CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6338 (2753)

Formula C₁₇H₁₃ClN₂O₂S

MW 344.81

InChIKey CUVUXNULRBGYON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.9483

PSA 68.3

MR 91.008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.33334

PM7_Total_Energy_ev -3669.21404

PM7_Electronic_Energy_ev -26229.5868

PM7_Dipole_Debye 4.33202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.964

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 327.69

PM7_COSMO_Volue_cubic_ang 380.85

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 9.964

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -5.6295

PM7_Electronigativity_ev 5.6295

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 3.6557008017072326

OPENEYE_Name 5-chloro-3-(4-methylsulfonylphenyl)-2-(3-pyridyl)pyridine

SMILES c1cc(cnc1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1cccnc1

InChI 1/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3

InChI_3D 1S/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,8,7,9,10,11,12,15,14,13,16,23,18,19,20,21,22/E:(4,5)(6,7)(21,22)/CRV:23.6/rA:36nCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;;;s3d4;s2d9;d7s11;s5d6;s7d10;s12s13;;d8s9;s10d16;;;s14s17d20d21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;/rC:-.8675,.4975,0;;1.735,2.7476,0;3.47,2.7477,0;1.7349,3.7528,0;3.4699,3.7529,0;3.4679,-.0011,0;-.8675,1.5027,0;.8675,1.5027,0;2.6026,-1.505,0;2.6025,2.2501,0;.8675,.4975,0;2.6026,.5001,0;2.6024,4.2606,0;3.4723,-1.0011,0;1.7328,-.0038,0;2.6023,6.2606,0;0,2.0104,0;1.7284,-1.0089,0;1.6023,5.2605,0;3.6023,5.2606,0;2.6023,5.2606,0;4.3398,-1.4985,0;-1.3001,.2469,0;0,-.5,0;1.3023,2.497,0;3.9026,2.4971,0;1.3012,4.0015,0;3.9037,4.0016,0;3.9006,.2496,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6048,-2.005,0;2.1023,6.2605,0;3.1023,6.2606,0;2.6023,6.7606,0;

Duplicates ChEBI6338

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6338.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6338.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6338.sdf

Formula	C₁₇H₁₃ClN₂O₂S
MW	344.81
InChIKey	CUVUXNULRBGYON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.9483
PSA	68.3
MR	91.008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.33334
PM7_Total_Energy_ev	-3669.21404
PM7_Electronic_Energy_ev	-26229.5868
PM7_Dipole_Debye	4.33202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.964
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	327.69
PM7_COSMO_Volue_cubic_ang	380.85
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	9.964
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-5.6295
PM7_Electronigativity_ev	5.6295
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	3.6557008017072326
OPENEYE_Name	5-chloro-3-(4-methylsulfonylphenyl)-2-(3-pyridyl)pyridine
SMILES	c1cc(cnc1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1cccnc1
InChI	1/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3
InChI_3D	1S/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,8,7,9,10,11,12,15,14,13,16,23,18,19,20,21,22/E:(4,5)(6,7)(21,22)/CRV:23.6/rA:36nCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;;;s3d4;s2d9;d7s11;s5d6;s7d10;s12s13;;d8s9;s10d16;;;s14s17d20d21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;/rC:-.8675,.4975,0;;1.735,2.7476,0;3.47,2.7477,0;1.7349,3.7528,0;3.4699,3.7529,0;3.4679,-.0011,0;-.8675,1.5027,0;.8675,1.5027,0;2.6026,-1.505,0;2.6025,2.2501,0;.8675,.4975,0;2.6026,.5001,0;2.6024,4.2606,0;3.4723,-1.0011,0;1.7328,-.0038,0;2.6023,6.2606,0;0,2.0104,0;1.7284,-1.0089,0;1.6023,5.2605,0;3.6023,5.2606,0;2.6023,5.2606,0;4.3398,-1.4985,0;-1.3001,.2469,0;0,-.5,0;1.3023,2.497,0;3.9026,2.4971,0;1.3012,4.0015,0;3.9037,4.0016,0;3.9006,.2496,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6048,-2.005,0;2.1023,6.2605,0;3.1023,6.2606,0;2.6023,6.7606,0;
Duplicates	ChEBI6338
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6338.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6338.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6338.sdf