CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185914 (2527733)

Formula C₁₈H₁₂N₂O₃S

MW 336.36

InChIKey QRHCDZTXJWPXOH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

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 0

XLogP3 0

XLogP 3.77

logP 3.78998

PSA 104.49

MR 94.8237

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.36833

PM7_Total_Energy_ev -3806.66901

PM7_Electronic_Energy_ev -25509.0061

PM7_Dipole_Debye 7.59645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 348.82

PM7_COSMO_Volue_cubic_ang 381.03

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 3.38121593902898

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

SMILES C(#N)c1ccccc1COc2ccc(cc2)C=C3C(=O)NC(=O)S3

Canonical_SMILES N#Cc1ccccc1COc1ccc(cc1)/C=C/1SC(=O)NC1=O

InChI 1/C18H12N2O3S/c19-10-13-3-1-2-4-14(13)11-23-15-7-5-12(6-8-15)9-16-17(21)20-18(22)24-16/h1-9H,11H2,(H,20,21,22)/f/h20H

InChI_3D 1S/C18H12N2O3S/c19-10-13-3-1-2-4-14(13)11-23-15-7-5-12(6-8-15)9-16-17(21)20-18(22)24-16/h1-9H,11H2,(H,20,21,22)/b16-9-

AuxInfo 1/1/N:2,3,4,7,5,6,8,9,17,1,18,11,10,12,13,14,15,16,19,20,21,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;d2;s2;;;s3;d5;s6;s1d4;s5d6;d7s10;s8d9;;s14;;s11w14;s12;t1;s15s16;d15;d16;s13s18;s14s16;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s20;/rC:-4.5406,4.1532,0;-5.9076,6.4208,0;-5.1666,7.0924,0;-5.7021,5.4421,0;-2.4181,2.5445,0;-.7211,2.9059,0;-4.2105,6.7821,0;-2.6274,3.5277,0;-.9305,3.8891,0;-4.746,5.1319,0;-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;-4.3352,3.1745,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.093,5.183,0;.5007,1.5426,0;-6.3832,6.5751,0;-5.2715,7.5813,0;-6.0741,5.1079,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.8401,7.1179,0;-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 CHEMBL5185914

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185914.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185914.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185914.sdf

Formula	C₁₈H₁₂N₂O₃S
MW	336.36
InChIKey	QRHCDZTXJWPXOH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
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	0
XLogP3	0
XLogP	3.77
logP	3.78998
PSA	104.49
MR	94.8237
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.36833
PM7_Total_Energy_ev	-3806.66901
PM7_Electronic_Energy_ev	-25509.0061
PM7_Dipole_Debye	7.59645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	348.82
PM7_COSMO_Volue_cubic_ang	381.03
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	3.38121593902898
OPENEYE_Name	2-[[4-[(~{Z})-(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILES	C(#N)c1ccccc1COc2ccc(cc2)C=C3C(=O)NC(=O)S3
Canonical_SMILES	N#Cc1ccccc1COc1ccc(cc1)/C=C/1SC(=O)NC1=O
InChI	1/C18H12N2O3S/c19-10-13-3-1-2-4-14(13)11-23-15-7-5-12(6-8-15)9-16-17(21)20-18(22)24-16/h1-9H,11H2,(H,20,21,22)/f/h20H
InChI_3D	1S/C18H12N2O3S/c19-10-13-3-1-2-4-14(13)11-23-15-7-5-12(6-8-15)9-16-17(21)20-18(22)24-16/h1-9H,11H2,(H,20,21,22)/b16-9-
AuxInfo	1/1/N:2,3,4,7,5,6,8,9,17,1,18,11,10,12,13,14,15,16,19,20,21,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;d2;s2;;;s3;d5;s6;s1d4;s5d6;d7s10;s8d9;;s14;;s11w14;s12;t1;s15s16;d15;d16;s13s18;s14s16;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s20;/rC:-4.5406,4.1532,0;-5.9076,6.4208,0;-5.1666,7.0924,0;-5.7021,5.4421,0;-2.4181,2.5445,0;-.7211,2.9059,0;-4.2105,6.7821,0;-2.6274,3.5277,0;-.9305,3.8891,0;-4.746,5.1319,0;-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;-4.3352,3.1745,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.093,5.183,0;.5007,1.5426,0;-6.3832,6.5751,0;-5.2715,7.5813,0;-6.0741,5.1079,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.8401,7.1179,0;-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	CHEMBL5185914
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185914.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185914.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185914.sdf