CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111920_s0_p7 (13021)

Formula C₄H₁₂NO₂P

MW 137.12

InChIKey XYDCKPSWUYIZGR-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP -0.6686

PSA 88.41

MR 35.4704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.93769

PM7_Total_Energy_ev -1605.33437

PM7_Electronic_Energy_ev -7123.61399

PM7_Dipole_Debye 15.21869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.645

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 161.23

PM7_COSMO_Volue_cubic_ang 163.26

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 7.645

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -3.87

PM7_Electronigativity_ev 3.87

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 1.9836953642384105

OPENEYE_Name [(2~{R})-3-azaniumyl-2-methyl-propyl]phosphinate

SMILES CC(C[NH3+])CP(=O)[O-]

Canonical_SMILES C[C@H](C[NH3+])C[P@@H](=O)O

InChI 1/C4H12NO2P/c1-4(2-5)3-8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/f/h5H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:m/E:m/CRV:8.5/rA:20cCCCCN+OO-PHHHHHHHHHHHH/rB:;;s1s2s3;s2;;;s3d6s7;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;-1,1,0;1,1,0;0,1,0;-2,1,0;2,2,0;2,0,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,.5,0;-1,1.5,0;1,1.5,0;1,.5,0;0,1.5,0;-2,.5,0;-2,1.5,0;2.5,1,0;-2.5,1,0;

Duplicates CHEMBL111920_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111920_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111920_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111920_s0_p7.sdf

Formula	C₄H₁₂NO₂P
MW	137.12
InChIKey	XYDCKPSWUYIZGR-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	-0.6686
PSA	88.41
MR	35.4704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.93769
PM7_Total_Energy_ev	-1605.33437
PM7_Electronic_Energy_ev	-7123.61399
PM7_Dipole_Debye	15.21869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.645
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	161.23
PM7_COSMO_Volue_cubic_ang	163.26
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	7.645
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-3.87
PM7_Electronigativity_ev	3.87
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	1.9836953642384105
OPENEYE_Name	[(2~{R})-3-azaniumyl-2-methyl-propyl]phosphinate
SMILES	CC(C[NH3+])CP(=O)[O-]
Canonical_SMILES	C[C@H](C[NH3+])C[P@@H](=O)O
InChI	1/C4H12NO2P/c1-4(2-5)3-8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H12NO2P/c1-4(2-5)3-8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/p+1/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(6,7)/F:m/E:m/CRV:8.5/rA:20cCCCCN+OO-PHHHHHHHHHHHH/rB:;;s1s2s3;s2;;;s3d6s7;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;-1,1,0;1,1,0;0,1,0;-2,1,0;2,2,0;2,0,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,.5,0;-1,1.5,0;1,1.5,0;1,.5,0;0,1.5,0;-2,.5,0;-2,1.5,0;2.5,1,0;-2.5,1,0;
Duplicates	CHEMBL111920_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111920_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111920_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111920_s0_p7.sdf