CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197983 (2540886)

Formula C₁₅H₉Cl₂NOS

MW 322.21

InChIKey CRJWFIRUYKYIHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 5.4072

PSA 58.16

MR 84.9482

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.948

PM7_Total_Energy_ev -3155.08806

PM7_Electronic_Energy_ev -20069.90246

PM7_Dipole_Debye 2.53583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 306.69

PM7_COSMO_Volue_cubic_ang 341.78

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.4296376122556786

OPENEYE_Name ~{S}-(2,4-dichlorophenyl) 1~{H}-indole-2-carbothioate

SMILES c1ccc2c(c1)cc([nH]2)C(=O)Sc3ccc(cc3Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)SC(=O)c1cc2c([nH]1)cccc2

InChI 1/C15H9Cl2NOS/c16-10-5-6-14(11(17)8-10)20-15(19)13-7-9-3-1-2-4-12(9)18-13/h1-8,18H

InChI_3D 1S/C15H9Cl2NOS/c16-10-5-6-14(11(17)8-10)20-15(19)13-7-9-3-1-2-4-12(9)18-13/h1-8,18H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,12,13,10,14,11,15,19,20,16,17,18/rA:29nCCCCCCCCCCCCCCCNOSClClHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s7;d4s9;s5;s6d8;s8d11;d7;s14;s10s14;d15;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.2858,.4965,0;7.2859,.4965,0;2.6938,-.3125,0;7.2908,2.2316,0;1.736,-.0012,0;1.736,1.0058,0;5.7857,1.3685,0;7.7909,1.3596,0;6.2857,2.2405,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.7858,-.3636,0;4.7857,1.3684,0;8.7909,1.3553,0;5.7882,3.1079,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0352,.0638,0;7.5346,.0628,0;2.8483,-.788,0;7.5433,2.6632,0;2.8483,1.7924,0;

Duplicates CHEMBL5197983

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197983.sdf

Formula	C₁₅H₉Cl₂NOS
MW	322.21
InChIKey	CRJWFIRUYKYIHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	5.4072
PSA	58.16
MR	84.9482
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.948
PM7_Total_Energy_ev	-3155.08806
PM7_Electronic_Energy_ev	-20069.90246
PM7_Dipole_Debye	2.53583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	306.69
PM7_COSMO_Volue_cubic_ang	341.78
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.4296376122556786
OPENEYE_Name	~{S}-(2,4-dichlorophenyl) 1~{H}-indole-2-carbothioate
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)Sc3ccc(cc3Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)SC(=O)c1cc2c([nH]1)cccc2
InChI	1/C15H9Cl2NOS/c16-10-5-6-14(11(17)8-10)20-15(19)13-7-9-3-1-2-4-12(9)18-13/h1-8,18H
InChI_3D	1S/C15H9Cl2NOS/c16-10-5-6-14(11(17)8-10)20-15(19)13-7-9-3-1-2-4-12(9)18-13/h1-8,18H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,12,13,10,14,11,15,19,20,16,17,18/rA:29nCCCCCCCCCCCCCCCNOSClClHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s7;d4s9;s5;s6d8;s8d11;d7;s14;s10s14;d15;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.2858,.4965,0;7.2859,.4965,0;2.6938,-.3125,0;7.2908,2.2316,0;1.736,-.0012,0;1.736,1.0058,0;5.7857,1.3685,0;7.7909,1.3596,0;6.2857,2.2405,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.7858,-.3636,0;4.7857,1.3684,0;8.7909,1.3553,0;5.7882,3.1079,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0352,.0638,0;7.5346,.0628,0;2.8483,-.788,0;7.5433,2.6632,0;2.8483,1.7924,0;
Duplicates	CHEMBL5197983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197983.sdf