CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196476_p0 (2539265)

Formula C₂₃H₁₇N₃O₄S

MW 431.47

InChIKey GPIUFXIILYMCOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.50728

PSA 132.2

MR 123.864

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.59137

PM7_Total_Energy_ev -4969.33989

PM7_Electronic_Energy_ev -39441.24296

PM7_Dipole_Debye 7.51907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -1.664

PM7_COSMO_Area_square_ang 424.14

PM7_COSMO_Volue_cubic_ang 488.92

PM7_Electron_Affinity_ev 1.664

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -5.5165

PM7_Electronigativity_ev 5.5165

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 3.949613530175211

OPENEYE_Name 4-[(~{Z})-[(2~{E})-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)C=C2C(=O)N(C(=Nc3ccc4c(c3)oc(=O)cc4C)S2)CCO

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2ccc(cc2)C#N)/C1=O

InChI 1/C23H17N3O4S/c1-14-10-21(28)30-19-12-17(6-7-18(14)19)25-23-26(8-9-27)22(29)20(31-23)11-15-2-4-16(13-24)5-3-15/h2-7,10-12,27H,8-9H2,1H3

InChI_3D 1S/C23H17N3O4S/c1-14-10-21(28)30-19-12-17(6-7-18(14)19)25-23-26(8-9-27)22(29)20(31-23)11-15-2-4-16(13-24)5-3-15/h2-7,10-12,27H,8-9H2,1H3/b20-11-,25-23+

AuxInfo 1/0/N:21,5,6,2,3,7,4,22,23,14,20,8,1,15,11,9,12,10,13,16,18,17,19,24,25,26,30,28,27,29,31/E:(2,3)(4,5)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;s5d6;s7d8;s8d10;;s10d14;;s16;s14;;s11w16;s15;;s22;t1;s12w19;s17s19s22;d17;d18;s13s18;s23;s16s19;s2;s3;s4;s5;s6;s7;s8;s14;s20;s21;s21;s21;s22;s22;s23;s23;s30;/rC:-2.093,5.183,0;-.9326,3.899,0;-2.6296,3.5376,0;1.9345,3.8877,0;-.7232,2.9159,0;-2.4202,2.5545,0;1.7253,2.9092,0;3.4317,2.5442,0;-1.8847,4.2049,0;2.8838,4.2021,0;-1.466,2.2386,0;2.4738,2.2375,0;3.6342,3.5306,0;4.0442,5.4988,0;3.089,5.1823,0;-.3065,.9519,0;;4.7946,4.8272,0;1.3131,.9519,0;-1.2577,1.2606,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;-2.3013,6.1611,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;5.7444,5.14,0;4.5898,3.8391,0;2.762,-2.4291,0;.5007,1.5426,0;-.5617,4.2343,0;-3.1049,3.6927,0;1.5622,4.2215,0;-.2472,2.763,0;-2.7926,2.2209,0;1.2498,2.7546,0;3.8037,2.2101,0;4.1461,5.9883,0;-1.6291,.9258,0;2.6758,6.2212,0;1.9699,6.1811,0;2.01,5.4751,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.2593,-2.3774,0;

Duplicates CHEMBL5196476_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196476_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196476_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196476_p0.sdf

Formula	C₂₃H₁₇N₃O₄S
MW	431.47
InChIKey	GPIUFXIILYMCOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.50728
PSA	132.2
MR	123.864
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.59137
PM7_Total_Energy_ev	-4969.33989
PM7_Electronic_Energy_ev	-39441.24296
PM7_Dipole_Debye	7.51907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-1.664
PM7_COSMO_Area_square_ang	424.14
PM7_COSMO_Volue_cubic_ang	488.92
PM7_Electron_Affinity_ev	1.664
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-5.5165
PM7_Electronigativity_ev	5.5165
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	3.949613530175211
OPENEYE_Name	4-[(~{Z})-[(2~{E})-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C=C2C(=O)N(C(=Nc3ccc4c(c3)oc(=O)cc4C)S2)CCO
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2ccc(cc2)C#N)/C1=O
InChI	1/C23H17N3O4S/c1-14-10-21(28)30-19-12-17(6-7-18(14)19)25-23-26(8-9-27)22(29)20(31-23)11-15-2-4-16(13-24)5-3-15/h2-7,10-12,27H,8-9H2,1H3
InChI_3D	1S/C23H17N3O4S/c1-14-10-21(28)30-19-12-17(6-7-18(14)19)25-23-26(8-9-27)22(29)20(31-23)11-15-2-4-16(13-24)5-3-15/h2-7,10-12,27H,8-9H2,1H3/b20-11-,25-23+
AuxInfo	1/0/N:21,5,6,2,3,7,4,22,23,14,20,8,1,15,11,9,12,10,13,16,18,17,19,24,25,26,30,28,27,29,31/E:(2,3)(4,5)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;s5d6;s7d8;s8d10;;s10d14;;s16;s14;;s11w16;s15;;s22;t1;s12w19;s17s19s22;d17;d18;s13s18;s23;s16s19;s2;s3;s4;s5;s6;s7;s8;s14;s20;s21;s21;s21;s22;s22;s23;s23;s30;/rC:-2.093,5.183,0;-.9326,3.899,0;-2.6296,3.5376,0;1.9345,3.8877,0;-.7232,2.9159,0;-2.4202,2.5545,0;1.7253,2.9092,0;3.4317,2.5442,0;-1.8847,4.2049,0;2.8838,4.2021,0;-1.466,2.2386,0;2.4738,2.2375,0;3.6342,3.5306,0;4.0442,5.4988,0;3.089,5.1823,0;-.3065,.9519,0;;4.7946,4.8272,0;1.3131,.9519,0;-1.2577,1.2606,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;-2.3013,6.1611,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;5.7444,5.14,0;4.5898,3.8391,0;2.762,-2.4291,0;.5007,1.5426,0;-.5617,4.2343,0;-3.1049,3.6927,0;1.5622,4.2215,0;-.2472,2.763,0;-2.7926,2.2209,0;1.2498,2.7546,0;3.8037,2.2101,0;4.1461,5.9883,0;-1.6291,.9258,0;2.6758,6.2212,0;1.9699,6.1811,0;2.01,5.4751,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.2593,-2.3774,0;
Duplicates	CHEMBL5196476_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196476_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196476_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196476_p0.sdf