CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111858_s0_p0 (12949)

Formula C₅H₁₅N₂O₂P

MW 166.16

InChIKey BYVZTECKEWPHLD-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.9649

PSA 99.15

MR 41.3891

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.25131

PM7_Total_Energy_ev -1956.72661

PM7_Electronic_Energy_ev -9430.86247

PM7_Dipole_Debye 2.80595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev 0.387

PM7_COSMO_Area_square_ang 206.97

PM7_COSMO_Volue_cubic_ang 207.39

PM7_Electron_Affinity_ev -0.387

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 2.0641219593554347

OPENEYE_Name 2-aminoethyl(3-aminopropyl)phosphinic acid

SMILES C(CN)CP(=O)(CCN)O

Canonical_SMILES NCCC[P@](=O)(CCN)O

InChI 1/C5H15N2O2P/c6-2-1-4-10(8,9)5-3-7/h1-7H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H15N2O2P/c6-2-1-4-10(8,9)5-3-7/h1-7H2,(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:25cCCCCCNNOOPHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;;;s4s5d8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;-4,0,0;-1,0,0;-3,0,0;2,0,0;-5,0,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-4,-.5,0;-4,.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;2.25,.433,0;2.25,-.433,0;-5.25,-.433,0;-5.25,.433,0;-2.433,1.25,0;

Duplicates CHEMBL111858_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p0.sdf

Formula	C₅H₁₅N₂O₂P
MW	166.16
InChIKey	BYVZTECKEWPHLD-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.9649
PSA	99.15
MR	41.3891
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.25131
PM7_Total_Energy_ev	-1956.72661
PM7_Electronic_Energy_ev	-9430.86247
PM7_Dipole_Debye	2.80595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	0.387
PM7_COSMO_Area_square_ang	206.97
PM7_COSMO_Volue_cubic_ang	207.39
PM7_Electron_Affinity_ev	-0.387
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	2.0641219593554347
OPENEYE_Name	2-aminoethyl(3-aminopropyl)phosphinic acid
SMILES	C(CN)CP(=O)(CCN)O
Canonical_SMILES	NCCC[P@](=O)(CCN)O
InChI	1/C5H15N2O2P/c6-2-1-4-10(8,9)5-3-7/h1-7H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H15N2O2P/c6-2-1-4-10(8,9)5-3-7/h1-7H2,(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:25cCCCCCNNOOPHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;;;s4s5d8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;-4,0,0;-1,0,0;-3,0,0;2,0,0;-5,0,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-4,-.5,0;-4,.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;2.25,.433,0;2.25,-.433,0;-5.25,-.433,0;-5.25,.433,0;-2.433,1.25,0;
Duplicates	CHEMBL111858_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p0.sdf