CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38587 (12398)

Formula C₁₂H₁₆N₃O₃PS₂

MW 345.37

InChIKey RQVGAIADHNPSME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.4303

PSA 133.44

MR 89.617

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.72589

PM7_Total_Energy_ev -3664.22659

PM7_Electronic_Energy_ev -26119.29553

PM7_Dipole_Debye 3.59849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 313.88

PM7_COSMO_Volue_cubic_ang 376.64

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 3.3887308094905793

OPENEYE_Name 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one

SMILES c1ccc2c(c1)c(=O)n(nn2)CSP(=S)(OCC)OCC

Canonical_SMILES CCOP(=S)(SCn1nnc2c(c1=O)cccc2)OCC

InChI 1/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3

InChI_3D 1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15,16,17,18,19,20,21/E:(1,2)(3,4)(17,18)/rA:37nCCCCCCCCCCCCNNNOOOPSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;;s6;d13;s7s12s14;d7;s10;s11;s17s18;d19;s12s19;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.0013,1.0057,0;;-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-8.6796,3.9885,0;-4.5847,5.0984,0;-7.8121,3.491,0;-5.0822,4.2309,0;-4.3423,1.501,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-6.9447,2.9935,0;-5.5797,3.3634,0;-6.0772,2.496,0;-6.5747,1.6285,0;-5.2097,1.9985,0;.4316,1.2558,0;.433,-.2501,0;-.8749,2.0102,0;-.8711,-1.0011,0;-8.9284,3.5547,0;-8.4309,4.4222,0;-9.1133,4.2372,0;-5.0185,5.3471,0;-4.151,4.8496,0;-4.336,5.5321,0;-7.5634,3.9247,0;-8.0609,3.0572,0;-5.516,4.4797,0;-4.6485,3.9822,0;-4.591,1.0673,0;-4.0935,1.9347,0;

Duplicates ChEBI38587

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38587.sdf

Formula	C₁₂H₁₆N₃O₃PS₂
MW	345.37
InChIKey	RQVGAIADHNPSME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.4303
PSA	133.44
MR	89.617
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.72589
PM7_Total_Energy_ev	-3664.22659
PM7_Electronic_Energy_ev	-26119.29553
PM7_Dipole_Debye	3.59849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	313.88
PM7_COSMO_Volue_cubic_ang	376.64
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	3.3887308094905793
OPENEYE_Name	3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILES	c1ccc2c(c1)c(=O)n(nn2)CSP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(SCn1nnc2c(c1=O)cccc2)OCC
InChI	1/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
InChI_3D	1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15,16,17,18,19,20,21/E:(1,2)(3,4)(17,18)/rA:37nCCCCCCCCCCCCNNNOOOPSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;;s6;d13;s7s12s14;d7;s10;s11;s17s18;d19;s12s19;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.0013,1.0057,0;;-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-8.6796,3.9885,0;-4.5847,5.0984,0;-7.8121,3.491,0;-5.0822,4.2309,0;-4.3423,1.501,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-6.9447,2.9935,0;-5.5797,3.3634,0;-6.0772,2.496,0;-6.5747,1.6285,0;-5.2097,1.9985,0;.4316,1.2558,0;.433,-.2501,0;-.8749,2.0102,0;-.8711,-1.0011,0;-8.9284,3.5547,0;-8.4309,4.4222,0;-9.1133,4.2372,0;-5.0185,5.3471,0;-4.151,4.8496,0;-4.336,5.5321,0;-7.5634,3.9247,0;-8.0609,3.0572,0;-5.516,4.4797,0;-4.6485,3.9822,0;-4.591,1.0673,0;-4.0935,1.9347,0;
Duplicates	ChEBI38587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38587.sdf