CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111675_s0_p0 (12741)

Formula C₄H₁₂NO₂P

MW 137.12

InChIKey RZRFDYWPDLJLMD-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 0.891

PSA 86.79

MR 34.2127

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.66455

PM7_Total_Energy_ev -1607.10437

PM7_Electronic_Energy_ev -6914.42138

PM7_Dipole_Debye 3.00893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev 0.121

PM7_COSMO_Area_square_ang 167.94

PM7_COSMO_Volue_cubic_ang 167.07

PM7_Electron_Affinity_ev -0.121

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 9.752

PM7_Global_Hardness_ev 4.876

PM7_Global_Softness_ev 0.20508613617719443

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.219

PM7_Electrophilicity_ev 2.3185013330598854

OPENEYE_Name [(1~{R})-3-amino-1-methyl-propyl]phosphinic acid

SMILES CC(CCN)P(=O)O

Canonical_SMILES C[C@@H]([P@@H](=O)O)CCN

InChI 1/C4H12NO2P/c1-4(2-3-5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H12NO2P/c1-4(2-3-5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/t4-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:1,2,3,4,5,7,6,8/CRV:8.5/rA:20cCCCCNOOPHHHHHHHHHHHH/rB:;s2;s1s2;s3;;;s4d6s7;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;1,1,0;2,1,0;0,1,0;3,1,0;-1,2,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;2,1.5,0;2,.5,0;-.5,1,0;3.25,1.433,0;3.25,.567,0;-.433,3.25,0;.5,2,0;

Duplicates CHEMBL111675_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p0.sdf

Formula	C₄H₁₂NO₂P
MW	137.12
InChIKey	RZRFDYWPDLJLMD-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	0.891
PSA	86.79
MR	34.2127
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.66455
PM7_Total_Energy_ev	-1607.10437
PM7_Electronic_Energy_ev	-6914.42138
PM7_Dipole_Debye	3.00893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	0.121
PM7_COSMO_Area_square_ang	167.94
PM7_COSMO_Volue_cubic_ang	167.07
PM7_Electron_Affinity_ev	-0.121
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	9.752
PM7_Global_Hardness_ev	4.876
PM7_Global_Softness_ev	0.20508613617719443
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.219
PM7_Electrophilicity_ev	2.3185013330598854
OPENEYE_Name	[(1~{R})-3-amino-1-methyl-propyl]phosphinic acid
SMILES	CC(CCN)P(=O)O
Canonical_SMILES	C[C@@H]([P@@H](=O)O)CCN
InChI	1/C4H12NO2P/c1-4(2-3-5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H12NO2P/c1-4(2-3-5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:1,2,3,4,5,7,6,8/CRV:8.5/rA:20cCCCCNOOPHHHHHHHHHHHH/rB:;s2;s1s2;s3;;;s4d6s7;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s7;s8;/rC:;1,1,0;2,1,0;0,1,0;3,1,0;-1,2,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;2,1.5,0;2,.5,0;-.5,1,0;3.25,1.433,0;3.25,.567,0;-.433,3.25,0;.5,2,0;
Duplicates	CHEMBL111675_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111675_s0_p0.sdf