CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38845_s0 (12509)

Formula C₁₁H₁₅BrClO₃PS

MW 373.63

InChIKey QYMMJNLHFKGANY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.66

logP 5.7691

PSA 70.64

MR 82.2115

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.92186

PM7_Total_Energy_ev -3283.46303

PM7_Electronic_Energy_ev -20579.20063

PM7_Dipole_Debye 3.83216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 322.35

PM7_COSMO_Volue_cubic_ang 362.96

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.355162608918503

OPENEYE_Name 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-benzene

SMILES c1cc(cc(c1OP(=O)(OCC)SCCC)Cl)Br

Canonical_SMILES CCCS[P@](=O)(Oc1ccc(cc1Cl)Br)OCC

InChI 1/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3

InChI_3D 1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:7,8,9,10,2,1,11,3,6,5,4,18,17,12,14,13,15,16/rA:33cCCCCCCCCCCCOOOPSClBrHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;s9;;s4;s10;d12s13s14;s11s15;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;1.134,-4.9641,0;-3.4641,-3,0;.634,-4.0981,0;-2.5981,-2.5,0;.134,-3.2321,0;-1.366,-.634,0;0,-1,0;-1.7321,-2,0;-.866,-1.5,0;-.366,-2.366,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.701,-5.2141,0;1.567,-4.7141,0;1.384,-5.3971,0;-3.2141,-3.433,0;-3.7141,-2.567,0;-3.8971,-3.25,0;1.067,-3.8481,0;.201,-4.3481,0;-2.8481,-2.067,0;-2.3481,-2.933,0;.567,-2.9821,0;-.299,-3.4821,0;

Duplicates ChEBI38845_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38845_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38845_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38845_s0.sdf

Formula	C₁₁H₁₅BrClO₃PS
MW	373.63
InChIKey	QYMMJNLHFKGANY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.66
logP	5.7691
PSA	70.64
MR	82.2115
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.92186
PM7_Total_Energy_ev	-3283.46303
PM7_Electronic_Energy_ev	-20579.20063
PM7_Dipole_Debye	3.83216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	322.35
PM7_COSMO_Volue_cubic_ang	362.96
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.355162608918503
OPENEYE_Name	4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-benzene
SMILES	c1cc(cc(c1OP(=O)(OCC)SCCC)Cl)Br
Canonical_SMILES	CCCS[P@](=O)(Oc1ccc(cc1Cl)Br)OCC
InChI	1/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
InChI_3D	1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:7,8,9,10,2,1,11,3,6,5,4,18,17,12,14,13,15,16/rA:33cCCCCCCCCCCCOOOPSClBrHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;s9;;s4;s10;d12s13s14;s11s15;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;1.134,-4.9641,0;-3.4641,-3,0;.634,-4.0981,0;-2.5981,-2.5,0;.134,-3.2321,0;-1.366,-.634,0;0,-1,0;-1.7321,-2,0;-.866,-1.5,0;-.366,-2.366,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.701,-5.2141,0;1.567,-4.7141,0;1.384,-5.3971,0;-3.2141,-3.433,0;-3.7141,-2.567,0;-3.8971,-3.25,0;1.067,-3.8481,0;.201,-4.3481,0;-2.8481,-2.067,0;-2.3481,-2.933,0;.567,-2.9821,0;-.299,-3.4821,0;
Duplicates	ChEBI38845_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38845_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38845_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38845_s0.sdf