CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199383 (2542341)

Formula C₁₅H₁₂ClNO₂S

MW 305.78

InChIKey PSHPMADAWGDPPY-HCKMINDGNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.1012

PSA 63.63

MR 84.4787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.05986

PM7_Total_Energy_ev -3224.77401

PM7_Electronic_Energy_ev -20440.15668

PM7_Dipole_Debye 3.63144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 311.59

PM7_COSMO_Volue_cubic_ang 334.27

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 2.7920293200050934

OPENEYE_Name 7-[(4-chlorophenyl)methoxy]-4~{H}-1,4-benzothiazin-3-one

SMILES c1cc(ccc1COc2ccc3c(c2)SCC(=O)N3)Cl

Canonical_SMILES O=C1CSc2c(N1)ccc(c2)OCc1ccc(cc1)Cl

InChI 1/C15H12ClNO2S/c16-11-3-1-10(2-4-11)8-19-12-5-6-13-14(7-12)20-9-15(18)17-13/h1-7H,8-9H2,(H,17,18)/f/h17H

InChI_3D 1S/C15H12ClNO2S/c16-11-3-1-10(2-4-11)8-19-12-5-6-13-14(7-12)20-9-15(18)17-13/h1-7H,8-9H2,(H,17,18)

AuxInfo 1/1/N:1,2,5,6,4,3,7,15,14,8,12,10,9,11,13,20,16,17,18,19/E:(1,2)(3,4)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s7d9;s5d6;;s13;s8;s9s13;d13;s10s15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;/rC:-2.5908,-.502,0;-3.4627,.998,0;.8679,-.4977,0;;-3.4598,-1.0072,0;-4.3317,.4928,0;.8679,1.5135,0;-2.5966,.498,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;-4.3347,-.5123,0;3.4748,.0023,0;3.4735,1.0079,0;-1.732,1.0005,0;2.6038,-.4989,0;4.3408,-.4978,0;-.8675,1.5031,0;2.6012,1.5123,0;-5.1993,-1.0149,0;-2.1567,-.7501,0;-3.4634,1.498,0;.8677,-.9977,0;-.4326,-.2506,0;-3.4569,-1.5072,0;-4.7647,.7428,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.6038,-.9989,0;

Duplicates CHEMBL5199383

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199383.sdf

Formula	C₁₅H₁₂ClNO₂S
MW	305.78
InChIKey	PSHPMADAWGDPPY-HCKMINDGNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.1012
PSA	63.63
MR	84.4787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.05986
PM7_Total_Energy_ev	-3224.77401
PM7_Electronic_Energy_ev	-20440.15668
PM7_Dipole_Debye	3.63144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	311.59
PM7_COSMO_Volue_cubic_ang	334.27
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	2.7920293200050934
OPENEYE_Name	7-[(4-chlorophenyl)methoxy]-4~{H}-1,4-benzothiazin-3-one
SMILES	c1cc(ccc1COc2ccc3c(c2)SCC(=O)N3)Cl
Canonical_SMILES	O=C1CSc2c(N1)ccc(c2)OCc1ccc(cc1)Cl
InChI	1/C15H12ClNO2S/c16-11-3-1-10(2-4-11)8-19-12-5-6-13-14(7-12)20-9-15(18)17-13/h1-7H,8-9H2,(H,17,18)/f/h17H
InChI_3D	1S/C15H12ClNO2S/c16-11-3-1-10(2-4-11)8-19-12-5-6-13-14(7-12)20-9-15(18)17-13/h1-7H,8-9H2,(H,17,18)
AuxInfo	1/1/N:1,2,5,6,4,3,7,15,14,8,12,10,9,11,13,20,16,17,18,19/E:(1,2)(3,4)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s7d9;s5d6;;s13;s8;s9s13;d13;s10s15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;/rC:-2.5908,-.502,0;-3.4627,.998,0;.8679,-.4977,0;;-3.4598,-1.0072,0;-4.3317,.4928,0;.8679,1.5135,0;-2.5966,.498,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;-4.3347,-.5123,0;3.4748,.0023,0;3.4735,1.0079,0;-1.732,1.0005,0;2.6038,-.4989,0;4.3408,-.4978,0;-.8675,1.5031,0;2.6012,1.5123,0;-5.1993,-1.0149,0;-2.1567,-.7501,0;-3.4634,1.498,0;.8677,-.9977,0;-.4326,-.2506,0;-3.4569,-1.5072,0;-4.7647,.7428,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.6038,-.9989,0;
Duplicates	CHEMBL5199383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199383.sdf