CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38963 (12572)

Formula C₁₂H₁₆N₃O₃PS

MW 313.31

InChIKey AMFGTOFWMRQMEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.5942

PSA 100.3

MR 80.01

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.8698

PM7_Total_Energy_ev -3487.09173

PM7_Electronic_Energy_ev -22879.92978

PM7_Dipole_Debye 2.64833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 329.86

PM7_COSMO_Volue_cubic_ang 354.78

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 3.114278117521936

OPENEYE_Name diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-thioxo-$l^{5}-phosphane

SMILES c1ccc(cc1)n2cnc(n2)OP(=S)(OCC)OCC

Canonical_SMILES CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC

InChI 1/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

InChI_3D 1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,1,2,3,4,5,6,7,8,13,14,15,17,18,16,19,20/E:(1,2)(3,4)(6,7)(8,9)(16,17)/rA:36nCCCCCCCCCCCCNNNOOOPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;;s9;s10;d6s8;d8;s6s7s14;s8;s11;s12;s16s17s18;d19;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:.8027,3.6012,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;.8058,1.5908,0;1.308,-.9518,0;4.2261,-3.8981,0;.2635,-5.4137,0;3.3131,-3.4903,0;.6713,-4.5007,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;2.4,-3.0824,0;1.0791,-3.5876,0;1.487,-2.6746,0;.5739,-2.2667,0;.8019,4.1012,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;4.0222,-4.3546,0;4.4301,-3.4416,0;4.6827,-4.102,0;.72,-5.6177,0;-.1931,-5.2098,0;.0595,-5.8703,0;3.517,-3.0337,0;3.1092,-3.9468,0;.2148,-4.2968,0;1.1278,-4.7046,0;

Duplicates ChEBI38963

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38963.sdf

Formula	C₁₂H₁₆N₃O₃PS
MW	313.31
InChIKey	AMFGTOFWMRQMEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.5942
PSA	100.3
MR	80.01
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.8698
PM7_Total_Energy_ev	-3487.09173
PM7_Electronic_Energy_ev	-22879.92978
PM7_Dipole_Debye	2.64833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	329.86
PM7_COSMO_Volue_cubic_ang	354.78
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	3.114278117521936
OPENEYE_Name	diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-thioxo-$l^{5}-phosphane
SMILES	c1ccc(cc1)n2cnc(n2)OP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC
InChI	1/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChI_3D	1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,1,2,3,4,5,6,7,8,13,14,15,17,18,16,19,20/E:(1,2)(3,4)(6,7)(8,9)(16,17)/rA:36nCCCCCCCCCCCCNNNOOOPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;;s9;s10;d6s8;d8;s6s7s14;s8;s11;s12;s16s17s18;d19;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:.8027,3.6012,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;.8058,1.5908,0;1.308,-.9518,0;4.2261,-3.8981,0;.2635,-5.4137,0;3.3131,-3.4903,0;.6713,-4.5007,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;2.4,-3.0824,0;1.0791,-3.5876,0;1.487,-2.6746,0;.5739,-2.2667,0;.8019,4.1012,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;4.0222,-4.3546,0;4.4301,-3.4416,0;4.6827,-4.102,0;.72,-5.6177,0;-.1931,-5.2098,0;.0595,-5.8703,0;3.517,-3.0337,0;3.1092,-3.9468,0;.2148,-4.2968,0;1.1278,-4.7046,0;
Duplicates	ChEBI38963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38963.sdf