CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38729_s0 (12462)

Formula C₄H₇Br₂Cl₂O₄P

MW 380.78

InChIKey BUYMVQAILCEWRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.6512

PSA 54.57

MR 58.6305

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.23955

PM7_Total_Energy_ev -2923.22909

PM7_Electronic_Energy_ev -14783.72217

PM7_Dipole_Debye 4.36312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.221

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 240.57

PM7_COSMO_Volue_cubic_ang 278.37

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 10.221

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -5.742

PM7_Electronigativity_ev 5.742

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 3.6805720026791695

OPENEYE_Name [(1~{R})-1,2-dibromo-2,2-dichloro-ethyl] dimethyl phosphate

SMILES COP(=O)(OC)OC(C(Cl)(Cl)Br)Br

Canonical_SMILES COP(=O)(O[C@@H](C(Br)(Cl)Cl)Br)OC

InChI 1/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3

InChI_3D 1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3/t3-/m0/s1

AuxInfo 1/0/N:1,2,3,4,12,13,10,11,5,6,7,8,9/E:(1,2)(7,8)(10,11)/rA:20cCCCCOOOOPClClBrBrHHHHHHH/rB:;;s3;;s1;s2;s3;d5s6s7s8;s4;s4;s3;s4;s1;s1;s1;s2;s2;s2;s3;/rC:;0,4,0;-2,2,0;-3,2,0;1,2,0;0,1,0;0,3,0;-1,2,0;0,2,0;-3,1,0;-3,3,0;-2,3,0;-4,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,4,0;0,4.5,0;.5,4,0;-2,1.5,0;

Duplicates ChEBI38729_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38729_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38729_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38729_s0.sdf

Formula	C₄H₇Br₂Cl₂O₄P
MW	380.78
InChIKey	BUYMVQAILCEWRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.6512
PSA	54.57
MR	58.6305
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.23955
PM7_Total_Energy_ev	-2923.22909
PM7_Electronic_Energy_ev	-14783.72217
PM7_Dipole_Debye	4.36312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.221
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	240.57
PM7_COSMO_Volue_cubic_ang	278.37
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	10.221
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-5.742
PM7_Electronigativity_ev	5.742
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	3.6805720026791695
OPENEYE_Name	[(1~{R})-1,2-dibromo-2,2-dichloro-ethyl] dimethyl phosphate
SMILES	COP(=O)(OC)OC(C(Cl)(Cl)Br)Br
Canonical_SMILES	COP(=O)(O[C@@H](C(Br)(Cl)Cl)Br)OC
InChI	1/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3
InChI_3D	1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3/t3-/m0/s1
AuxInfo	1/0/N:1,2,3,4,12,13,10,11,5,6,7,8,9/E:(1,2)(7,8)(10,11)/rA:20cCCCCOOOOPClClBrBrHHHHHHH/rB:;;s3;;s1;s2;s3;d5s6s7s8;s4;s4;s3;s4;s1;s1;s1;s2;s2;s2;s3;/rC:;0,4,0;-2,2,0;-3,2,0;1,2,0;0,1,0;0,3,0;-1,2,0;0,2,0;-3,1,0;-3,3,0;-2,3,0;-4,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,4,0;0,4.5,0;.5,4,0;-2,1.5,0;
Duplicates	ChEBI38729_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38729_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38729_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38729_s0.sdf