CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186982_p0 (2528866)

Formula C₂₂H₂₄N₂O₄S

MW 412.5

InChIKey KTBSBOLRDWRAKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.0587

PSA 108.41

MR 120.598

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.879

PM7_Total_Energy_ev -4756.41131

PM7_Electronic_Energy_ev -39025.31561

PM7_Dipole_Debye 8.19255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.027

PM7_COSMO_Area_square_ang 412.55

PM7_COSMO_Volue_cubic_ang 480.66

PM7_Electron_Affinity_ev 1.027

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.1658485678704857

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

SMILES c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=CC4CCCCC4)S3)CCO

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=CC2CCCCC2)/C1=O

InChI 1/C22H24N2O4S/c1-14-11-20(26)28-18-13-16(7-8-17(14)18)23-22-24(9-10-25)21(27)19(29-22)12-15-5-3-2-4-6-15/h7-8,11-13,15,25H,2-6,9-10H2,1H3

InChI_3D 1S/C22H24N2O4S/c1-14-11-20(26)28-18-13-16(7-8-17(14)18)23-22-24(9-10-25)21(27)19(29-22)12-15-5-3-2-4-6-15/h7-8,11-13,15,25H,2-6,9-10H2,1H3/b19-12-,23-22+

AuxInfo 1/0/N:20,14,15,16,17,18,2,1,21,22,7,13,3,8,19,5,4,6,9,11,10,12,23,24,28,26,25,27,29/E:(3,4)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;;s9;s7;;w9;;s14;s14;s15;s16;s13s17s18;s8;;s21;s5w12;s10s12s21;d10;d11;s6s11;s22;s9s12;s1;s2;s3;s7;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s28;/rC:1.9345,3.8877,0;1.7253,2.9092,0;3.4317,2.5442,0;2.8838,4.2021,0;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;-4.567,.0221,0;-4.0987,.9057,0;-4.0409,-.8284,0;-3.094,.9392,0;-3.0362,-.7949,0;-2.5577,.0891,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;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;1.5622,4.2215,0;1.2498,2.7546,0;3.8037,2.2101,0;4.1461,5.9883,0;-1.3618,1.7496,0;-4.9394,-.3115,0;-4.9608,.3302,0;-4.5743,1.06,0;-4.0288,1.4008,0;-3.9382,-1.3177,0;-4.5051,-1.014,0;-3.1982,1.4282,0;-2.6309,1.1276,0;-2.5616,-.952,0;-3.1076,-1.2897,0;-2.1648,-.2202,0;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 CHEMBL5186982_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186982_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186982_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186982_p0.sdf

Formula	C₂₂H₂₄N₂O₄S
MW	412.5
InChIKey	KTBSBOLRDWRAKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.0587
PSA	108.41
MR	120.598
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.879
PM7_Total_Energy_ev	-4756.41131
PM7_Electronic_Energy_ev	-39025.31561
PM7_Dipole_Debye	8.19255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.027
PM7_COSMO_Area_square_ang	412.55
PM7_COSMO_Volue_cubic_ang	480.66
PM7_Electron_Affinity_ev	1.027
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.1658485678704857
OPENEYE_Name	(2~{E},5~{Z})-5-(cyclohexylmethylene)-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=CC4CCCCC4)S3)CCO
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=CC2CCCCC2)/C1=O
InChI	1/C22H24N2O4S/c1-14-11-20(26)28-18-13-16(7-8-17(14)18)23-22-24(9-10-25)21(27)19(29-22)12-15-5-3-2-4-6-15/h7-8,11-13,15,25H,2-6,9-10H2,1H3
InChI_3D	1S/C22H24N2O4S/c1-14-11-20(26)28-18-13-16(7-8-17(14)18)23-22-24(9-10-25)21(27)19(29-22)12-15-5-3-2-4-6-15/h7-8,11-13,15,25H,2-6,9-10H2,1H3/b19-12-,23-22+
AuxInfo	1/0/N:20,14,15,16,17,18,2,1,21,22,7,13,3,8,19,5,4,6,9,11,10,12,23,24,28,26,25,27,29/E:(3,4)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;;s9;s7;;w9;;s14;s14;s15;s16;s13s17s18;s8;;s21;s5w12;s10s12s21;d10;d11;s6s11;s22;s9s12;s1;s2;s3;s7;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s28;/rC:1.9345,3.8877,0;1.7253,2.9092,0;3.4317,2.5442,0;2.8838,4.2021,0;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;-4.567,.0221,0;-4.0987,.9057,0;-4.0409,-.8284,0;-3.094,.9392,0;-3.0362,-.7949,0;-2.5577,.0891,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;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;1.5622,4.2215,0;1.2498,2.7546,0;3.8037,2.2101,0;4.1461,5.9883,0;-1.3618,1.7496,0;-4.9394,-.3115,0;-4.9608,.3302,0;-4.5743,1.06,0;-4.0288,1.4008,0;-3.9382,-1.3177,0;-4.5051,-1.014,0;-3.1982,1.4282,0;-2.6309,1.1276,0;-2.5616,-.952,0;-3.1076,-1.2897,0;-2.1648,-.2202,0;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	CHEMBL5186982_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186982_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186982_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186982_p0.sdf