CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109752_s0_p7 (10502)

Formula C₉H₁₄NO₂P

MW 199.19

InChIKey UQSUKRWHUNWKRZ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

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 0.32

logP 0.4791

PSA 88.41

MR 55.1504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.56738

PM7_Total_Energy_ev -2246.9265

PM7_Electronic_Energy_ev -12853.04436

PM7_Dipole_Debye 4.65424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev 0.072

PM7_COSMO_Area_square_ang 210.52

PM7_COSMO_Volue_cubic_ang 228.55

PM7_Electron_Affinity_ev -0.072

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 2.185824149961236

OPENEYE_Name [(2~{S})-3-azaniumyl-2-phenyl-propyl]phosphinate

SMILES c1ccc(cc1)C(C[NH3+])CP(=O)[O-]

Canonical_SMILES [NH3+]C[C@H](c1ccccc1)C[P@H](=O)O

InChI 1/C9H14NO2P/c10-6-9(7-13(11)12)8-4-2-1-3-5-8/h1-5,9,13H,6-7,10H2,(H,11,12)/f/h10H

InChI_3D 1S/C9H14NO2P/c10-6-9(7-13(11)12)8-4-2-1-3-5-8/h1-5,9,13H,6-7,10H2,(H,11,12)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,13/E:(2,3)(4,5)(11,12)/F:m/E:m/CRV:13.5/rA:27cCCCCCCCCCN+OO-PHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s7;;;s8d11s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s13;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;0,4.0104,0;0,3.0104,0;-2,3.0104,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;0,5.5104,0;-2.5,3.0104,0;

Duplicates CHEMBL109752_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p7.sdf

Formula	C₉H₁₄NO₂P
MW	199.19
InChIKey	UQSUKRWHUNWKRZ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
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	0.32
logP	0.4791
PSA	88.41
MR	55.1504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.56738
PM7_Total_Energy_ev	-2246.9265
PM7_Electronic_Energy_ev	-12853.04436
PM7_Dipole_Debye	4.65424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	0.072
PM7_COSMO_Area_square_ang	210.52
PM7_COSMO_Volue_cubic_ang	228.55
PM7_Electron_Affinity_ev	-0.072
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	2.185824149961236
OPENEYE_Name	[(2~{S})-3-azaniumyl-2-phenyl-propyl]phosphinate
SMILES	c1ccc(cc1)C(C[NH3+])CP(=O)[O-]
Canonical_SMILES	[NH3+]C[C@H](c1ccccc1)C[P@H](=O)O
InChI	1/C9H14NO2P/c10-6-9(7-13(11)12)8-4-2-1-3-5-8/h1-5,9,13H,6-7,10H2,(H,11,12)/f/h10H
InChI_3D	1S/C9H14NO2P/c10-6-9(7-13(11)12)8-4-2-1-3-5-8/h1-5,9,13H,6-7,10H2,(H,11,12)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,13/E:(2,3)(4,5)(11,12)/F:m/E:m/CRV:13.5/rA:27cCCCCCCCCCN+OO-PHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s7;;;s8d11s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s13;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;0,4.0104,0;0,3.0104,0;-2,3.0104,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;0,5.5104,0;-2.5,3.0104,0;
Duplicates	CHEMBL109752_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p7.sdf