CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191215 (105059)

Formula C₁₃H₁₀BrCl₂O₂PS

MW 412.06

InChIKey CVRALZAYCYJELZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 6.0667

PSA 60.36

MR 92.326

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.23693

PM7_Total_Energy_ev -3431.53183

PM7_Electronic_Energy_ev -22402.93604

PM7_Dipole_Debye 6.13064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -1.735

PM7_COSMO_Area_square_ang 327.96

PM7_COSMO_Volue_cubic_ang 385.37

PM7_Electron_Affinity_ev 1.735

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -5.3425

PM7_Electronigativity_ev 5.3425

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 3.9559676022176022

OPENEYE_Name (4-bromo-2,5-dichloro-phenoxy)-methoxy-phenyl-thioxo-$l^{5}-phosphane

SMILES c1ccc(cc1)P(=S)(Oc2cc(c(cc2Cl)Br)Cl)OC

Canonical_SMILES CO[P@](=S)(c1ccccc1)Oc1cc(Cl)c(cc1Cl)Br

InChI 1/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3

InChI_3D 1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3/t19-/m1/s1

AuxInfo 1/0/N:13,1,2,3,4,5,7,6,9,12,10,11,8,20,18,19,15,14,16,17/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCCCOOPSClClBrHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;;s8;s13;s9s14s15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3725,5.3905,0;3.3776,5.3936,0;1.875,4.5259,0;0,2.0104,0;1.8751,6.2611,0;2.875,4.523,0;2.8802,6.267,0;-2,3.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;0,4.0104,0;1.3725,7.1256,0;3.3738,3.6563,0;3.3802,7.133,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8725,5.3898,0;3.8776,5.3921,0;-2,3.5104,0;-2,2.5104,0;-2.5,3.0104,0;

Duplicates ChEBI191215;ChEBI191216;ChEBI191217_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191215.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191215.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191215.sdf

Formula	C₁₃H₁₀BrCl₂O₂PS
MW	412.06
InChIKey	CVRALZAYCYJELZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	6.0667
PSA	60.36
MR	92.326
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.23693
PM7_Total_Energy_ev	-3431.53183
PM7_Electronic_Energy_ev	-22402.93604
PM7_Dipole_Debye	6.13064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-1.735
PM7_COSMO_Area_square_ang	327.96
PM7_COSMO_Volue_cubic_ang	385.37
PM7_Electron_Affinity_ev	1.735
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-5.3425
PM7_Electronigativity_ev	5.3425
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	3.9559676022176022
OPENEYE_Name	(4-bromo-2,5-dichloro-phenoxy)-methoxy-phenyl-thioxo-$l^{5}-phosphane
SMILES	c1ccc(cc1)P(=S)(Oc2cc(c(cc2Cl)Br)Cl)OC
Canonical_SMILES	CO[P@](=S)(c1ccccc1)Oc1cc(Cl)c(cc1Cl)Br
InChI	1/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3
InChI_3D	1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3/t19-/m1/s1
AuxInfo	1/0/N:13,1,2,3,4,5,7,6,9,12,10,11,8,20,18,19,15,14,16,17/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCCCOOPSClClBrHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;;s8;s13;s9s14s15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3725,5.3905,0;3.3776,5.3936,0;1.875,4.5259,0;0,2.0104,0;1.8751,6.2611,0;2.875,4.523,0;2.8802,6.267,0;-2,3.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;0,4.0104,0;1.3725,7.1256,0;3.3738,3.6563,0;3.3802,7.133,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8725,5.3898,0;3.8776,5.3921,0;-2,3.5104,0;-2,2.5104,0;-2.5,3.0104,0;
Duplicates	ChEBI191215;ChEBI191216;ChEBI191217_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191215.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191215.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191215.sdf