CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100813_t0 (858)

Formula C₁₃H₁₃ClN₂O₂S

MW 296.77

InChIKey SHAVXQJDEVZSOZ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.3315

PSA 80.7

MR 87.372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.64953

PM7_Total_Energy_ev -3178.26706

PM7_Electronic_Energy_ev -21308.18032

PM7_Dipole_Debye 3.8797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 302.47

PM7_COSMO_Volue_cubic_ang 332

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 3.200686809257574

OPENEYE_Name allyl (2~{S})-7-chloro-2-methyl-3-sulfanyl-2~{H}-quinoxaline-1-carboxylate

SMILES c1cc(cc2c1N=C(C(N2C(=O)OCC=C)C)S)Cl

Canonical_SMILES C[C@@H]1N(C(=O)OCC=C)c2cc(Cl)ccc2N=C1S

InChI 1/C13H13ClN2O2S/c1-3-6-18-13(17)16-8(2)12(19)15-10-5-4-9(14)7-11(10)16/h3-5,7-8H,1,6H2,2H3,(H,15,19)/f/h19H

InChI_3D 1S/C13H13ClN2O2S/c1-3-6-18-13(17)16-8(2)12(19)15-10-5-4-9(14)7-11(10)16/h3-5,7-8H,1,6H2,2H3,(H,15,19)/t8-/m0/s1

AuxInfo 1/1/N:8,12,9,2,1,13,3,11,6,4,5,7,10,19,14,15,16,17,18/F:m/rA:32cCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;d8;;s7;s11;s9;s4d7;s5s10s11;d10;s10s13;s7;s6;s1;s2;s3;s8;s8;s9;s11;s12;s12;s12;s13;s13;s18;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.5905,5.5124,0;1.7258,5.0101,0;2.5985,2.5124,0;3.4735,1.0079,0;5.1971,.7051,0;1.7285,4.0101,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4632,3.0147,0;1.7312,3.0101,0;4.3408,-.4979,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.0242,5.2635,0;2.5892,6.0124,0;1.2921,5.2589,0;3.6445,1.4777,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;2.2285,4.0114,0;1.2285,4.0087,0;4.3407,-.9979,0;

Duplicates CHEMBL100813_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100813_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100813_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100813_t0.sdf

Formula	C₁₃H₁₃ClN₂O₂S
MW	296.77
InChIKey	SHAVXQJDEVZSOZ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.3315
PSA	80.7
MR	87.372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.64953
PM7_Total_Energy_ev	-3178.26706
PM7_Electronic_Energy_ev	-21308.18032
PM7_Dipole_Debye	3.8797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	302.47
PM7_COSMO_Volue_cubic_ang	332
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	3.200686809257574
OPENEYE_Name	allyl (2~{S})-7-chloro-2-methyl-3-sulfanyl-2~{H}-quinoxaline-1-carboxylate
SMILES	c1cc(cc2c1N=C(C(N2C(=O)OCC=C)C)S)Cl
Canonical_SMILES	C[C@@H]1N(C(=O)OCC=C)c2cc(Cl)ccc2N=C1S
InChI	1/C13H13ClN2O2S/c1-3-6-18-13(17)16-8(2)12(19)15-10-5-4-9(14)7-11(10)16/h3-5,7-8H,1,6H2,2H3,(H,15,19)/f/h19H
InChI_3D	1S/C13H13ClN2O2S/c1-3-6-18-13(17)16-8(2)12(19)15-10-5-4-9(14)7-11(10)16/h3-5,7-8H,1,6H2,2H3,(H,15,19)/t8-/m0/s1
AuxInfo	1/1/N:8,12,9,2,1,13,3,11,6,4,5,7,10,19,14,15,16,17,18/F:m/rA:32cCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;d8;;s7;s11;s9;s4d7;s5s10s11;d10;s10s13;s7;s6;s1;s2;s3;s8;s8;s9;s11;s12;s12;s12;s13;s13;s18;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.5905,5.5124,0;1.7258,5.0101,0;2.5985,2.5124,0;3.4735,1.0079,0;5.1971,.7051,0;1.7285,4.0101,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4632,3.0147,0;1.7312,3.0101,0;4.3408,-.4979,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.0242,5.2635,0;2.5892,6.0124,0;1.2921,5.2589,0;3.6445,1.4777,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;2.2285,4.0114,0;1.2285,4.0087,0;4.3407,-.9979,0;
Duplicates	CHEMBL100813_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100813_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100813_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100813_t0.sdf