CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109375_s0_p7 (10065)

Formula C₄H₁₀NO₂P

MW 135.1

InChIKey FZCMREWADROMJN-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

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 -1

logP -0.3578

PSA 74.75

MR 34.6584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.42701

PM7_Total_Energy_ev -1577.40271

PM7_Electronic_Energy_ev -6346.39517

PM7_Dipole_Debye 18.44965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.452

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 167.72

PM7_COSMO_Volue_cubic_ang 161.52

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 7.452

PM7_Energy_Gap_ev 6.564

PM7_Global_Hardness_ev 3.282

PM7_Global_Softness_ev 0.30469226081657524

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -0.8205

PM7_Electrophilicity_ev 2.649131627056673

OPENEYE_Name [(~{E})-3-azaniumylprop-1-enyl]-methyl-phosphinate

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

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

InChI 1/C4H10NO2P/c1-8(6,7)4-2-3-5/h2,4H,3,5H2,1H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H10NO2P/c1-8(6,7)4-2-3-5/h2,4H,3,5H2,1H3,(H,6,7)/p+1/b4-2+

AuxInfo 1/1/N:3,1,4,2,5,6,7,8/E:(6,7)/F:m/E:m/rA:18cCCCCN+OO-PHHHHHHHHHH/rB:w1;;s1;s4;;;s2s3d6s7;s1;s2;s3;s3;s3;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;.5,-2.5981,0;-.5,.866,0;-1,1.7321,0;-.866,-2.2321,0;.866,-1.2321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates CHEMBL109375_s0_p7;CHEMBL430510_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p7.sdf

Formula	C₄H₁₀NO₂P
MW	135.1
InChIKey	FZCMREWADROMJN-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
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	-1
logP	-0.3578
PSA	74.75
MR	34.6584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.42701
PM7_Total_Energy_ev	-1577.40271
PM7_Electronic_Energy_ev	-6346.39517
PM7_Dipole_Debye	18.44965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.452
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	167.72
PM7_COSMO_Volue_cubic_ang	161.52
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	7.452
PM7_Energy_Gap_ev	6.564
PM7_Global_Hardness_ev	3.282
PM7_Global_Softness_ev	0.30469226081657524
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-0.8205
PM7_Electrophilicity_ev	2.649131627056673
OPENEYE_Name	[(~{E})-3-azaniumylprop-1-enyl]-methyl-phosphinate
SMILES	C(=CP(=O)(C)[O-])C[NH3+]
Canonical_SMILES	[NH3+]C/C=C/[P@](=O)(O)C
InChI	1/C4H10NO2P/c1-8(6,7)4-2-3-5/h2,4H,3,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H10NO2P/c1-8(6,7)4-2-3-5/h2,4H,3,5H2,1H3,(H,6,7)/p+1/b4-2+
AuxInfo	1/1/N:3,1,4,2,5,6,7,8/E:(6,7)/F:m/E:m/rA:18cCCCCN+OO-PHHHHHHHHHH/rB:w1;;s1;s4;;;s2s3d6s7;s1;s2;s3;s3;s3;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;.5,-2.5981,0;-.5,.866,0;-1,1.7321,0;-.866,-2.2321,0;.866,-1.2321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	CHEMBL109375_s0_p7;CHEMBL430510_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p7.sdf