CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192544_t1 (2534941)

Formula C₂₄H₂₀N₅O₅

MW 458.45

InChIKey XKBCYNODBGYESF-IHFPMXQXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 3.5448

PSA 138.28

MR 126.476

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.73456

PM7_Total_Energy_ev -5623.24415

PM7_Electronic_Energy_ev -48589.09535

PM7_Dipole_Debye 26.45671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.131

PM7_LUMO_Energy_ev 0.875

PM7_COSMO_Area_square_ang 434.88

PM7_COSMO_Volue_cubic_ang 526.33

PM7_Electron_Affinity_ev -0.875

PM7_Ionization_Energy_ev 3.131

PM7_Energy_Gap_ev 4.006

PM7_Global_Hardness_ev 2.003

PM7_Global_Softness_ev 0.49925112331502747

PM7_Chemical_Potential_ev -1.128

PM7_Electronigativity_ev 1.128

PM7_Back_Donation_Energy_ev -0.50075

PM7_Electrophilicity_ev 0.31761957064403396

OPENEYE_Name 1-[2-[(~{E})-[1-(2-anilino-2-oxo-ethyl)-2-hydroxy-indol-3-yl]azo]-2-oxo-ethyl]-2-methyl-4-oxo-pyridin-3-olate

SMILES c1ccc(cc1)NC(=O)Cn2c3ccccc3c(c2O)N=NC(=O)Cn4ccc(=O)c(c4C)[O-]

Canonical_SMILES O=C(Cn1c(O)c(c2c1cccc2)/N=N/C(=O)Cn1ccc(=O)c(c1C)O)Nc1ccccc1

InChI 1/C24H21N5O5/c1-15-23(33)19(30)11-12-28(15)13-21(32)26-27-22-17-9-5-6-10-18(17)29(24(22)34)14-20(31)25-16-7-3-2-4-8-16/h2-12,33-34H,13-14H2,1H3,(H,25,31)/p-1/fC24H20N5O5/h33h,25H/q-1

InChI_3D 1S/C24H21N5O5/c1-15-23(33)19(30)11-12-28(15)13-21(32)26-27-22-17-9-5-6-10-18(17)29(24(22)34)14-20(31)25-16-7-3-2-4-8-16/h2-12,33-34H,13-14H2,1H3,(H,25,31)/b27-26+

AuxInfo 1/1/N:22,1,4,5,2,3,8,9,6,7,13,14,24,23,17,12,10,11,18,20,21,15,16,19,28,29,25,27,26,30,32,33,34,31/E:(3,4)(7,8)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s10;;d16;s13s16;d15;;;s17;s20;s21;s15;s11s19s23;s14s17s24;s12s20;s21w25;d18;s19;d20;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:3.5729,6.8252,0;;0,1.0058,0;4.2442,6.084,0;2.5941,6.6201,0;.868,-.4978,0;.868,1.5138,0;3.9336,5.128,0;2.2835,5.6641,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;7.9064,-2.3046,0;6.9232,-2.0956,0;2.6938,-.3125,0;7.5456,-4.0017,0;6.5623,-3.7926,0;8.2126,-3.2566,0;3.2858,.5023,0;3.3118,3.219,0;4.2899,-2.4226,0;5.8954,-4.5377,0;3.0028,2.268,0;5.268,-2.6306,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.2462,-2.8385,0;2.6427,3.9622,0;3.9809,-1.4715,0;9.1907,-3.4646,0;4.2858,.5024,0;4.29,3.4269,0;3.6207,-3.1657,0;7.8559,-4.9523,0;3.7274,7.3008,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7331,6.1887,0;2.2601,6.9922,0;.8677,-.9978,0;.868,2.0138,0;4.2693,4.7574,0;1.7941,5.5616,0;8.2415,-1.9335,0;6.7701,-1.6196,0;5.5228,-4.2042,0;6.2679,-4.8712,0;5.5619,-4.9103,0;3.4783,2.1135,0;2.5273,2.4225,0;5.164,-3.1196,0;5.372,-2.1415,0;2.1536,3.8582,0;4.5358,.9354,0;

Duplicates CHEMBL5192544_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192544_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192544_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192544_t1.sdf

Formula	C₂₄H₂₀N₅O₅
MW	458.45
InChIKey	XKBCYNODBGYESF-IHFPMXQXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	3.5448
PSA	138.28
MR	126.476
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.73456
PM7_Total_Energy_ev	-5623.24415
PM7_Electronic_Energy_ev	-48589.09535
PM7_Dipole_Debye	26.45671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.131
PM7_LUMO_Energy_ev	0.875
PM7_COSMO_Area_square_ang	434.88
PM7_COSMO_Volue_cubic_ang	526.33
PM7_Electron_Affinity_ev	-0.875
PM7_Ionization_Energy_ev	3.131
PM7_Energy_Gap_ev	4.006
PM7_Global_Hardness_ev	2.003
PM7_Global_Softness_ev	0.49925112331502747
PM7_Chemical_Potential_ev	-1.128
PM7_Electronigativity_ev	1.128
PM7_Back_Donation_Energy_ev	-0.50075
PM7_Electrophilicity_ev	0.31761957064403396
OPENEYE_Name	1-[2-[(~{E})-[1-(2-anilino-2-oxo-ethyl)-2-hydroxy-indol-3-yl]azo]-2-oxo-ethyl]-2-methyl-4-oxo-pyridin-3-olate
SMILES	c1ccc(cc1)NC(=O)Cn2c3ccccc3c(c2O)N=NC(=O)Cn4ccc(=O)c(c4C)[O-]
Canonical_SMILES	O=C(Cn1c(O)c(c2c1cccc2)/N=N/C(=O)Cn1ccc(=O)c(c1C)O)Nc1ccccc1
InChI	1/C24H21N5O5/c1-15-23(33)19(30)11-12-28(15)13-21(32)26-27-22-17-9-5-6-10-18(17)29(24(22)34)14-20(31)25-16-7-3-2-4-8-16/h2-12,33-34H,13-14H2,1H3,(H,25,31)/p-1/fC24H20N5O5/h33h,25H/q-1
InChI_3D	1S/C24H21N5O5/c1-15-23(33)19(30)11-12-28(15)13-21(32)26-27-22-17-9-5-6-10-18(17)29(24(22)34)14-20(31)25-16-7-3-2-4-8-16/h2-12,33-34H,13-14H2,1H3,(H,25,31)/b27-26+
AuxInfo	1/1/N:22,1,4,5,2,3,8,9,6,7,13,14,24,23,17,12,10,11,18,20,21,15,16,19,28,29,25,27,26,30,32,33,34,31/E:(3,4)(7,8)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s10;;d16;s13s16;d15;;;s17;s20;s21;s15;s11s19s23;s14s17s24;s12s20;s21w25;d18;s19;d20;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:3.5729,6.8252,0;;0,1.0058,0;4.2442,6.084,0;2.5941,6.6201,0;.868,-.4978,0;.868,1.5138,0;3.9336,5.128,0;2.2835,5.6641,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;7.9064,-2.3046,0;6.9232,-2.0956,0;2.6938,-.3125,0;7.5456,-4.0017,0;6.5623,-3.7926,0;8.2126,-3.2566,0;3.2858,.5023,0;3.3118,3.219,0;4.2899,-2.4226,0;5.8954,-4.5377,0;3.0028,2.268,0;5.268,-2.6306,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.2462,-2.8385,0;2.6427,3.9622,0;3.9809,-1.4715,0;9.1907,-3.4646,0;4.2858,.5024,0;4.29,3.4269,0;3.6207,-3.1657,0;7.8559,-4.9523,0;3.7274,7.3008,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7331,6.1887,0;2.2601,6.9922,0;.8677,-.9978,0;.868,2.0138,0;4.2693,4.7574,0;1.7941,5.5616,0;8.2415,-1.9335,0;6.7701,-1.6196,0;5.5228,-4.2042,0;6.2679,-4.8712,0;5.5619,-4.9103,0;3.4783,2.1135,0;2.5273,2.4225,0;5.164,-3.1196,0;5.372,-2.1415,0;2.1536,3.8582,0;4.5358,.9354,0;
Duplicates	CHEMBL5192544_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192544_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192544_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192544_t1.sdf