CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34801 (11260)

Formula C₁₃H₁₆NO₄PS

MW 313.31

InChIKey SDMSCIWHRZJSRN-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 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 4.6685

PSA 95.62

MR 80.59

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.88763

PM7_Total_Energy_ev -3532.41265

PM7_Electronic_Energy_ev -22915.36124

PM7_Dipole_Debye 3.38049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 329.11

PM7_COSMO_Volue_cubic_ang 355.26

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.357408373392231

OPENEYE_Name diethoxy-(5-phenylisoxazol-3-yl)oxy-thioxo-$l^{5}-phosphane

SMILES c1ccc(cc1)c2cc(no2)OP(=S)(OCC)OCC

Canonical_SMILES CCOP(=S)(Oc1noc(c1)c1ccccc1)OCC

InChI 1/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

InChI_3D 1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

AuxInfo 1/0/N:10,11,12,13,1,2,3,4,5,6,7,8,9,14,17,18,15,16,19,20/E:(1,2)(3,4)(6,7)(8,9)(15,16)/rA:36nCCCCCCCCCCCCCNOOOOPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;;s10;s11;d9;s8s14;s9;s12;s13;s16s17s18;d19;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;-.043,-4.4619,0;3.4144,-1.6254,0;.3648,-3.5489,0;3.0066,-2.5385,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;.7726,-2.6358,0;2.0935,-2.1306,0;1.1805,-1.7228,0;.2674,-1.3149,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;.4135,-4.6659,0;-.4996,-4.258,0;-.247,-4.9185,0;3.8709,-1.8293,0;2.9579,-1.4215,0;3.6183,-1.1689,0;-.0917,-3.345,0;.8213,-3.7528,0;2.8027,-2.995,0;3.4631,-2.7424,0;

Duplicates ChEBI34801

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34801.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34801.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34801.sdf

Formula	C₁₃H₁₆NO₄PS
MW	313.31
InChIKey	SDMSCIWHRZJSRN-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	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	4.6685
PSA	95.62
MR	80.59
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.88763
PM7_Total_Energy_ev	-3532.41265
PM7_Electronic_Energy_ev	-22915.36124
PM7_Dipole_Debye	3.38049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	329.11
PM7_COSMO_Volue_cubic_ang	355.26
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.357408373392231
OPENEYE_Name	diethoxy-(5-phenylisoxazol-3-yl)oxy-thioxo-$l^{5}-phosphane
SMILES	c1ccc(cc1)c2cc(no2)OP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(Oc1noc(c1)c1ccccc1)OCC
InChI	1/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChI_3D	1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
AuxInfo	1/0/N:10,11,12,13,1,2,3,4,5,6,7,8,9,14,17,18,15,16,19,20/E:(1,2)(3,4)(6,7)(8,9)(15,16)/rA:36nCCCCCCCCCCCCCNOOOOPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;;s10;s11;d9;s8s14;s9;s12;s13;s16s17s18;d19;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;-.043,-4.4619,0;3.4144,-1.6254,0;.3648,-3.5489,0;3.0066,-2.5385,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;.7726,-2.6358,0;2.0935,-2.1306,0;1.1805,-1.7228,0;.2674,-1.3149,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;.4135,-4.6659,0;-.4996,-4.258,0;-.247,-4.9185,0;3.8709,-1.8293,0;2.9579,-1.4215,0;3.6183,-1.1689,0;-.0917,-3.345,0;.8213,-3.7528,0;2.8027,-2.995,0;3.4631,-2.7424,0;
Duplicates	ChEBI34801
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34801.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34801.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34801.sdf