CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197820 (2540720)

Formula C₂₂H₂₅N₅O₆

MW 455.47

InChIKey HHRBBDPBUZMUPM-PMIRNBOFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 4

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 1.23

logP 2.5594

PSA 169.57

MR 119.395

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.49228

PM7_Total_Energy_ev -5741.14494

PM7_Electronic_Energy_ev -53090.91635

PM7_Dipole_Debye 4.28787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 408.23

PM7_COSMO_Volue_cubic_ang 526.05

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.8481070919881306

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

SMILES c1cc(cc(c1)n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C)C(=O)NCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCNC(=O)c1cccc(c1)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O

InChI 1/C22H25N5O6/c1-12(2)15-10-16(18(29)11-17(15)28)20-24-25-22(32)27(20)14-6-3-5-13(9-14)21(31)23-8-4-7-19(30)26-33/h3,5-6,9-12,28-29,33H,4,7-8H2,1-2H3,(H,23,31)(H,25,32)(H,26,30)/f/h23,25-26H

InChI_3D 1S/C22H25N5O6/c1-12(2)15-10-16(18(29)11-17(15)28)20-24-25-22(32)27(20)14-6-3-5-13(9-14)21(31)23-8-4-7-19(30)26-33/h3,5-6,9-12,28-29,33H,4,7-8H2,1-2H3,(H,23,31)(H,25,32)(H,26,30)

AuxInfo 1/1/N:17,18,1,20,2,3,19,21,5,4,6,22,8,10,9,7,12,11,16,13,15,14,26,23,24,27,25,32,31,30,29,28,33/E:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4;d3s5;d6s7;s6d9;s7;;s8;;;;s16;s19;s20;s9s17s18;d13;s14s23;s10s13s14;s15s21;s16;d14;d15;d16;s11;s12;s27;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s26;s27;s31;s32;s33;/rC:-3.1824,-1.5202,0;-2.7742,-2.4331,0;-2.5905,-.7078,0;2.0213,-1.3108,0;-1.1881,-1.7294,0;1.2063,-3.1429,0;1.0269,-1.417,0;-1.7801,-2.5419,0;2.6111,-2.1247,0;-1.5903,-.8082,0;.6164,-2.3289,0;2.2066,-3.0449,0;;-1.308,.9518,0;-1.0727,-4.1425,0;-.0459,-8.6086,0;4.245,-.9444,0;4.4575,-2.9331,0;-.4501,-7.6939,0;-.8543,-6.7793,0;-1.2585,-5.8646,0;4.3512,-1.9388,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.6627,-4.9499,0;-.6359,-9.416,0;-2.2592,1.2604,0;-.0785,-4.2498,0;.9484,-8.7159,0;-.3784,-2.4308,0;2.7934,-3.8546,0;-.2317,-10.3306,0;-3.6796,-1.468,0;-3.0686,-2.8373,0;-2.7946,-.2513,0;2.2245,-.854,0;-.6911,-1.7838,0;1.001,-3.5988,0;3.7478,-.9976,0;4.7421,-.8913,0;4.1918,-.4473,0;4.9547,-2.88,0;3.9603,-2.9862,0;4.5106,-3.4303,0;.0073,-7.4918,0;-.9074,-7.896,0;-.397,-6.5771,0;-1.3116,-6.9814,0;-.8012,-5.6625,0;-1.7158,-6.0667,0;4.8484,-1.8856,0;-.5015,2.0426,0;-2.1598,-4.8963,0;-1.133,-9.3623,0;-.583,-2.887,0;2.5895,-4.3111,0;-.5267,-10.7343,0;

Duplicates CHEMBL5197820

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197820.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197820.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197820.sdf

Formula	C₂₂H₂₅N₅O₆
MW	455.47
InChIKey	HHRBBDPBUZMUPM-PMIRNBOFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	4
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	1.23
logP	2.5594
PSA	169.57
MR	119.395
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.49228
PM7_Total_Energy_ev	-5741.14494
PM7_Electronic_Energy_ev	-53090.91635
PM7_Dipole_Debye	4.28787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	408.23
PM7_COSMO_Volue_cubic_ang	526.05
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.8481070919881306
OPENEYE_Name	3-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-oxo-1~{H}-1,2,4-triazol-4-yl]-~{N}-[4-(hydroxyamino)-4-oxo-butyl]benzamide
SMILES	c1cc(cc(c1)n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C)C(=O)NCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCNC(=O)c1cccc(c1)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O
InChI	1/C22H25N5O6/c1-12(2)15-10-16(18(29)11-17(15)28)20-24-25-22(32)27(20)14-6-3-5-13(9-14)21(31)23-8-4-7-19(30)26-33/h3,5-6,9-12,28-29,33H,4,7-8H2,1-2H3,(H,23,31)(H,25,32)(H,26,30)/f/h23,25-26H
InChI_3D	1S/C22H25N5O6/c1-12(2)15-10-16(18(29)11-17(15)28)20-24-25-22(32)27(20)14-6-3-5-13(9-14)21(31)23-8-4-7-19(30)26-33/h3,5-6,9-12,28-29,33H,4,7-8H2,1-2H3,(H,23,31)(H,25,32)(H,26,30)
AuxInfo	1/1/N:17,18,1,20,2,3,19,21,5,4,6,22,8,10,9,7,12,11,16,13,15,14,26,23,24,27,25,32,31,30,29,28,33/E:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4;d3s5;d6s7;s6d9;s7;;s8;;;;s16;s19;s20;s9s17s18;d13;s14s23;s10s13s14;s15s21;s16;d14;d15;d16;s11;s12;s27;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s26;s27;s31;s32;s33;/rC:-3.1824,-1.5202,0;-2.7742,-2.4331,0;-2.5905,-.7078,0;2.0213,-1.3108,0;-1.1881,-1.7294,0;1.2063,-3.1429,0;1.0269,-1.417,0;-1.7801,-2.5419,0;2.6111,-2.1247,0;-1.5903,-.8082,0;.6164,-2.3289,0;2.2066,-3.0449,0;;-1.308,.9518,0;-1.0727,-4.1425,0;-.0459,-8.6086,0;4.245,-.9444,0;4.4575,-2.9331,0;-.4501,-7.6939,0;-.8543,-6.7793,0;-1.2585,-5.8646,0;4.3512,-1.9388,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.6627,-4.9499,0;-.6359,-9.416,0;-2.2592,1.2604,0;-.0785,-4.2498,0;.9484,-8.7159,0;-.3784,-2.4308,0;2.7934,-3.8546,0;-.2317,-10.3306,0;-3.6796,-1.468,0;-3.0686,-2.8373,0;-2.7946,-.2513,0;2.2245,-.854,0;-.6911,-1.7838,0;1.001,-3.5988,0;3.7478,-.9976,0;4.7421,-.8913,0;4.1918,-.4473,0;4.9547,-2.88,0;3.9603,-2.9862,0;4.5106,-3.4303,0;.0073,-7.4918,0;-.9074,-7.896,0;-.397,-6.5771,0;-1.3116,-6.9814,0;-.8012,-5.6625,0;-1.7158,-6.0667,0;4.8484,-1.8856,0;-.5015,2.0426,0;-2.1598,-4.8963,0;-1.133,-9.3623,0;-.583,-2.887,0;2.5895,-4.3111,0;-.5267,-10.7343,0;
Duplicates	CHEMBL5197820
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197820.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197820.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197820.sdf