CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI443725 (108742)

Formula C₄H₁₀NO₅P

MW 183.1

InChIKey GJXWDTUCERCKIX-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 0.0377

PSA 107.88

MR 36.5436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.63141

PM7_Total_Energy_ev -2465.96051

PM7_Electronic_Energy_ev -10859.45973

PM7_Dipole_Debye 4.93992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 200.87

PM7_COSMO_Volue_cubic_ang 199.36

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 9.835

PM7_Global_Hardness_ev 4.9175

PM7_Global_Softness_ev 0.20335536349771224

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.229375

PM7_Electrophilicity_ev 2.4457671835282158

OPENEYE_Name 3-[formyl(hydroxy)amino]propylphosphonic acid

SMILES C(=O)N(CCCP(=O)(O)O)O

Canonical_SMILES O=CN(CCCP(=O)(O)O)O

InChI 1/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)

AuxInfo 1/1/N:2,3,4,1,5,6,8,7,9,10,11/E:(8,9,10)/F:2,3,4,1,5,6,8,9,10,7,11/E:(8,9)/rA:21nCCCCNOOOOOPHHHHHHHHHH/rB:;s2;s2;s1s3;d1;;s5;;;s4d7s9s10;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;/rC:;.5,-2.5981,0;0,-1.7321,0;1,-3.4641,0;-.5,-.866,0;1,0,0;2.366,-3.8301,0;-1.5,-.866,0;.634,-4.8301,0;2,-5.1962,0;1.5,-4.3301,0;-.25,.433,0;.933,-2.3481,0;.067,-2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;1.433,-3.2141,0;.567,-3.7141,0;-1.75,-1.299,0;.634,-5.3301,0;2.5,-5.1962,0;

Duplicates ChEBI443725

mol2_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000443500-0000443749/ChEBI443725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000443500-0000443749/ChEBI443725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000443500-0000443749/ChEBI443725.sdf

Formula	C₄H₁₀NO₅P
MW	183.1
InChIKey	GJXWDTUCERCKIX-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	0.0377
PSA	107.88
MR	36.5436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.63141
PM7_Total_Energy_ev	-2465.96051
PM7_Electronic_Energy_ev	-10859.45973
PM7_Dipole_Debye	4.93992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	200.87
PM7_COSMO_Volue_cubic_ang	199.36
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	9.835
PM7_Global_Hardness_ev	4.9175
PM7_Global_Softness_ev	0.20335536349771224
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.229375
PM7_Electrophilicity_ev	2.4457671835282158
OPENEYE_Name	3-[formyl(hydroxy)amino]propylphosphonic acid
SMILES	C(=O)N(CCCP(=O)(O)O)O
Canonical_SMILES	O=CN(CCCP(=O)(O)O)O
InChI	1/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)
AuxInfo	1/1/N:2,3,4,1,5,6,8,7,9,10,11/E:(8,9,10)/F:2,3,4,1,5,6,8,9,10,7,11/E:(8,9)/rA:21nCCCCNOOOOOPHHHHHHHHHH/rB:;s2;s2;s1s3;d1;;s5;;;s4d7s9s10;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;/rC:;.5,-2.5981,0;0,-1.7321,0;1,-3.4641,0;-.5,-.866,0;1,0,0;2.366,-3.8301,0;-1.5,-.866,0;.634,-4.8301,0;2,-5.1962,0;1.5,-4.3301,0;-.25,.433,0;.933,-2.3481,0;.067,-2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;1.433,-3.2141,0;.567,-3.7141,0;-1.75,-1.299,0;.634,-5.3301,0;2.5,-5.1962,0;
Duplicates	ChEBI443725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000443500-0000443749/ChEBI443725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000443500-0000443749/ChEBI443725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000443500-0000443749/ChEBI443725.sdf