CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38881 (12532)

Formula C₁₄H₁₇N₂O₄PS

MW 340.33

InChIKey CXJSOEPQXUCJSA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.5594

PSA 104.48

MR 88.485

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.66544

PM7_Total_Energy_ev -3855.78419

PM7_Electronic_Energy_ev -27146.67252

PM7_Dipole_Debye 5.36934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 341.54

PM7_COSMO_Volue_cubic_ang 383.05

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.27823236962983

OPENEYE_Name 6-diethoxyphosphinothioyloxy-2-phenyl-pyridazin-3-one

SMILES c1ccc(cc1)n2c(=O)ccc(n2)OP(=S)(OCC)OCC

Canonical_SMILES CCOP(=S)(Oc1ccc(=O)n(n1)c1ccccc1)OCC

InChI 1/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

InChI_3D 1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

AuxInfo 1/0/N:11,12,13,14,1,2,3,4,5,7,8,6,9,10,15,16,17,19,20,18,21,22/E:(1,2)(3,4)(6,7)(8,9)(18,19)/rA:39nCCCCCCCCCCCCCCNNOOOOPSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;s11;s12;d9;s6s10s15;d10;s9;s13;s14;s18s19s20;d21;s1;s2;s3;s4;s5;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:0,5.0206,0;.8675,4.5231,0;-.8675,4.5231,0;.8675,3.5179,0;-.8675,3.5179,0;0,3.0102,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;5.3803,-1.3836,0;2.3762,-4.3795,0;4.3803,-1.3823,0;2.3776,-3.3795,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;2.3817,-.3795,0;3.3803,-1.3809,0;2.379,-2.3795,0;2.3803,-1.3795,0;1.3803,-1.3781,0;0,5.5206,0;1.3002,4.7737,0;-1.3001,4.7737,0;1.3012,3.2692,0;-1.3012,3.2692,0;0,-.5,0;-1.3001,.247,0;5.3797,-1.8836,0;5.8803,-1.3843,0;5.381,-.8836,0;1.8762,-4.3788,0;2.8762,-4.3802,0;2.3755,-4.8795,0;4.3797,-1.8823,0;4.381,-.8823,0;2.8776,-3.3802,0;1.8776,-3.3788,0;

Duplicates ChEBI38881

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38881.sdf

Formula	C₁₄H₁₇N₂O₄PS
MW	340.33
InChIKey	CXJSOEPQXUCJSA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.5594
PSA	104.48
MR	88.485
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.66544
PM7_Total_Energy_ev	-3855.78419
PM7_Electronic_Energy_ev	-27146.67252
PM7_Dipole_Debye	5.36934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	341.54
PM7_COSMO_Volue_cubic_ang	383.05
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.27823236962983
OPENEYE_Name	6-diethoxyphosphinothioyloxy-2-phenyl-pyridazin-3-one
SMILES	c1ccc(cc1)n2c(=O)ccc(n2)OP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(Oc1ccc(=O)n(n1)c1ccccc1)OCC
InChI	1/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
InChI_3D	1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
AuxInfo	1/0/N:11,12,13,14,1,2,3,4,5,7,8,6,9,10,15,16,17,19,20,18,21,22/E:(1,2)(3,4)(6,7)(8,9)(18,19)/rA:39nCCCCCCCCCCCCCCNNOOOOPSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;s11;s12;d9;s6s10s15;d10;s9;s13;s14;s18s19s20;d21;s1;s2;s3;s4;s5;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:0,5.0206,0;.8675,4.5231,0;-.8675,4.5231,0;.8675,3.5179,0;-.8675,3.5179,0;0,3.0102,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;5.3803,-1.3836,0;2.3762,-4.3795,0;4.3803,-1.3823,0;2.3776,-3.3795,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;2.3817,-.3795,0;3.3803,-1.3809,0;2.379,-2.3795,0;2.3803,-1.3795,0;1.3803,-1.3781,0;0,5.5206,0;1.3002,4.7737,0;-1.3001,4.7737,0;1.3012,3.2692,0;-1.3012,3.2692,0;0,-.5,0;-1.3001,.247,0;5.3797,-1.8836,0;5.8803,-1.3843,0;5.381,-.8836,0;1.8762,-4.3788,0;2.8762,-4.3802,0;2.3755,-4.8795,0;4.3797,-1.8823,0;4.381,-.8823,0;2.8776,-3.3802,0;1.8776,-3.3788,0;
Duplicates	ChEBI38881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38881.sdf