CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191630 (2533970)

Formula C₂₃H₂₇N₅O₆

MW 469.5

InChIKey UHVIFOQBGSVOBL-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 -164.23325

PM7_Total_Energy_ev -5891.13149

PM7_Electronic_Energy_ev -55900.05326

PM7_Dipole_Debye 6.71725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 423.14

PM7_COSMO_Volue_cubic_ang 554.03

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.7127989331267135

OPENEYE_Name 3-[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(cc(c1)n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C)C(=O)NCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCNC(=O)c1cccc(c1)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)15-7-5-6-14(10-15)22(32)24-9-4-3-8-20(31)27-34/h5-7,10-13,29-30,34H,3-4,8-9H2,1-2H3,(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)15-7-5-6-14(10-15)22(32)24-9-4-3-8-20(31)27-34/h5-7,10-13,29-30,34H,3-4,8-9H2,1-2H3,(H,24,32)(H,26,33)(H,27,31)

AuxInfo 1/1/N:17,18,20,21,1,2,3,19,22,5,4,6,23,8,10,9,7,12,11,16,13,15,14,27,24,25,28,26,33,32,31,30,29,34/E:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4;d3s5;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:-3.1824,-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;.3583,-9.5232,0;4.245,-.9444,0;4.4575,-2.9331,0;-.0459,-8.6086,0;-.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;-.2317,-10.3306,0;-2.2592,1.2604,0;-.0785,-4.2498,0;1.3526,-9.6305,0;-.3784,-2.4308,0;2.7934,-3.8546,0;.1725,-11.2453,0;-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;.4115,-8.4065,0;-.5032,-8.8107,0;.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;-.7288,-10.277,0;-.583,-2.887,0;2.5895,-4.3111,0;-.1225,-11.649,0;

Duplicates CHEMBL5191630

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191630.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191630.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191630.sdf

Formula	C₂₃H₂₇N₅O₆
MW	469.5
InChIKey	UHVIFOQBGSVOBL-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	-164.23325
PM7_Total_Energy_ev	-5891.13149
PM7_Electronic_Energy_ev	-55900.05326
PM7_Dipole_Debye	6.71725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	423.14
PM7_COSMO_Volue_cubic_ang	554.03
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.7127989331267135
OPENEYE_Name	3-[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(cc(c1)n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C)C(=O)NCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCNC(=O)c1cccc(c1)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)15-7-5-6-14(10-15)22(32)24-9-4-3-8-20(31)27-34/h5-7,10-13,29-30,34H,3-4,8-9H2,1-2H3,(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)15-7-5-6-14(10-15)22(32)24-9-4-3-8-20(31)27-34/h5-7,10-13,29-30,34H,3-4,8-9H2,1-2H3,(H,24,32)(H,26,33)(H,27,31)
AuxInfo	1/1/N:17,18,20,21,1,2,3,19,22,5,4,6,23,8,10,9,7,12,11,16,13,15,14,27,24,25,28,26,33,32,31,30,29,34/E:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4;d3s5;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:-3.1824,-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;.3583,-9.5232,0;4.245,-.9444,0;4.4575,-2.9331,0;-.0459,-8.6086,0;-.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;-.2317,-10.3306,0;-2.2592,1.2604,0;-.0785,-4.2498,0;1.3526,-9.6305,0;-.3784,-2.4308,0;2.7934,-3.8546,0;.1725,-11.2453,0;-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;.4115,-8.4065,0;-.5032,-8.8107,0;.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;-.7288,-10.277,0;-.583,-2.887,0;2.5895,-4.3111,0;-.1225,-11.649,0;
Duplicates	CHEMBL5191630
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191630.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191630.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191630.sdf