CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185460_p0_t0 (2527252)

Formula C₂₄H₁₉N₃O₄S

MW 445.49

InChIKey BCVDARLQBSJQEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.1169

PSA 124.2

MR 131.006

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.12611

PM7_Total_Energy_ev -5119.5652

PM7_Electronic_Energy_ev -41990.12797

PM7_Dipole_Debye 9.62668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 429.39

PM7_COSMO_Volue_cubic_ang 498.63

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 3.2773527665317137

OPENEYE_Name (2~{E},5~{Z})-3-(2-hydroxyethyl)-5-(1~{H}-indol-3-ylmethylene)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one

SMILES c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=Nc4ccc5c(c4)oc(=O)cc5C)S3)CCO

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2c[nH]c3c2cccc3)/C1=O

InChI 1/C24H19N3O4S/c1-14-10-22(29)31-20-12-16(6-7-17(14)20)26-24-27(8-9-28)23(30)21(32-24)11-15-13-25-19-5-3-2-4-18(15)19/h2-7,10-13,25,28H,8-9H2,1H3

InChI_3D 1S/C24H19N3O4S/c1-14-10-22(29)31-20-12-16(6-7-17(14)20)26-24-27(8-9-28)23(30)21(32-24)11-15-13-25-19-5-3-2-4-18(15)19/h2-7,10-13,25,28H,8-9H2,1H3/b21-11-,26-24+

AuxInfo 1/0/N:22,1,2,3,6,5,4,23,24,15,21,7,8,16,11,12,10,9,13,14,17,19,18,20,26,25,27,31,29,28,30,32/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d3;s4;d8s9;s5d7;d6s9;s7d10;;s10d15;;s17;s15;;s11w17;s16;;s23;s12w20;s8s13;s18s20s23;d18;d19;s14s19;s24;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s21;s22;s22;s22;s23;s23;s24;s24;s26;s31;/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;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;5.6766,-3.3603,0;6.4208,-2.6923,0;7.0888,-3.4365,0;6.3446,-4.1045,0;2.8483,1.7924,0;7.8739,-4.4115,0;

Duplicates CHEMBL5185460_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185460_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185460_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185460_p0_t0.sdf

Formula	C₂₄H₁₉N₃O₄S
MW	445.49
InChIKey	BCVDARLQBSJQEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.1169
PSA	124.2
MR	131.006
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.12611
PM7_Total_Energy_ev	-5119.5652
PM7_Electronic_Energy_ev	-41990.12797
PM7_Dipole_Debye	9.62668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	429.39
PM7_COSMO_Volue_cubic_ang	498.63
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	3.2773527665317137
OPENEYE_Name	(2~{E},5~{Z})-3-(2-hydroxyethyl)-5-(1~{H}-indol-3-ylmethylene)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one
SMILES	c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=Nc4ccc5c(c4)oc(=O)cc5C)S3)CCO
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2c[nH]c3c2cccc3)/C1=O
InChI	1/C24H19N3O4S/c1-14-10-22(29)31-20-12-16(6-7-17(14)20)26-24-27(8-9-28)23(30)21(32-24)11-15-13-25-19-5-3-2-4-18(15)19/h2-7,10-13,25,28H,8-9H2,1H3
InChI_3D	1S/C24H19N3O4S/c1-14-10-22(29)31-20-12-16(6-7-17(14)20)26-24-27(8-9-28)23(30)21(32-24)11-15-13-25-19-5-3-2-4-18(15)19/h2-7,10-13,25,28H,8-9H2,1H3/b21-11-,26-24+
AuxInfo	1/0/N:22,1,2,3,6,5,4,23,24,15,21,7,8,16,11,12,10,9,13,14,17,19,18,20,26,25,27,31,29,28,30,32/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d3;s4;d8s9;s5d7;d6s9;s7d10;;s10d15;;s17;s15;;s11w17;s16;;s23;s12w20;s8s13;s18s20s23;d18;d19;s14s19;s24;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s21;s22;s22;s22;s23;s23;s24;s24;s26;s31;/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;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;5.6766,-3.3603,0;6.4208,-2.6923,0;7.0888,-3.4365,0;6.3446,-4.1045,0;2.8483,1.7924,0;7.8739,-4.4115,0;
Duplicates	CHEMBL5185460_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185460_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185460_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185460_p0_t0.sdf