H3,(H,24,32)(H,26,33)(H,27,31)/f/h24,26-27H

InChI_3D 1S/C23H27N5O6/c1-13(2)16-11-17(19(30)12-18(16)29)21-25-26-23(33)28(21)15-8-6-14(7-9-15)22(32)24-10-4-3-5-20(31)27-34/h6-9,11-13,29-30,34H,3-5,10H2,1-2H3,(H,24,32)(H,26,33)(H,27,31)

AuxInfo 1/1/N:17,18,20,21,19,1,2,3,4,22,5,6,23,8,10,9,7,12,11,16,13,15,14,27,24,25,28,26,33,32,31,30,29,34/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5;s3d4;d6s7;s6d9;s7;;s8;;;;s16;s19;s20;s21;s9s17s18;d13;s14s24;s10s13s14;s15s22;s16;d14;d15;d16;s11;s12;s28;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s27;s28;s32;s33;s34;/rC:-3.624,-2.1264,0;-2.2217,-3.148,0;-3.0321,-1.314,0;-1.6298,-2.3356,0;.1763,-1.7216,0;2.171,-1.5174,0;.5868,-.8097,0;-3.2158,-3.0393,0;.7662,-2.5356,0;-2.032,-1.4144,0;1.5812,-.7035,0;1.7665,-2.4376,0;;-1.308,.9518,0;-3.8046,-3.8476,0;-6.3433,-8.8029,0;1.2675,-3.8579,0;-.0549,-4.3593,0;-5.7545,-7.9946,0;-5.1656,-7.1864,0;-4.5768,-6.3781,0;-3.9879,-5.5699,0;.3556,-3.4474,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.3991,-4.7616,0;-5.9378,-9.717,0;-2.2592,1.2604,0;-4.799,-3.7417,0;-7.3377,-8.697,0;1.9877,.2101,0;2.7934,-3.8546,0;-6.5266,-10.5252,0;-4.1213,-2.0742,0;-2.0196,-3.6054,0;-3.2362,-.8575,0;-1.1328,-2.39,0;-.3211,-1.7726,0;2.6682,-1.4643,0;1.4728,-3.402,0;1.7234,-4.0632,0;1.0622,-4.3139,0;.401,-4.5645,0;-.5108,-4.154,0;-.2602,-4.8152,0;-6.1586,-7.7002,0;-5.3504,-8.2891,0;-5.5698,-6.892,0;-4.7615,-7.4808,0;-4.9809,-6.0837,0;-4.1727,-6.6726,0;-4.3921,-5.2755,0;-3.5838,-5.8643,0;-.1003,-3.2421,0;-.5015,2.0426,0;-2.9019,-4.8146,0;-5.4406,-9.7699,0;2.4849,.2625,0;3.2908,-3.803,0;-6.3239,-10.9822,0;

Duplicates CHEMBL5196645

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196645.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196645.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196645.sdf

Formula	C₂₃H₂₇N₅O₆
MW	469.5
InChIKey	ZSQWCKJUGZMQKB-SDLMPETONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.73
logP	2.9495
PSA	169.57
MR	124.202
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.43233
PM7_Total_Energy_ev	-5890.94583
PM7_Electronic_Energy_ev	-53323.86832
PM7_Dipole_Debye	9.49592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	446.12
PM7_COSMO_Volue_cubic_ang	564.73
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.9971313457132522
OPENEYE_Name	4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-oxo-1~{H}-1,2,4-triazol-4-yl]-~{N}-[5-(hydroxyamino)-5-oxo-pentyl]benzamide
SMILES	c1cc(ccc1C(=O)NCCCCC(=O)NO)n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C
Canonical_SMILES	ONC(=O)CCCCNC(=O)c1ccc(cc1)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O
InChI	1/C23H27N5O6/c1-13(2)16-11-17(19(30)12-18(16)29)21-25-26-23(33)28(21)15-8-6-14(7-9-15)22(32)24-10-4-3-5-20(31)27-34/h6-9,11-13,29-30,34H,3-5,10H2,1-2H3,(H,24,32)(H,26,33)(H,27,31)/f/h24,26-27H
InChI_3D	1S/C23H27N5O6/c1-13(2)16-11-17(19(30)12-18(16)29)21-25-26-23(33)28(21)15-8-6-14(7-9-15)22(32)24-10-4-3-5-20(31)27-34/h6-9,11-13,29-30,34H,3-5,10H2,1-2H3,(H,24,32)(H,26,33)(H,27,31)
AuxInfo	1/1/N:17,18,20,21,19,1,2,3,4,22,5,6,23,8,10,9,7,12,11,16,13,15,14,27,24,25,28,26,33,32,31,30,29,34/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5;s3d4;d6s7;s6d9;s7;;s8;;;;s16;s19;s20;s21;s9s17s18;d13;s14s24;s10s13s14;s15s22;s16;d14;d15;d16;s11;s12;s28;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s27;s28;s32;s33;s34;/rC:-3.624,-2.1264,0;-2.2217,-3.148,0;-3.0321,-1.314,0;-1.6298,-2.3356,0;.1763,-1.7216,0;2.171,-1.5174,0;.5868,-.8097,0;-3.2158,-3.0393,0;.7662,-2.5356,0;-2.032,-1.4144,0;1.5812,-.7035,0;1.7665,-2.4376,0;;-1.308,.9518,0;-3.8046,-3.8476,0;-6.3433,-8.8029,0;1.2675,-3.8579,0;-.0549,-4.3593,0;-5.7545,-7.9946,0;-5.1656,-7.1864,0;-4.5768,-6.3781,0;-3.9879,-5.5699,0;.3556,-3.4474,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.3991,-4.7616,0;-5.9378,-9.717,0;-2.2592,1.2604,0;-4.799,-3.7417,0;-7.3377,-8.697,0;1.9877,.2101,0;2.7934,-3.8546,0;-6.5266,-10.5252,0;-4.1213,-2.0742,0;-2.0196,-3.6054,0;-3.2362,-.8575,0;-1.1328,-2.39,0;-.3211,-1.7726,0;2.6682,-1.4643,0;1.4728,-3.402,0;1.7234,-4.0632,0;1.0622,-4.3139,0;.401,-4.5645,0;-.5108,-4.154,0;-.2602,-4.8152,0;-6.1586,-7.7002,0;-5.3504,-8.2891,0;-5.5698,-6.892,0;-4.7615,-7.4808,0;-4.9809,-6.0837,0;-4.1727,-6.6726,0;-4.3921,-5.2755,0;-3.5838,-5.8643,0;-.1003,-3.2421,0;-.5015,2.0426,0;-2.9019,-4.8146,0;-5.4406,-9.7699,0;2.4849,.2625,0;3.2908,-3.803,0;-6.3239,-10.9822,0;
Duplicates	CHEMBL5196645
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196645.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196645.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196645.sdf