CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185024_p0 (2526778)

Formula C₂₆H₂₃N₃O₄S

MW 473.55

InChIKey QYZMTWDRAMWEAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.6102

PSA 113.34

MR 140.714

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.59233

PM7_Total_Energy_ev -5419.37842

PM7_Electronic_Energy_ev -46670.67179

PM7_Dipole_Debye 10.50458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.488

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 464.54

PM7_COSMO_Volue_cubic_ang 542.82

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.488

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 3.1225701843567846

OPENEYE_Name (2~{E},5~{Z})-5-[(1-ethylindol-3-yl)methylene]-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one

SMILES c1ccc2c(c1)c(cn2CC)C=C3C(=O)N(C(=Nc4ccc5c(c4)oc(=O)cc5C)S3)CCO

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2cn(c3c2cccc3)CC)/C1=O

InChI 1/C26H23N3O4S/c1-3-28-15-17(20-6-4-5-7-21(20)28)13-23-25(32)29(10-11-30)26(34-23)27-18-8-9-19-16(2)12-24(31)33-22(19)14-18/h4-9,12-15,30H,3,10-11H2,1-2H3

InChI_3D 1S/C26H23N3O4S/c1-3-28-15-17(20-6-4-5-7-21(20)28)13-23-25(32)29(10-11-30)26(34-23)27-18-8-9-19-16(2)12-24(31)33-22(19)14-18/h4-9,12-15,30H,3,10-11H2,1-2H3/b23-13-,27-26+

AuxInfo 1/0/N:23,22,24,1,2,3,6,5,4,25,26,15,21,7,8,16,11,12,10,9,13,14,17,19,18,20,27,28,29,33,31,30,32,34/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d3;s4;d8s9;s5d7;d6s9;s7d10;;s10d15;;s17;s15;;s11w17;s16;;s23;;s25;s12w20;s8s13s24;s18s20s25;d18;d19;s14s19;s26;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s33;/rC:;0,1.0058,0;.868,-.4978,0;5.9041,1.6816,0;5.7979,.6867,0;.868,1.5138,0;7.533,.5012,0;3.2858,.5023,0;1.736,-.0012,0;6.8156,2.0931,0;2.6938,-.3125,0;6.6123,.0965,0;1.736,1.0058,0;7.6317,1.5034,0;7.8347,3.5035,0;6.9176,3.0894,0;3.9809,-1.4715,0;4.3848,-2.3864,0;8.6509,2.9137,0;5.5917,-1.3029,0;3.0028,-1.2636,0;6.1063,3.6739,0;3.3118,3.219,0;3.0028,2.268,0;6.0487,-3.0263,0;6.7167,-3.7705,0;6.506,-.8978,0;2.6938,1.3169,0;5.3808,-2.2821,0;3.8833,-3.2515,0;9.563,3.3237,0;8.55,1.9096,0;7.3847,-4.5147,0;4.7222,-.8,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.4991,1.9748,0;5.3411,.4834,0;.868,2.0138,0;7.9378,.2077,0;3.7858,.5023,0;7.885,4.001,0;2.6682,-1.6351,0;6.3985,4.0796,0;5.814,3.2682,0;5.7006,3.9662,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6945,0;3.4783,2.1135,0;2.5273,2.4225,0;5.6766,-3.3603,0;6.4208,-2.6923,0;7.0888,-3.4365,0;6.3446,-4.1045,0;7.8739,-4.4115,0;

Duplicates CHEMBL5185024_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185024_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185024_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185024_p0.sdf

Formula	C₂₆H₂₃N₃O₄S
MW	473.55
InChIKey	QYZMTWDRAMWEAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.6102
PSA	113.34
MR	140.714
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.59233
PM7_Total_Energy_ev	-5419.37842
PM7_Electronic_Energy_ev	-46670.67179
PM7_Dipole_Debye	10.50458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.488
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	464.54
PM7_COSMO_Volue_cubic_ang	542.82
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.488
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	3.1225701843567846
OPENEYE_Name	(2~{E},5~{Z})-5-[(1-ethylindol-3-yl)methylene]-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one
SMILES	c1ccc2c(c1)c(cn2CC)C=C3C(=O)N(C(=Nc4ccc5c(c4)oc(=O)cc5C)S3)CCO
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2cn(c3c2cccc3)CC)/C1=O
InChI	1/C26H23N3O4S/c1-3-28-15-17(20-6-4-5-7-21(20)28)13-23-25(32)29(10-11-30)26(34-23)27-18-8-9-19-16(2)12-24(31)33-22(19)14-18/h4-9,12-15,30H,3,10-11H2,1-2H3
InChI_3D	1S/C26H23N3O4S/c1-3-28-15-17(20-6-4-5-7-21(20)28)13-23-25(32)29(10-11-30)26(34-23)27-18-8-9-19-16(2)12-24(31)33-22(19)14-18/h4-9,12-15,30H,3,10-11H2,1-2H3/b23-13-,27-26+
AuxInfo	1/0/N:23,22,24,1,2,3,6,5,4,25,26,15,21,7,8,16,11,12,10,9,13,14,17,19,18,20,27,28,29,33,31,30,32,34/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d3;s4;d8s9;s5d7;d6s9;s7d10;;s10d15;;s17;s15;;s11w17;s16;;s23;;s25;s12w20;s8s13s24;s18s20s25;d18;d19;s14s19;s26;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s33;/rC:;0,1.0058,0;.868,-.4978,0;5.9041,1.6816,0;5.7979,.6867,0;.868,1.5138,0;7.533,.5012,0;3.2858,.5023,0;1.736,-.0012,0;6.8156,2.0931,0;2.6938,-.3125,0;6.6123,.0965,0;1.736,1.0058,0;7.6317,1.5034,0;7.8347,3.5035,0;6.9176,3.0894,0;3.9809,-1.4715,0;4.3848,-2.3864,0;8.6509,2.9137,0;5.5917,-1.3029,0;3.0028,-1.2636,0;6.1063,3.6739,0;3.3118,3.219,0;3.0028,2.268,0;6.0487,-3.0263,0;6.7167,-3.7705,0;6.506,-.8978,0;2.6938,1.3169,0;5.3808,-2.2821,0;3.8833,-3.2515,0;9.563,3.3237,0;8.55,1.9096,0;7.3847,-4.5147,0;4.7222,-.8,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.4991,1.9748,0;5.3411,.4834,0;.868,2.0138,0;7.9378,.2077,0;3.7858,.5023,0;7.885,4.001,0;2.6682,-1.6351,0;6.3985,4.0796,0;5.814,3.2682,0;5.7006,3.9662,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6945,0;3.4783,2.1135,0;2.5273,2.4225,0;5.6766,-3.3603,0;6.4208,-2.6923,0;7.0888,-3.4365,0;6.3446,-4.1045,0;7.8739,-4.4115,0;
Duplicates	CHEMBL5185024_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185024_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185024_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185024_p0.sdf