CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8712 (3910)

Formula C₁₂H₁₅N₂O₃PS

MW 298.3

InChIKey JYQUHIFYBATCCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.9567

PSA 95.37

MR 78.189

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.05838

PM7_Total_Energy_ev -3288.39653

PM7_Electronic_Energy_ev -21410.56019

PM7_Dipole_Debye 2.17827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 306.52

PM7_COSMO_Volue_cubic_ang 327.17

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 3.3353943791831715

OPENEYE_Name diethoxy-quinoxalin-2-yloxy-thioxo-$l^{5}-phosphane

SMILES c1ccc2c(c1)ncc(n2)OP(=S)(OCC)OCC

Canonical_SMILES CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC

InChI 1/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3

InChI_3D 1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,1,2,3,4,5,6,7,8,13,14,16,17,15,18,19/E:(1,2)(3,4)(15,16)/rA:34nCCCCCCCCCCCCNNOOOPSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;;;s9;s10;d5s6;s7d8;s8;s11;s12;s15s16s17;d18;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;7.3407,-2.504,0;4.3403,-5.5036,0;6.3407,-2.5038,0;4.3404,-4.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;5.3407,-2.5037,0;4.3405,-3.5036,0;4.3407,-2.5036,0;3.3407,-2.5035,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.3407,-2.004,0;7.3406,-3.004,0;7.8407,-2.504,0;3.8403,-5.5035,0;4.8403,-5.5037,0;4.3402,-6.0036,0;6.3406,-3.0038,0;6.3407,-2.0038,0;4.8404,-4.5037,0;3.8404,-4.5035,0;

Duplicates ChEBI8712

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8712.sdf

Formula	C₁₂H₁₅N₂O₃PS
MW	298.3
InChIKey	JYQUHIFYBATCCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.9567
PSA	95.37
MR	78.189
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.05838
PM7_Total_Energy_ev	-3288.39653
PM7_Electronic_Energy_ev	-21410.56019
PM7_Dipole_Debye	2.17827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	306.52
PM7_COSMO_Volue_cubic_ang	327.17
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	3.3353943791831715
OPENEYE_Name	diethoxy-quinoxalin-2-yloxy-thioxo-$l^{5}-phosphane
SMILES	c1ccc2c(c1)ncc(n2)OP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC
InChI	1/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
InChI_3D	1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,1,2,3,4,5,6,7,8,13,14,16,17,15,18,19/E:(1,2)(3,4)(15,16)/rA:34nCCCCCCCCCCCCNNOOOPSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;;;s9;s10;d5s6;s7d8;s8;s11;s12;s15s16s17;d18;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;7.3407,-2.504,0;4.3403,-5.5036,0;6.3407,-2.5038,0;4.3404,-4.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;5.3407,-2.5037,0;4.3405,-3.5036,0;4.3407,-2.5036,0;3.3407,-2.5035,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.3407,-2.004,0;7.3406,-3.004,0;7.8407,-2.504,0;3.8403,-5.5035,0;4.8403,-5.5037,0;4.3402,-6.0036,0;6.3406,-3.0038,0;6.3407,-2.0038,0;4.8404,-4.5037,0;3.8404,-4.5035,0;
Duplicates	ChEBI8712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8712.sdf