CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111890_s0_p0 (12982)

Formula C₆H₁₆NO₂P

MW 165.17

InChIKey FOYYKMGSECQQRD-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.7159

PSA 73.13

MR 43.4887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.63523

PM7_Total_Energy_ev -1907.2425

PM7_Electronic_Energy_ev -9379.45335

PM7_Dipole_Debye 2.81853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev 0.481

PM7_COSMO_Area_square_ang 210.72

PM7_COSMO_Volue_cubic_ang 211.73

PM7_Electron_Affinity_ev -0.481

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 9.741

PM7_Global_Hardness_ev 4.8705

PM7_Global_Softness_ev 0.2053177291859152

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.217625

PM7_Electrophilicity_ev 1.9780012575710912

OPENEYE_Name 3-aminopropyl(propyl)phosphinic acid

SMILES CCCP(=O)(CCCN)O

Canonical_SMILES CCC[P@](=O)(CCCN)O

InChI 1/C6H16NO2P/c1-2-5-10(8,9)6-3-4-7/h2-7H2,1H3,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(8,9)/F:1,2,3,4,5,6,7,9,8,10/rA:26cCCCCCCNOOPHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s4;;;s5s6d8s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;0,1,0;0,5,0;0,6,0;0,2,0;0,4,0;0,7,0;-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;-.5,6,0;.5,6,0;-.5,2,0;.5,2,0;.5,4,0;-.5,4,0;-.433,7.25,0;.433,7.25,0;1.25,3.433,0;

Duplicates CHEMBL111890_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p0.sdf

Formula	C₆H₁₆NO₂P
MW	165.17
InChIKey	FOYYKMGSECQQRD-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.7159
PSA	73.13
MR	43.4887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.63523
PM7_Total_Energy_ev	-1907.2425
PM7_Electronic_Energy_ev	-9379.45335
PM7_Dipole_Debye	2.81853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	0.481
PM7_COSMO_Area_square_ang	210.72
PM7_COSMO_Volue_cubic_ang	211.73
PM7_Electron_Affinity_ev	-0.481
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	9.741
PM7_Global_Hardness_ev	4.8705
PM7_Global_Softness_ev	0.2053177291859152
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.217625
PM7_Electrophilicity_ev	1.9780012575710912
OPENEYE_Name	3-aminopropyl(propyl)phosphinic acid
SMILES	CCCP(=O)(CCCN)O
Canonical_SMILES	CCC[P@](=O)(CCCN)O
InChI	1/C6H16NO2P/c1-2-5-10(8,9)6-3-4-7/h2-7H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H16NO2P/c1-2-5-10(8,9)6-3-4-7/h2-7H2,1H3,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(8,9)/F:1,2,3,4,5,6,7,9,8,10/rA:26cCCCCCCNOOPHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s4;;;s5s6d8s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;0,1,0;0,5,0;0,6,0;0,2,0;0,4,0;0,7,0;-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;-.5,6,0;.5,6,0;-.5,2,0;.5,2,0;.5,4,0;-.5,4,0;-.433,7.25,0;.433,7.25,0;1.25,3.433,0;
Duplicates	CHEMBL111890_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111890_s0_p0.sdf