CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188792 (103081)

Formula C₇H₁₆BrO₃P

MW 259.08

InChIKey PEIKTSJIUKYDPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

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 0

XLogP3 0

XLogP 2.56

logP 3.0375

PSA 45.34

MR 54.4665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.53461

PM7_Total_Energy_ev -2361.80037

PM7_Electronic_Energy_ev -12553.60359

PM7_Dipole_Debye 5.01635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 251.25

PM7_COSMO_Volue_cubic_ang 261.56

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 9.525

PM7_Global_Hardness_ev 4.7625

PM7_Global_Softness_ev 0.2099737532808399

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.190625

PM7_Electrophilicity_ev 2.3782509448818896

OPENEYE_Name 1-bromo-3-diethoxyphosphoryl-propane

SMILES CCOP(=O)(CCCBr)OCC

Canonical_SMILES BrCCCP(=O)(OCC)OCC

InChI 1/C7H16BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3

InChI_3D 1S/C7H16BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3

AuxInfo 1/0/N:1,2,4,5,3,7,6,12,8,9,10,11/E:(1,2)(3,4)(10,11)/rA:28nCCCCCCCOOOPBrHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;;s4;s5;s6d8s9s10;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;3,3,0;-2,3,0;0,1,0;2,3,0;-1,3,0;-3,3,0;0,4,0;0,2,0;1,3,0;0,3,0;-4,3,0;.5,0,0;0,-.5,0;-.5,0,0;3,3.5,0;3,2.5,0;3.5,3,0;-2,3.5,0;-2,2.5,0;-.5,1,0;.5,1,0;2,2.5,0;2,3.5,0;-1,3.5,0;-1,2.5,0;-3,2.5,0;-3,3.5,0;

Duplicates ChEBI188792

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188792.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188792.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188792.sdf

Formula	C₇H₁₆BrO₃P
MW	259.08
InChIKey	PEIKTSJIUKYDPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
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	0
XLogP3	0
XLogP	2.56
logP	3.0375
PSA	45.34
MR	54.4665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.53461
PM7_Total_Energy_ev	-2361.80037
PM7_Electronic_Energy_ev	-12553.60359
PM7_Dipole_Debye	5.01635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	251.25
PM7_COSMO_Volue_cubic_ang	261.56
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	9.525
PM7_Global_Hardness_ev	4.7625
PM7_Global_Softness_ev	0.2099737532808399
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.190625
PM7_Electrophilicity_ev	2.3782509448818896
OPENEYE_Name	1-bromo-3-diethoxyphosphoryl-propane
SMILES	CCOP(=O)(CCCBr)OCC
Canonical_SMILES	BrCCCP(=O)(OCC)OCC
InChI	1/C7H16BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3
InChI_3D	1S/C7H16BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3
AuxInfo	1/0/N:1,2,4,5,3,7,6,12,8,9,10,11/E:(1,2)(3,4)(10,11)/rA:28nCCCCCCCOOOPBrHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s3;;s4;s5;s6d8s9s10;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;3,3,0;-2,3,0;0,1,0;2,3,0;-1,3,0;-3,3,0;0,4,0;0,2,0;1,3,0;0,3,0;-4,3,0;.5,0,0;0,-.5,0;-.5,0,0;3,3.5,0;3,2.5,0;3.5,3,0;-2,3.5,0;-2,2.5,0;-.5,1,0;.5,1,0;2,2.5,0;2,3.5,0;-1,3.5,0;-1,2.5,0;-3,2.5,0;-3,3.5,0;
Duplicates	ChEBI188792
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188792.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188792.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188792.sdf