CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188843_t0 (2530851)

Formula C₂₅H₂₃N₅O₅

MW 473.49

InChIKey LFJBRPSETFWAQP-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.2054

PSA 133.1

MR 133.768

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.20977

PM7_Total_Energy_ev -5787.17319

PM7_Electronic_Energy_ev -53632.82133

PM7_Dipole_Debye 3.28322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 441.69

PM7_COSMO_Volue_cubic_ang 554.22

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 7.162

PM7_Global_Hardness_ev 3.581

PM7_Global_Softness_ev 0.27925160569673274

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -0.89525

PM7_Electrophilicity_ev 3.46694903658196

OPENEYE_Name 2-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)-~{N}-[(~{Z})-[1-[2-(4-methylanilino)-2-oxo-ethyl]-2-oxo-indolin-3-ylidene]amino]acetamide

SMILES c1ccc2c(c1)C(=NNC(=O)Cn3ccc(=O)c(c3C)O)C(=O)N2CC(=O)Nc4ccc(cc4)C

Canonical_SMILES O=C(CN1c2ccccc2/C(=N/NC(=O)Cn2ccc(=O)c(c2C)O)/C1=O)Nc1ccc(cc1)C

InChI 1/C25H23N5O5/c1-15-7-9-17(10-8-15)26-21(32)14-30-19-6-4-3-5-18(19)23(25(30)35)28-27-22(33)13-29-12-11-20(31)24(34)16(29)2/h3-12,34H,13-14H2,1-2H3,(H,26,32)(H,27,33)/f/h26-27H

InChI_3D 1S/C25H23N5O5/c1-15-7-9-17(10-8-15)26-21(32)14-30-19-6-4-3-5-18(19)23(25(30)35)28-27-22(33)13-29-12-11-20(31)24(34)16(29)2/h3-12,34H,13-14H2,1-2H3,(H,26,32)(H,27,33)/b28-23-

AuxInfo 1/1/N:22,23,1,2,3,6,4,5,7,8,13,14,25,24,10,17,12,9,11,18,20,21,15,16,19,29,30,26,28,27,31,33,34,35,32/E:(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;d13;s9;;d16;s13s16;s15;;;s10;s17;s20;s21;w15;s11s19s24;s14s17s25;s12s20;s21s26;d18;d19;d20;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s35;/rC:;0,1.0058,0;.868,-.4978,0;5.8915,5.5488,0;4.2414,6.0849,0;.868,1.5138,0;5.5809,4.5928,0;3.9308,5.1289,0;1.736,-.0012,0;5.2202,6.29,0;1.736,1.0058,0;4.599,4.378,0;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;5.5292,7.2411,0;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;4.29,3.4269,0;3.9809,-1.4715,0;9.1907,-3.4646,0;4.2858,.5024,0;2.6427,3.9622,0;3.6207,-3.1657,0;7.8559,-4.9523,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.3804,5.6535,0;3.9074,6.457,0;.868,2.0138,0;5.9166,4.2222,0;3.4414,5.0264,0;8.2415,-1.9335,0;6.7701,-1.6196,0;5.0537,7.3956,0;6.0047,7.0866,0;5.6837,7.7166,0;5.5228,-4.2042,0;6.2679,-4.8712,0;5.5619,-4.9103,0;2.5273,2.4225,0;3.4783,2.1135,0;5.164,-3.1196,0;5.372,-2.1415,0;4.6245,3.0554,0;4.3155,-1.1,0;7.5219,-5.3243,0;

Duplicates CHEMBL5188843_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t0.sdf

Formula	C₂₅H₂₃N₅O₅
MW	473.49
InChIKey	LFJBRPSETFWAQP-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.2054
PSA	133.1
MR	133.768
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.20977
PM7_Total_Energy_ev	-5787.17319
PM7_Electronic_Energy_ev	-53632.82133
PM7_Dipole_Debye	3.28322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	441.69
PM7_COSMO_Volue_cubic_ang	554.22
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	7.162
PM7_Global_Hardness_ev	3.581
PM7_Global_Softness_ev	0.27925160569673274
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-0.89525
PM7_Electrophilicity_ev	3.46694903658196
OPENEYE_Name	2-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)-~{N}-[(~{Z})-[1-[2-(4-methylanilino)-2-oxo-ethyl]-2-oxo-indolin-3-ylidene]amino]acetamide
SMILES	c1ccc2c(c1)C(=NNC(=O)Cn3ccc(=O)c(c3C)O)C(=O)N2CC(=O)Nc4ccc(cc4)C
Canonical_SMILES	O=C(CN1c2ccccc2/C(=N/NC(=O)Cn2ccc(=O)c(c2C)O)/C1=O)Nc1ccc(cc1)C
InChI	1/C25H23N5O5/c1-15-7-9-17(10-8-15)26-21(32)14-30-19-6-4-3-5-18(19)23(25(30)35)28-27-22(33)13-29-12-11-20(31)24(34)16(29)2/h3-12,34H,13-14H2,1-2H3,(H,26,32)(H,27,33)/f/h26-27H
InChI_3D	1S/C25H23N5O5/c1-15-7-9-17(10-8-15)26-21(32)14-30-19-6-4-3-5-18(19)23(25(30)35)28-27-22(33)13-29-12-11-20(31)24(34)16(29)2/h3-12,34H,13-14H2,1-2H3,(H,26,32)(H,27,33)/b28-23-
AuxInfo	1/1/N:22,23,1,2,3,6,4,5,7,8,13,14,25,24,10,17,12,9,11,18,20,21,15,16,19,29,30,26,28,27,31,33,34,35,32/E:(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;d13;s9;;d16;s13s16;s15;;;s10;s17;s20;s21;w15;s11s19s24;s14s17s25;s12s20;s21s26;d18;d19;d20;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s35;/rC:;0,1.0058,0;.868,-.4978,0;5.8915,5.5488,0;4.2414,6.0849,0;.868,1.5138,0;5.5809,4.5928,0;3.9308,5.1289,0;1.736,-.0012,0;5.2202,6.29,0;1.736,1.0058,0;4.599,4.378,0;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;5.5292,7.2411,0;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;4.29,3.4269,0;3.9809,-1.4715,0;9.1907,-3.4646,0;4.2858,.5024,0;2.6427,3.9622,0;3.6207,-3.1657,0;7.8559,-4.9523,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.3804,5.6535,0;3.9074,6.457,0;.868,2.0138,0;5.9166,4.2222,0;3.4414,5.0264,0;8.2415,-1.9335,0;6.7701,-1.6196,0;5.0537,7.3956,0;6.0047,7.0866,0;5.6837,7.7166,0;5.5228,-4.2042,0;6.2679,-4.8712,0;5.5619,-4.9103,0;2.5273,2.4225,0;3.4783,2.1135,0;5.164,-3.1196,0;5.372,-2.1415,0;4.6245,3.0554,0;4.3155,-1.1,0;7.5219,-5.3243,0;
Duplicates	CHEMBL5188843_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188843_t0.sdf