CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192969_s0 (106449)

Formula C₆H₁₄O₃P

MW 165.15

InChIKey IGEWAEJJYVDGJS-QIERXGLLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.0068

PSA 56.34

MR 41.8663

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.93109

PM7_Total_Energy_ev -1991.30529

PM7_Electronic_Energy_ev -9543.03841

PM7_Dipole_Debye 7.75606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.167

PM7_LUMO_Energy_ev 5.031

PM7_COSMO_Area_square_ang 200.1

PM7_COSMO_Volue_cubic_ang 204.49

PM7_Electron_Affinity_ev -5.031

PM7_Ionization_Energy_ev 4.167

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev 0.432

PM7_Electronigativity_ev -0.432

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 0.02028962818003914

OPENEYE_Name isopropyl(propoxy)phosphinate

SMILES CCCOP(=O)(C(C)C)[O-]

Canonical_SMILES CCCO[P@](=O)(C(C)C)O

InChI 1/C6H15O3P/c1-4-5-9-10(7,8)6(2)3/h6H,4-5H2,1-3H3,(H,7,8)/p-1/fC6H14O3P/q-1

InChI_3D 1S/C6H15O3P/c1-4-5-9-10(7,8)6(2)3/h6H,4-5H2,1-3H3,(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(7,8)/F:m/E:m/rA:24cCCCCCCO-OOPHHHHHHHHHHHHHH/rB:;;s1;s4;s2s3;;;s5;s6s7d8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;-1,5,0;0,6,0;0,1,0;0,2,0;0,5,0;-1,4,0;1,4,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-1,4.5,0;-1,5.5,0;-1.5,5,0;.5,6,0;-.5,6,0;0,6.5,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,5,0;

Duplicates ChEBI192969_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192969_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192969_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192969_s0.sdf

Formula	C₆H₁₄O₃P
MW	165.15
InChIKey	IGEWAEJJYVDGJS-QIERXGLLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.0068
PSA	56.34
MR	41.8663
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.93109
PM7_Total_Energy_ev	-1991.30529
PM7_Electronic_Energy_ev	-9543.03841
PM7_Dipole_Debye	7.75606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.167
PM7_LUMO_Energy_ev	5.031
PM7_COSMO_Area_square_ang	200.1
PM7_COSMO_Volue_cubic_ang	204.49
PM7_Electron_Affinity_ev	-5.031
PM7_Ionization_Energy_ev	4.167
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	0.432
PM7_Electronigativity_ev	-0.432
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	0.02028962818003914
OPENEYE_Name	isopropyl(propoxy)phosphinate
SMILES	CCCOP(=O)(C(C)C)[O-]
Canonical_SMILES	CCCO[P@](=O)(C(C)C)O
InChI	1/C6H15O3P/c1-4-5-9-10(7,8)6(2)3/h6H,4-5H2,1-3H3,(H,7,8)/p-1/fC6H14O3P/q-1
InChI_3D	1S/C6H15O3P/c1-4-5-9-10(7,8)6(2)3/h6H,4-5H2,1-3H3,(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(7,8)/F:m/E:m/rA:24cCCCCCCO-OOPHHHHHHHHHHHHHH/rB:;;s1;s4;s2s3;;;s5;s6s7d8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;-1,5,0;0,6,0;0,1,0;0,2,0;0,5,0;-1,4,0;1,4,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-1,4.5,0;-1,5.5,0;-1.5,5,0;.5,6,0;-.5,6,0;0,6.5,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,5,0;
Duplicates	ChEBI192969_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192969_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192969_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192969_s0.sdf