CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34632 (11128)

Formula C₇H₇Cl₃NO₃PS

MW 322.53

InChIKey HRBKVYFZANMGRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

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 2.91

logP 4.5885

PSA 82.48

MR 68.304

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.28051

PM7_Total_Energy_ev -3180.99343

PM7_Electronic_Energy_ev -17620.27374

PM7_Dipole_Debye 3.01382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 276.97

PM7_COSMO_Volue_cubic_ang 311.18

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 3.4657202420756987

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

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

Canonical_SMILES COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC

InChI 1/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3

InChI_3D 1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3

AuxInfo 1/0/N:6,7,1,3,2,5,4,15,14,16,8,10,11,9,12,13/E:(1,2)(12,13)/rA:23nCCCCCCCNOOOPSClClClHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s4;s6;s7;s9s10s11;d12;s2;s3;s5;s1;s6;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3886,3.3673,0;-.3886,3.3791,0;0,2.0104,0;-2.3856,2.3732,0;-3.3886,3.3703,0;-1.3886,3.3762,0;-2.3886,3.3732,0;-2.3915,4.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-.5,0;-4.3871,2.8673,0;-4.39,3.8673,0;-4.8886,3.3658,0;-.3901,3.8791,0;-.3871,2.8791,0;.1114,3.3806,0;

Duplicates ChEBI34632

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34632.sdf

Formula	C₇H₇Cl₃NO₃PS
MW	322.53
InChIKey	HRBKVYFZANMGRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
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	2.91
logP	4.5885
PSA	82.48
MR	68.304
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.28051
PM7_Total_Energy_ev	-3180.99343
PM7_Electronic_Energy_ev	-17620.27374
PM7_Dipole_Debye	3.01382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	276.97
PM7_COSMO_Volue_cubic_ang	311.18
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	3.4657202420756987
OPENEYE_Name	dimethoxy-thioxo-[(3,5,6-trichloro-2-pyridyl)oxy]-$l^{5}-phosphane
SMILES	c1c(c(nc(c1Cl)Cl)OP(=S)(OC)OC)Cl
Canonical_SMILES	COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC
InChI	1/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
InChI_3D	1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
AuxInfo	1/0/N:6,7,1,3,2,5,4,15,14,16,8,10,11,9,12,13/E:(1,2)(12,13)/rA:23nCCCCCCCNOOOPSClClClHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s4;s6;s7;s9s10s11;d12;s2;s3;s5;s1;s6;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3886,3.3673,0;-.3886,3.3791,0;0,2.0104,0;-2.3856,2.3732,0;-3.3886,3.3703,0;-1.3886,3.3762,0;-2.3886,3.3732,0;-2.3915,4.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-.5,0;-4.3871,2.8673,0;-4.39,3.8673,0;-4.8886,3.3658,0;-.3901,3.8791,0;-.3871,2.8791,0;.1114,3.3806,0;
Duplicates	ChEBI34632
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34632.sdf