CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190720 (104624)

Formula C₄H₁₀NO₄P

MW 167.1

InChIKey ACVGHZIZZPJLSQ-JYGMYEITNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -0.3089

PSA 96.44

MR 35.3308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.64914

PM7_Total_Energy_ev -2172.61201

PM7_Electronic_Energy_ev -9481.81273

PM7_Dipole_Debye 2.90909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev 0.443

PM7_COSMO_Area_square_ang 184.62

PM7_COSMO_Volue_cubic_ang 185.48

PM7_Electron_Affinity_ev -0.443

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 10.233

PM7_Global_Hardness_ev 5.1165

PM7_Global_Softness_ev 0.1954461057363432

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.279125

PM7_Electrophilicity_ev 2.1344280514023257

OPENEYE_Name 2-acetamidoethylphosphonic acid

SMILES C(=O)(C)NCCP(=O)(O)O

Canonical_SMILES CC(=O)NCCP(=O)(O)O

InChI 1/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9,10/E:(7,8,9)/F:2,3,4,1,5,6,8,9,7,10/E:(7,8)/rA:20nCCCCNOOOOPHHHHHHHHHH/rB:s1;;s3;s1s3;d1;;;;s4d7s8s9;s2;s2;s2;s3;s3;s4;s4;s5;s8;s9;/rC:;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;-.5,.866,0;1,0,0;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1,.866,0;2.299,3.2141,0;1.25,4.7631,0;

Duplicates ChEBI190720

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190720.sdf

Formula	C₄H₁₀NO₄P
MW	167.1
InChIKey	ACVGHZIZZPJLSQ-JYGMYEITNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-0.3089
PSA	96.44
MR	35.3308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.64914
PM7_Total_Energy_ev	-2172.61201
PM7_Electronic_Energy_ev	-9481.81273
PM7_Dipole_Debye	2.90909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	0.443
PM7_COSMO_Area_square_ang	184.62
PM7_COSMO_Volue_cubic_ang	185.48
PM7_Electron_Affinity_ev	-0.443
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	10.233
PM7_Global_Hardness_ev	5.1165
PM7_Global_Softness_ev	0.1954461057363432
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.279125
PM7_Electrophilicity_ev	2.1344280514023257
OPENEYE_Name	2-acetamidoethylphosphonic acid
SMILES	C(=O)(C)NCCP(=O)(O)O
Canonical_SMILES	CC(=O)NCCP(=O)(O)O
InChI	1/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9,10/E:(7,8,9)/F:2,3,4,1,5,6,8,9,7,10/E:(7,8)/rA:20nCCCCNOOOOPHHHHHHHHHH/rB:s1;;s3;s1s3;d1;;;;s4d7s8s9;s2;s2;s2;s3;s3;s4;s4;s5;s8;s9;/rC:;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;-.5,.866,0;1,0,0;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1,.866,0;2.299,3.2141,0;1.25,4.7631,0;
Duplicates	ChEBI190720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190720.sdf