CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02907_p0_t1 (3186)

Formula C₂H₄NO₄P

MW 137.03

InChIKey MAPQTRKTYZBYRR-WPQCUJOENA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -0.155

PSA 100.42

MR 27.3908

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.23961

PM7_Total_Energy_ev -1843.79014

PM7_Electronic_Energy_ev -6370.60882

PM7_Dipole_Debye 6.98318

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.375

PM7_LUMO_Energy_ev 7.764

PM7_COSMO_Area_square_ang 143.55

PM7_COSMO_Volue_cubic_ang 133.04

PM7_Electron_Affinity_ev -7.764

PM7_Ionization_Energy_ev -0.375

PM7_Energy_Gap_ev 7.389

PM7_Global_Hardness_ev 3.6945

PM7_Global_Softness_ev 0.2706726214643389

PM7_Chemical_Potential_ev 4.0695

PM7_Electronigativity_ev -4.0695

PM7_Back_Donation_Energy_ev -0.923625

PM7_Electrophilicity_ev 2.241281668696711

OPENEYE_Name 2-iminoethyl phosphate

SMILES C(=N)COP(=O)([O-])[O-]

Canonical_SMILES N=CCOP(=O)(O)O

InChI 1/C2H6NO4P/c3-1-2-7-8(4,5)6/h1,3H,2H2,(H2,4,5,6)/p-2/fC2H4NO4P/q-2

InChI_3D 1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1,3H,2H2,(H2,4,5,6)/b3-1+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:m/E:m/rA:12nCCNO-O-OOPHHHH/rB:s1;w1;;;;s2;s4s5d6s7;s1;s2;s2;s3;/rC:;-.5,-.866,0;-.5,.866,0;-2,-3.4641,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;

Duplicates DB02907_p0_t1;DB02907_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t1.sdf

Formula	C₂H₄NO₄P
MW	137.03
InChIKey	MAPQTRKTYZBYRR-WPQCUJOENA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-0.155
PSA	100.42
MR	27.3908
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.23961
PM7_Total_Energy_ev	-1843.79014
PM7_Electronic_Energy_ev	-6370.60882
PM7_Dipole_Debye	6.98318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.375
PM7_LUMO_Energy_ev	7.764
PM7_COSMO_Area_square_ang	143.55
PM7_COSMO_Volue_cubic_ang	133.04
PM7_Electron_Affinity_ev	-7.764
PM7_Ionization_Energy_ev	-0.375
PM7_Energy_Gap_ev	7.389
PM7_Global_Hardness_ev	3.6945
PM7_Global_Softness_ev	0.2706726214643389
PM7_Chemical_Potential_ev	4.0695
PM7_Electronigativity_ev	-4.0695
PM7_Back_Donation_Energy_ev	-0.923625
PM7_Electrophilicity_ev	2.241281668696711
OPENEYE_Name	2-iminoethyl phosphate
SMILES	C(=N)COP(=O)([O-])[O-]
Canonical_SMILES	N=CCOP(=O)(O)O
InChI	1/C2H6NO4P/c3-1-2-7-8(4,5)6/h1,3H,2H2,(H2,4,5,6)/p-2/fC2H4NO4P/q-2
InChI_3D	1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1,3H,2H2,(H2,4,5,6)/b3-1+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:m/E:m/rA:12nCCNO-O-OOPHHHH/rB:s1;w1;;;;s2;s4s5d6s7;s1;s2;s2;s3;/rC:;-.5,-.866,0;-.5,.866,0;-2,-3.4641,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;
Duplicates	DB02907_p0_t1;DB02907_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02907_p0_t1.sdf