CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188221_p7 (2530178)

Formula C₂₄H₂₇N₄O₄

MW 435.5

InChIKey HRJSWRNLERYTTM-FHAXAHNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.13758

PSA 108.96

MR 122.548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.74137

PM7_Total_Energy_ev -5228.24433

PM7_Electronic_Energy_ev -45574.44922

PM7_Dipole_Debye 18.21861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.919

PM7_LUMO_Energy_ev -5.884

PM7_COSMO_Area_square_ang 453.39

PM7_COSMO_Volue_cubic_ang 533.17

PM7_Electron_Affinity_ev 5.884

PM7_Ionization_Energy_ev 10.919

PM7_Energy_Gap_ev 5.035

PM7_Global_Hardness_ev 2.5175

PM7_Global_Softness_ev 0.3972194637537239

PM7_Chemical_Potential_ev -8.4015

PM7_Electronigativity_ev 8.4015

PM7_Back_Donation_Energy_ev -0.629375

PM7_Electrophilicity_ev 14.018908093346575

OPENEYE_Name 6-[5-[(2-cyanoquinolin-1-ium-4-yl)-methyl-amino]-2-methoxy-phenoxy]hexanehydroxamic acid

SMILES C(#N)c1cc(c2ccccc2[nH+]1)N(c3ccc(c(c3)OCCCCCC(=O)NO)OC)C

Canonical_SMILES ONC(=O)CCCCCOc1cc(ccc1OC)N(c1cc(C#N)[nH+]c2c1cccc2)C

InChI 1/C24H26N4O4/c1-28(21-14-17(16-25)26-20-9-6-5-8-19(20)21)18-11-12-22(31-2)23(15-18)32-13-7-3-4-10-24(29)27-30/h5-6,8-9,11-12,14-15,30H,3-4,7,10,13H2,1-2H3,(H,27,29)/p+1/fC24H27N4O4/h26-27H/q+1

InChI_3D 1S/C24H26N4O4/c1-28(21-14-17(16-25)26-20-9-6-5-8-19(20)21)18-11-12-22(31-2)23(15-18)32-13-7-3-4-10-24(29)27-30/h5-6,8-9,11-12,14-15,30H,3-4,7,10,13H2,1-2H3,(H,27,29)/p+1

AuxInfo 1/1/N:18,19,22,21,2,3,23,4,5,20,6,7,24,8,9,1,10,13,11,12,14,15,16,17,25,26,27,28,29,30,31,32/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1s8;d4;d5s11;s6d9;d8s11;s7;s9d15;;;;s17;s20;s21;s22;s23;t1;d10s12;s17;s13s14s18;d17;s27;s15s19;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s30;s26;/rC:4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4532,-3.7601,0;4.3143,-4.2687,0;3.4805,-.0073,0;4.3314,-2.2636,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.1883,-3.7722,0;5.2013,-2.7672,0;11.2458,-5.3097,0;1.7253,-2.7504,0;6.0393,-5.2808,0;10.3833,-4.8036,0;9.5208,-4.2976,0;8.6583,-3.7915,0;7.7958,-3.2854,0;6.9333,-2.7793,0;5.2222,1.9921,0;2.6125,1.5125,0;11.2388,-6.3097,0;2.5941,-2.2553,0;12.1153,-4.8158,0;12.1012,-6.8158,0;6.0493,-4.2808,0;6.0708,-2.2733,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.0185,-4.0071,0;4.3101,-4.7687,0;3.9121,-.2597,0;4.3334,-1.7636,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;5.5394,-5.2758,0;6.5393,-5.2858,0;6.0344,-5.7808,0;10.6363,-4.3724,0;10.1303,-5.2349,0;9.7738,-3.8663,0;9.2678,-4.7288,0;8.9113,-3.3602,0;8.4053,-4.2227,0;8.0489,-2.8542,0;7.5428,-3.7167,0;7.1864,-2.3481,0;6.6803,-3.2106,0;10.804,-6.5566,0;12.0977,-7.3157,0;2.614,2.0125,0;

Duplicates CHEMBL5188221_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188221_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188221_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188221_p7.sdf

Formula	C₂₄H₂₇N₄O₄
MW	435.5
InChIKey	HRJSWRNLERYTTM-FHAXAHNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.13758
PSA	108.96
MR	122.548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.74137
PM7_Total_Energy_ev	-5228.24433
PM7_Electronic_Energy_ev	-45574.44922
PM7_Dipole_Debye	18.21861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.919
PM7_LUMO_Energy_ev	-5.884
PM7_COSMO_Area_square_ang	453.39
PM7_COSMO_Volue_cubic_ang	533.17
PM7_Electron_Affinity_ev	5.884
PM7_Ionization_Energy_ev	10.919
PM7_Energy_Gap_ev	5.035
PM7_Global_Hardness_ev	2.5175
PM7_Global_Softness_ev	0.3972194637537239
PM7_Chemical_Potential_ev	-8.4015
PM7_Electronigativity_ev	8.4015
PM7_Back_Donation_Energy_ev	-0.629375
PM7_Electrophilicity_ev	14.018908093346575
OPENEYE_Name	6-[5-[(2-cyanoquinolin-1-ium-4-yl)-methyl-amino]-2-methoxy-phenoxy]hexanehydroxamic acid
SMILES	C(#N)c1cc(c2ccccc2[nH+]1)N(c3ccc(c(c3)OCCCCCC(=O)NO)OC)C
Canonical_SMILES	ONC(=O)CCCCCOc1cc(ccc1OC)N(c1cc(C#N)[nH+]c2c1cccc2)C
InChI	1/C24H26N4O4/c1-28(21-14-17(16-25)26-20-9-6-5-8-19(20)21)18-11-12-22(31-2)23(15-18)32-13-7-3-4-10-24(29)27-30/h5-6,8-9,11-12,14-15,30H,3-4,7,10,13H2,1-2H3,(H,27,29)/p+1/fC24H27N4O4/h26-27H/q+1
InChI_3D	1S/C24H26N4O4/c1-28(21-14-17(16-25)26-20-9-6-5-8-19(20)21)18-11-12-22(31-2)23(15-18)32-13-7-3-4-10-24(29)27-30/h5-6,8-9,11-12,14-15,30H,3-4,7,10,13H2,1-2H3,(H,27,29)/p+1
AuxInfo	1/1/N:18,19,22,21,2,3,23,4,5,20,6,7,24,8,9,1,10,13,11,12,14,15,16,17,25,26,27,28,29,30,31,32/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1s8;d4;d5s11;s6d9;d8s11;s7;s9d15;;;;s17;s20;s21;s22;s23;t1;d10s12;s17;s13s14s18;d17;s27;s15s19;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s30;s26;/rC:4.3535,1.4968,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4532,-3.7601,0;4.3143,-4.2687,0;3.4805,-.0073,0;4.3314,-2.2636,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.1883,-3.7722,0;5.2013,-2.7672,0;11.2458,-5.3097,0;1.7253,-2.7504,0;6.0393,-5.2808,0;10.3833,-4.8036,0;9.5208,-4.2976,0;8.6583,-3.7915,0;7.7958,-3.2854,0;6.9333,-2.7793,0;5.2222,1.9921,0;2.6125,1.5125,0;11.2388,-6.3097,0;2.5941,-2.2553,0;12.1153,-4.8158,0;12.1012,-6.8158,0;6.0493,-4.2808,0;6.0708,-2.2733,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.0185,-4.0071,0;4.3101,-4.7687,0;3.9121,-.2597,0;4.3334,-1.7636,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;5.5394,-5.2758,0;6.5393,-5.2858,0;6.0344,-5.7808,0;10.6363,-4.3724,0;10.1303,-5.2349,0;9.7738,-3.8663,0;9.2678,-4.7288,0;8.9113,-3.3602,0;8.4053,-4.2227,0;8.0489,-2.8542,0;7.5428,-3.7167,0;7.1864,-2.3481,0;6.6803,-3.2106,0;10.804,-6.5566,0;12.0977,-7.3157,0;2.614,2.0125,0;
Duplicates	CHEMBL5188221_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188221_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188221_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188221_p7.sdf