CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185773 (2527574)

Formula C₂₄H₁₆N₂O₃S

MW 412.46

InChIKey SOVQCYARIPRMQX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 5.45698

PSA 104.49

MR 120.26

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.31239

PM7_Total_Energy_ev -4597.48456

PM7_Electronic_Energy_ev -33950.35013

PM7_Dipole_Debye 5.67751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 427.35

PM7_COSMO_Volue_cubic_ang 473.81

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 3.4095128782195547

OPENEYE_Name 2-[4-[[4-[(~{Z})-(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]benzonitrile

SMILES C(#N)c1ccccc1c2ccc(cc2)COc3ccc(cc3)C=C4C(=O)NC(=O)S4

Canonical_SMILES N#Cc1ccccc1c1ccc(cc1)COc1ccc(cc1)/C=C/1SC(=O)NC1=O

InChI 1/C24H16N2O3S/c25-14-19-3-1-2-4-21(19)18-9-5-17(6-10-18)15-29-20-11-7-16(8-12-20)13-22-23(27)26-24(28)30-22/h1-13H,15H2,(H,26,27,28)/f/h26H

InChI_3D 1S/C24H16N2O3S/c25-14-19-3-1-2-4-21(19)18-9-5-17(6-10-18)15-29-20-11-7-16(8-12-20)13-22-23(27)26-24(28)30-22/h1-13H,15H2,(H,26,27,28)/b22-13-

AuxInfo 1/1/N:2,3,4,5,10,11,8,9,6,7,12,13,23,1,24,17,18,15,14,19,16,20,21,22,25,26,27,28,29,30/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;;d6;s7;d8;s9;s1d4;s6d7;d5s14s15;s8d9;s10d11;s12d13;;s20;;s17w20;s18;t1;s21s22;d21;d22;s19s24;s20s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s24;s26;/rC:-7.404,5.0823,0;-8.771,7.35,0;-8.03,8.0216,0;-8.5656,6.3713,0;-7.0739,7.7113,0;-5.1666,7.0924,0;-5.7021,5.4421,0;-2.4181,2.5445,0;-.7211,2.9059,0;-4.2105,6.7821,0;-4.746,5.1319,0;-2.6274,3.5277,0;-.9305,3.8891,0;-7.6094,6.061,0;-5.9076,6.4208,0;-6.8588,6.7295,0;-1.466,2.2386,0;-3.9953,5.8003,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.0442,5.4916,0;-7.1986,4.1037,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.093,5.183,0;.5007,1.5426,0;-9.2466,7.5043,0;-8.1349,8.5104,0;-8.9375,6.0371,0;-6.7035,8.0471,0;-5.2715,7.5813,0;-6.0741,5.1079,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.8401,7.1179,0;-4.6433,4.6425,0;-3.1035,3.6806,0;-.5581,4.2227,0;-1.6291,.9258,0;-2.8898,5.9672,0;-3.1985,5.0161,0;1.2948,-.4048,0;

Duplicates CHEMBL5185773

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185773.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185773.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185773.sdf

Formula	C₂₄H₁₆N₂O₃S
MW	412.46
InChIKey	SOVQCYARIPRMQX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	5.45698
PSA	104.49
MR	120.26
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.31239
PM7_Total_Energy_ev	-4597.48456
PM7_Electronic_Energy_ev	-33950.35013
PM7_Dipole_Debye	5.67751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	427.35
PM7_COSMO_Volue_cubic_ang	473.81
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	3.4095128782195547
OPENEYE_Name	2-[4-[[4-[(~{Z})-(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]benzonitrile
SMILES	C(#N)c1ccccc1c2ccc(cc2)COc3ccc(cc3)C=C4C(=O)NC(=O)S4
Canonical_SMILES	N#Cc1ccccc1c1ccc(cc1)COc1ccc(cc1)/C=C/1SC(=O)NC1=O
InChI	1/C24H16N2O3S/c25-14-19-3-1-2-4-21(19)18-9-5-17(6-10-18)15-29-20-11-7-16(8-12-20)13-22-23(27)26-24(28)30-22/h1-13H,15H2,(H,26,27,28)/f/h26H
InChI_3D	1S/C24H16N2O3S/c25-14-19-3-1-2-4-21(19)18-9-5-17(6-10-18)15-29-20-11-7-16(8-12-20)13-22-23(27)26-24(28)30-22/h1-13H,15H2,(H,26,27,28)/b22-13-
AuxInfo	1/1/N:2,3,4,5,10,11,8,9,6,7,12,13,23,1,24,17,18,15,14,19,16,20,21,22,25,26,27,28,29,30/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;;d6;s7;d8;s9;s1d4;s6d7;d5s14s15;s8d9;s10d11;s12d13;;s20;;s17w20;s18;t1;s21s22;d21;d22;s19s24;s20s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s24;s26;/rC:-7.404,5.0823,0;-8.771,7.35,0;-8.03,8.0216,0;-8.5656,6.3713,0;-7.0739,7.7113,0;-5.1666,7.0924,0;-5.7021,5.4421,0;-2.4181,2.5445,0;-.7211,2.9059,0;-4.2105,6.7821,0;-4.746,5.1319,0;-2.6274,3.5277,0;-.9305,3.8891,0;-7.6094,6.061,0;-5.9076,6.4208,0;-6.8588,6.7295,0;-1.466,2.2386,0;-3.9953,5.8003,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.0442,5.4916,0;-7.1986,4.1037,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.093,5.183,0;.5007,1.5426,0;-9.2466,7.5043,0;-8.1349,8.5104,0;-8.9375,6.0371,0;-6.7035,8.0471,0;-5.2715,7.5813,0;-6.0741,5.1079,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.8401,7.1179,0;-4.6433,4.6425,0;-3.1035,3.6806,0;-.5581,4.2227,0;-1.6291,.9258,0;-2.8898,5.9672,0;-3.1985,5.0161,0;1.2948,-.4048,0;
Duplicates	CHEMBL5185773
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185773.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185773.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185773.sdf