CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112248_s0_p0 (13413)

Formula C₄H₁₃N₂O₂P

MW 152.13

InChIKey OXYYFALHJULFJL-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

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 -0.69

logP 0.9224

PSA 99.15

MR 36.5821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.44879

PM7_Total_Energy_ev -1806.54007

PM7_Electronic_Energy_ev -8128.13057

PM7_Dipole_Debye 4.06481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev 0.287

PM7_COSMO_Area_square_ang 185.84

PM7_COSMO_Volue_cubic_ang 184.37

PM7_Electron_Affinity_ev -0.287

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 9.591

PM7_Global_Hardness_ev 4.7955

PM7_Global_Softness_ev 0.20852882911062454

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.198875

PM7_Electrophilicity_ev 2.1193381555625064

OPENEYE_Name aminomethyl(3-aminopropyl)phosphinic acid

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

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

InChI 1/C4H13N2O2P/c5-2-1-3-9(7,8)4-6/h1-6H2,(H,7,8)/f/h7H

InChI_3D 1S/C4H13N2O2P/c5-2-1-3-9(7,8)4-6/h1-6H2,(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(7,8)/F:1,2,3,4,5,6,8,7,9/rA:22cCCCCNNOOPHHHHHHHHHHHHH/rB:s1;s1;;s2;s4;;;s3s4d7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;-1,0,0;-3,0,0;2,0,0;-4,0,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;2.25,.433,0;2.25,-.433,0;-4.25,-.433,0;-4.25,.433,0;-2.433,1.25,0;

Duplicates CHEMBL112248_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p0.sdf

Formula	C₄H₁₃N₂O₂P
MW	152.13
InChIKey	OXYYFALHJULFJL-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
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	-0.69
logP	0.9224
PSA	99.15
MR	36.5821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.44879
PM7_Total_Energy_ev	-1806.54007
PM7_Electronic_Energy_ev	-8128.13057
PM7_Dipole_Debye	4.06481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	0.287
PM7_COSMO_Area_square_ang	185.84
PM7_COSMO_Volue_cubic_ang	184.37
PM7_Electron_Affinity_ev	-0.287
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	9.591
PM7_Global_Hardness_ev	4.7955
PM7_Global_Softness_ev	0.20852882911062454
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.198875
PM7_Electrophilicity_ev	2.1193381555625064
OPENEYE_Name	aminomethyl(3-aminopropyl)phosphinic acid
SMILES	C(CN)CP(=O)(CN)O
Canonical_SMILES	NCCC[P@@](=O)(CN)O
InChI	1/C4H13N2O2P/c5-2-1-3-9(7,8)4-6/h1-6H2,(H,7,8)/f/h7H
InChI_3D	1S/C4H13N2O2P/c5-2-1-3-9(7,8)4-6/h1-6H2,(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(7,8)/F:1,2,3,4,5,6,8,7,9/rA:22cCCCCNNOOPHHHHHHHHHHHHH/rB:s1;s1;;s2;s4;;;s3s4d7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;-1,0,0;-3,0,0;2,0,0;-4,0,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;2.25,.433,0;2.25,-.433,0;-4.25,-.433,0;-4.25,.433,0;-2.433,1.25,0;
Duplicates	CHEMBL112248_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p0.sdf