CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111890_s0_p7 (12983)

Formula C₆H₁₆NO₂P

MW 165.17

InChIKey FOYYKMGSECQQRD-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

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 0.05

logP 0.2988

PSA 74.75

MR 44.7464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.46986

PM7_Total_Energy_ev -1905.90311

PM7_Electronic_Energy_ev -9847.66664

PM7_Dipole_Debye 4.89736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev 1.912

PM7_COSMO_Area_square_ang 196.37

PM7_COSMO_Volue_cubic_ang 201.48

PM7_Electron_Affinity_ev -1.912

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -3.304

PM7_Electronigativity_ev 3.304

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 1.046435582822086

OPENEYE_Name 3-azaniumylpropyl(propyl)phosphinate

SMILES CCCP(=O)(CCC[NH3+])[O-]

Canonical_SMILES CCC[P@](=O)(CCC[NH3+])O

InChI 1/C6H16NO2P/c1-2-5-10(8,9)6-3-4-7/h2-7H2,1H3,(H,8,9)/f/h7H

InChI_3D 1S/C6H16NO2P/c1-2-5-10(8,9)6-3-4-7/h2-7H2,1H3,(H,8,9)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(8,9)/F:m/E:m/rA:26cCCCCCCN+OO-PHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s4;;;s5s6d8s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;0,1,0;0,5,0;0,6,0;0,2,0;0,4,0;1,6,0;-1,3,0;1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;.5,5,0;-.5,5,0;0,6.5,0;-.5,6,0;-.5,2,0;.5,2,0;.5,4,0;-.5,4,0;1,6.5,0;1,5.5,0;1.5,6,0;

Duplicates CHEMBL111890_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p7.sdf

Formula	C₆H₁₆NO₂P
MW	165.17
InChIKey	FOYYKMGSECQQRD-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
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	0.05
logP	0.2988
PSA	74.75
MR	44.7464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.46986
PM7_Total_Energy_ev	-1905.90311
PM7_Electronic_Energy_ev	-9847.66664
PM7_Dipole_Debye	4.89736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	1.912
PM7_COSMO_Area_square_ang	196.37
PM7_COSMO_Volue_cubic_ang	201.48
PM7_Electron_Affinity_ev	-1.912
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-3.304
PM7_Electronigativity_ev	3.304
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	1.046435582822086
OPENEYE_Name	3-azaniumylpropyl(propyl)phosphinate
SMILES	CCCP(=O)(CCC[NH3+])[O-]
Canonical_SMILES	CCC[P@](=O)(CCC[NH3+])O
InChI	1/C6H16NO2P/c1-2-5-10(8,9)6-3-4-7/h2-7H2,1H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H16NO2P/c1-2-5-10(8,9)6-3-4-7/h2-7H2,1H3,(H,8,9)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(8,9)/F:m/E:m/rA:26cCCCCCCN+OO-PHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s4;;;s5s6d8s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;0,1,0;0,5,0;0,6,0;0,2,0;0,4,0;1,6,0;-1,3,0;1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;.5,5,0;-.5,5,0;0,6.5,0;-.5,6,0;-.5,2,0;.5,2,0;.5,4,0;-.5,4,0;1,6.5,0;1,5.5,0;1.5,6,0;
Duplicates	CHEMBL111890_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p7.sdf