CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100237_t0 (258)

Formula C₁₆H₁₅ClN₂O₂S

MW 334.82

InChIKey DJSIDTVOVQBTCC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.19

logP 4.786

PSA 85.89

MR 93.992

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.70391

PM7_Total_Energy_ev -3571.0889

PM7_Electronic_Energy_ev -25057.40441

PM7_Dipole_Debye 2.08941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 346.72

PM7_COSMO_Volue_cubic_ang 392.72

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.9887208790546245

OPENEYE_Name (3~{E})-~{N}-[3-[(~{E})-allyloxyiminomethyl]-4-chloro-phenyl]-2-methyl-furan-3-carboximidothioic acid

SMILES c1cc(c(cc1N=C(c2ccoc2C)S)C=NOCC=C)Cl

Canonical_SMILES C=CCO/N=C/c1cc(ccc1Cl)/N=C(c1ccoc1C)/S

InChI 1/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)/f/h22H

InChI_3D 1S/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)/b18-10+

AuxInfo 1/1/N:11,15,13,1,2,3,16,5,4,12,10,7,8,6,9,14,22,18,17,19,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d4;s2d7;d6;;s7;d11;s6;s10;s13;s8w14;w12;s5s10;s16s18;s14;s9;s1;s2;s3;s4;s5;s11;s11;s12;s13;s15;s15;s15;s16;s16;s21;/rC:1.3568,-3.4444,0;1.9466,-4.2583,0;;2.7617,-2.4263,0;-.3065,.9518,0;1.0015,0,0;3.3515,-3.2402,0;1.7673,-2.5325,0;2.947,-4.1604,0;1.3133,.9518,0;8.1021,-5.3454,0;4.3459,-3.134,0;7.1078,-5.4517,0;1.5883,-.8097,0;2.2648,1.2595,0;6.5186,-4.6437,0;1.1805,-1.7228,0;4.935,-3.942,0;.5008,1.5426,0;5.9294,-3.8357,0;2.583,-.7064,0;3.5338,-4.9701,0;.8594,-3.4953,0;1.7414,-4.7143,0;-.2944,-.4041,0;2.9649,-1.9695,0;-.7821,1.1061,0;8.3967,-5.7494,0;8.3047,-4.8883,0;4.5484,-2.6768,0;6.9052,-5.9088,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;6.9226,-4.3491,0;6.1146,-4.9383,0;2.7869,-.2499,0;

Duplicates CHEMBL100237_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100237_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100237_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100237_t0.sdf

Formula	C₁₆H₁₅ClN₂O₂S
MW	334.82
InChIKey	DJSIDTVOVQBTCC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.19
logP	4.786
PSA	85.89
MR	93.992
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.70391
PM7_Total_Energy_ev	-3571.0889
PM7_Electronic_Energy_ev	-25057.40441
PM7_Dipole_Debye	2.08941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	346.72
PM7_COSMO_Volue_cubic_ang	392.72
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.9887208790546245
OPENEYE_Name	(3~{E})-~{N}-[3-[(~{E})-allyloxyiminomethyl]-4-chloro-phenyl]-2-methyl-furan-3-carboximidothioic acid
SMILES	c1cc(c(cc1N=C(c2ccoc2C)S)C=NOCC=C)Cl
Canonical_SMILES	C=CCO/N=C/c1cc(ccc1Cl)/N=C(c1ccoc1C)/S
InChI	1/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)/f/h22H
InChI_3D	1S/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)/b18-10+
AuxInfo	1/1/N:11,15,13,1,2,3,16,5,4,12,10,7,8,6,9,14,22,18,17,19,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d4;s2d7;d6;;s7;d11;s6;s10;s13;s8w14;w12;s5s10;s16s18;s14;s9;s1;s2;s3;s4;s5;s11;s11;s12;s13;s15;s15;s15;s16;s16;s21;/rC:1.3568,-3.4444,0;1.9466,-4.2583,0;;2.7617,-2.4263,0;-.3065,.9518,0;1.0015,0,0;3.3515,-3.2402,0;1.7673,-2.5325,0;2.947,-4.1604,0;1.3133,.9518,0;8.1021,-5.3454,0;4.3459,-3.134,0;7.1078,-5.4517,0;1.5883,-.8097,0;2.2648,1.2595,0;6.5186,-4.6437,0;1.1805,-1.7228,0;4.935,-3.942,0;.5008,1.5426,0;5.9294,-3.8357,0;2.583,-.7064,0;3.5338,-4.9701,0;.8594,-3.4953,0;1.7414,-4.7143,0;-.2944,-.4041,0;2.9649,-1.9695,0;-.7821,1.1061,0;8.3967,-5.7494,0;8.3047,-4.8883,0;4.5484,-2.6768,0;6.9052,-5.9088,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;6.9226,-4.3491,0;6.1146,-4.9383,0;2.7869,-.2499,0;
Duplicates	CHEMBL100237_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100237_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100237_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100237_t0.sdf