CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38626 (12419)

Formula C₁₉H₂₅ClN₂OS

MW 364.93

InChIKey DWFZBUWUXWZWKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 5.2415

PSA 60.19

MR 104.551

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.7151

PM7_Total_Energy_ev -3782.55259

PM7_Electronic_Energy_ev -29457.48631

PM7_Dipole_Debye 3.37913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 387.02

PM7_COSMO_Volue_cubic_ang 447.85

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 3.366947538944888

OPENEYE_Name 2-~{tert}-butyl-5-[(4-~{tert}-butylphenyl)methylsulfanyl]-4-chloro-pyridazin-3-one

SMILES c1cc(ccc1CSc2cnn(c(=O)c2Cl)C(C)(C)C)C(C)(C)C

Canonical_SMILES O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C

InChI 1/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

InChI_3D 1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

AuxInfo 1/0/N:11,12,13,14,15,16,1,2,3,4,7,17,5,6,8,9,10,18,19,24,20,21,22,23/E:(1,2,3)(4,5,6)(7,8)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d8;s9;;;;;;;s5;s6s11s12s13;s14s15s16;d7;s10s19s20;d10;s8s17;s9;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:1.7291,-3,0;2.5966,-1.4975,0;2.5997,-3.5026,0;3.4672,-2.0001,0;1.7321,-2,0;3.4731,-3.0052,0;.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;5.4887,-3.0142,0;4.4887,-4.7462,0;5.8547,-4.3802,0;0,4.0102,0;1,3.0102,0;-1,3.0102,0;.866,-1.5,0;4.9887,-3.8802,0;0,3.0102,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;0,-1,0;-1.7327,-.0036,0;1.2958,-3.2494,0;2.5959,-.9975,0;2.5982,-4.0026,0;3.8995,-1.7488,0;1.3001,.247,0;5.0556,-2.7642,0;5.9217,-3.2642,0;5.7387,-2.5812,0;4.9217,-4.9962,0;4.0556,-4.4962,0;4.2387,-5.1792,0;6.1047,-3.9472,0;5.6047,-4.8132,0;6.2877,-4.6302,0;-.5,4.0102,0;.5,4.0102,0;0,4.5102,0;1,2.5102,0;1,3.5102,0;1.5,3.0102,0;-1,2.5102,0;-1.5,3.0102,0;-1,3.5102,0;.616,-1.933,0;1.116,-1.067,0;

Duplicates ChEBI38626

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38626.sdf

Formula	C₁₉H₂₅ClN₂OS
MW	364.93
InChIKey	DWFZBUWUXWZWKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	5.2415
PSA	60.19
MR	104.551
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.7151
PM7_Total_Energy_ev	-3782.55259
PM7_Electronic_Energy_ev	-29457.48631
PM7_Dipole_Debye	3.37913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	387.02
PM7_COSMO_Volue_cubic_ang	447.85
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	3.366947538944888
OPENEYE_Name	2-~{tert}-butyl-5-[(4-~{tert}-butylphenyl)methylsulfanyl]-4-chloro-pyridazin-3-one
SMILES	c1cc(ccc1CSc2cnn(c(=O)c2Cl)C(C)(C)C)C(C)(C)C
Canonical_SMILES	O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
InChI	1/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
InChI_3D	1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
AuxInfo	1/0/N:11,12,13,14,15,16,1,2,3,4,7,17,5,6,8,9,10,18,19,24,20,21,22,23/E:(1,2,3)(4,5,6)(7,8)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d8;s9;;;;;;;s5;s6s11s12s13;s14s15s16;d7;s10s19s20;d10;s8s17;s9;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:1.7291,-3,0;2.5966,-1.4975,0;2.5997,-3.5026,0;3.4672,-2.0001,0;1.7321,-2,0;3.4731,-3.0052,0;.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;5.4887,-3.0142,0;4.4887,-4.7462,0;5.8547,-4.3802,0;0,4.0102,0;1,3.0102,0;-1,3.0102,0;.866,-1.5,0;4.9887,-3.8802,0;0,3.0102,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;0,-1,0;-1.7327,-.0036,0;1.2958,-3.2494,0;2.5959,-.9975,0;2.5982,-4.0026,0;3.8995,-1.7488,0;1.3001,.247,0;5.0556,-2.7642,0;5.9217,-3.2642,0;5.7387,-2.5812,0;4.9217,-4.9962,0;4.0556,-4.4962,0;4.2387,-5.1792,0;6.1047,-3.9472,0;5.6047,-4.8132,0;6.2877,-4.6302,0;-.5,4.0102,0;.5,4.0102,0;0,4.5102,0;1,2.5102,0;1,3.5102,0;1.5,3.0102,0;-1,2.5102,0;-1.5,3.0102,0;-1,3.5102,0;.616,-1.933,0;1.116,-1.067,0;
Duplicates	ChEBI38626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38626.sdf