CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34631 (11127)

Formula C₉H₁₁Cl₃NO₃PS

MW 350.58

InChIKey SBPBAQFWLVIOKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 5.3687

PSA 82.48

MR 77.918

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.74589

PM7_Total_Energy_ev -3481.16844

PM7_Electronic_Energy_ev -21267.91915

PM7_Dipole_Debye 3.41875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 315.81

PM7_COSMO_Volue_cubic_ang 354.98

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 3.3929678614337204

OPENEYE_Name diethoxy-thioxo-[(3,5,6-trichloro-2-pyridyl)oxy]-$l^{5}-phosphane

SMILES c1c(c(nc(c1Cl)Cl)OP(=S)(OCC)OCC)Cl

Canonical_SMILES CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC

InChI 1/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

InChI_3D 1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

AuxInfo 1/0/N:6,7,8,9,1,3,2,5,4,17,16,18,10,12,13,11,14,15/E:(1,2)(3,4)(14,15)/rA:29nCCCCCCCCCNOOOPSClClClHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;s7;d4s5;s4;s8;s9;s11s12s13;d14;s2;s3;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8438,.363,0;-4.7578,4.4643,0;-4.9793,.8656,0;-4.2553,3.5998,0;0,2.0104,0;-2.3856,2.3732,0;-4.1147,1.3681,0;-3.7527,2.7352,0;-3.2502,1.8707,0;-2.7476,1.0061,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-.5,0;-6.0951,.7953,0;-5.5925,-.0693,0;-6.2761,.1117,0;-4.3256,4.7156,0;-5.1901,4.213,0;-5.0091,4.8966,0;-4.728,.4333,0;-5.2305,1.2978,0;-4.6875,3.3485,0;-3.823,3.851,0;

Duplicates ChEBI34631

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34631.sdf

Formula	C₉H₁₁Cl₃NO₃PS
MW	350.58
InChIKey	SBPBAQFWLVIOKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	5.3687
PSA	82.48
MR	77.918
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.74589
PM7_Total_Energy_ev	-3481.16844
PM7_Electronic_Energy_ev	-21267.91915
PM7_Dipole_Debye	3.41875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	315.81
PM7_COSMO_Volue_cubic_ang	354.98
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	3.3929678614337204
OPENEYE_Name	diethoxy-thioxo-[(3,5,6-trichloro-2-pyridyl)oxy]-$l^{5}-phosphane
SMILES	c1c(c(nc(c1Cl)Cl)OP(=S)(OCC)OCC)Cl
Canonical_SMILES	CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC
InChI	1/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
InChI_3D	1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:6,7,8,9,1,3,2,5,4,17,16,18,10,12,13,11,14,15/E:(1,2)(3,4)(14,15)/rA:29nCCCCCCCCCNOOOPSClClClHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;s7;d4s5;s4;s8;s9;s11s12s13;d14;s2;s3;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8438,.363,0;-4.7578,4.4643,0;-4.9793,.8656,0;-4.2553,3.5998,0;0,2.0104,0;-2.3856,2.3732,0;-4.1147,1.3681,0;-3.7527,2.7352,0;-3.2502,1.8707,0;-2.7476,1.0061,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-.5,0;-6.0951,.7953,0;-5.5925,-.0693,0;-6.2761,.1117,0;-4.3256,4.7156,0;-5.1901,4.213,0;-5.0091,4.8966,0;-4.728,.4333,0;-5.2305,1.2978,0;-4.6875,3.3485,0;-3.823,3.851,0;
Duplicates	ChEBI34631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34631.sdf