CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189459_t0 (2531533)

Formula C₂₄H₂₀ClN₅O₅

MW 493.91

InChIKey XKPCVYOOTQZXBY-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

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 2.41

logP 2.5504

PSA 133.1

MR 133.812

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.27626

PM7_Total_Energy_ev -5890.55229

PM7_Electronic_Energy_ev -53766.10393

PM7_Dipole_Debye 1.62865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 439.09

PM7_COSMO_Volue_cubic_ang 549.06

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 3.431529348875707

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

SMILES c1ccc2c(c1)C(=NNC(=O)Cn3ccc(=O)c(c3C)O)C(=O)N2CC(=O)Nc4ccccc4Cl

Canonical_SMILES O=C(Cn1ccc(=O)c(c1C)O)N/N=C1/c2ccccc2N(C1=O)CC(=O)Nc1ccccc1Cl

InChI 1/C24H20ClN5O5/c1-14-23(34)19(31)10-11-29(14)12-21(33)27-28-22-15-6-2-5-9-18(15)30(24(22)35)13-20(32)26-17-8-4-3-7-16(17)25/h2-11,34H,12-13H2,1H3,(H,26,32)(H,27,33)/f/h26-27H

InChI_3D 1S/C24H20ClN5O5/c1-14-23(34)19(31)10-11-29(14)12-21(33)27-28-22-15-6-2-5-9-18(15)30(24(22)35)13-20(32)26-17-8-4-3-7-16(17)25/h2-11,34H,12-13H2,1H3,(H,26,32)(H,27,33)/b28-22-

AuxInfo 1/1/N:22,1,4,3,2,5,8,7,6,13,14,24,23,17,9,12,11,10,18,20,21,15,16,19,35,28,29,25,27,26,30,32,33,34,31/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;d16;s13s16;s15;;;s17;s20;s21;w15;s10s19s23;s14s17s24;s11s20;s21s25;d18;d19;d20;d21;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s22;s22;s22;s23;s23;s24;s24;s28;s29;s34;/rC:;0,1.0058,0;2.5858,6.6093,0;3.5628,6.823,0;.868,-.4978,0;.868,1.5138,0;2.2769,5.6582,0;4.2376,6.078,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.9355,5.1193,0;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;4.6068,4.3781,0;-.4327,-.2506,0;-.4337,1.2545,0;2.2502,6.9799,0;3.7152,7.2992,0;.8677,-.9978,0;.868,2.0138,0;1.7879,5.5535,0;4.726,6.1848,0;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;4.3155,-1.1,0;7.5219,-5.3243,0;

Duplicates CHEMBL5189459_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t0.sdf

Formula	C₂₄H₂₀ClN₅O₅
MW	493.91
InChIKey	XKPCVYOOTQZXBY-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
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	2.41
logP	2.5504
PSA	133.1
MR	133.812
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.27626
PM7_Total_Energy_ev	-5890.55229
PM7_Electronic_Energy_ev	-53766.10393
PM7_Dipole_Debye	1.62865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	439.09
PM7_COSMO_Volue_cubic_ang	549.06
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	3.431529348875707
OPENEYE_Name	~{N}-[(~{Z})-[1-[2-(2-chloroanilino)-2-oxo-ethyl]-2-oxo-indolin-3-ylidene]amino]-2-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)acetamide
SMILES	c1ccc2c(c1)C(=NNC(=O)Cn3ccc(=O)c(c3C)O)C(=O)N2CC(=O)Nc4ccccc4Cl
Canonical_SMILES	O=C(Cn1ccc(=O)c(c1C)O)N/N=C1/c2ccccc2N(C1=O)CC(=O)Nc1ccccc1Cl
InChI	1/C24H20ClN5O5/c1-14-23(34)19(31)10-11-29(14)12-21(33)27-28-22-15-6-2-5-9-18(15)30(24(22)35)13-20(32)26-17-8-4-3-7-16(17)25/h2-11,34H,12-13H2,1H3,(H,26,32)(H,27,33)/f/h26-27H
InChI_3D	1S/C24H20ClN5O5/c1-14-23(34)19(31)10-11-29(14)12-21(33)27-28-22-15-6-2-5-9-18(15)30(24(22)35)13-20(32)26-17-8-4-3-7-16(17)25/h2-11,34H,12-13H2,1H3,(H,26,32)(H,27,33)/b28-22-
AuxInfo	1/1/N:22,1,4,3,2,5,8,7,6,13,14,24,23,17,9,12,11,10,18,20,21,15,16,19,35,28,29,25,27,26,30,32,33,34,31/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;d16;s13s16;s15;;;s17;s20;s21;w15;s10s19s23;s14s17s24;s11s20;s21s25;d18;d19;d20;d21;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s22;s22;s22;s23;s23;s24;s24;s28;s29;s34;/rC:;0,1.0058,0;2.5858,6.6093,0;3.5628,6.823,0;.868,-.4978,0;.868,1.5138,0;2.2769,5.6582,0;4.2376,6.078,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.9355,5.1193,0;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;4.6068,4.3781,0;-.4327,-.2506,0;-.4337,1.2545,0;2.2502,6.9799,0;3.7152,7.2992,0;.8677,-.9978,0;.868,2.0138,0;1.7879,5.5535,0;4.726,6.1848,0;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;4.3155,-1.1,0;7.5219,-5.3243,0;
Duplicates	CHEMBL5189459_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189459_t0.sdf