CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03053_p7 (3329)

Formula C₃H₇NO₃P

MW 136.07

InChIKey WKCJTSHOKDLADL-LNYWMBQONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.79

logP -1.1039

PSA 94.98

MR 29.4112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.6003

PM7_Total_Energy_ev -1710.81918

PM7_Electronic_Energy_ev -6751.55846

PM7_Dipole_Debye 10.70057

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.657

PM7_LUMO_Energy_ev 5.559

PM7_COSMO_Area_square_ang 142.04

PM7_COSMO_Volue_cubic_ang 139.91

PM7_Electron_Affinity_ev -5.559

PM7_Ionization_Energy_ev 3.657

PM7_Energy_Gap_ev 9.216

PM7_Global_Hardness_ev 4.608

PM7_Global_Softness_ev 0.2170138888888889

PM7_Chemical_Potential_ev 0.951

PM7_Electronigativity_ev -0.951

PM7_Back_Donation_Energy_ev -1.152

PM7_Electrophilicity_ev 0.0981337890625

OPENEYE_Name (1-phosphonatocyclopropyl)ammonium

SMILES C1CC1([NH3+])P(=O)([O-])[O-]

Canonical_SMILES [NH3+]C1(CC1)P(=O)(O)O

InChI 1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1/fC3H7NO3P/h4H/q-1

InChI_3D 1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(5,6,7)/F:m/E:m/rA:15nCCCN+O-OO-PHHHHHHH/rB:s1;s1s2;s3;;;;s3s5d6s7;s1;s1;s2;s2;s4;s4;s4;/rC:;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.1985,2.7589,0;2.4835,1.2263,0;2.6073,2.6351,0;1.841,1.9926,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;

Duplicates DB03053_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p7.sdf

Formula	C₃H₇NO₃P
MW	136.07
InChIKey	WKCJTSHOKDLADL-LNYWMBQONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.79
logP	-1.1039
PSA	94.98
MR	29.4112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.6003
PM7_Total_Energy_ev	-1710.81918
PM7_Electronic_Energy_ev	-6751.55846
PM7_Dipole_Debye	10.70057
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.657
PM7_LUMO_Energy_ev	5.559
PM7_COSMO_Area_square_ang	142.04
PM7_COSMO_Volue_cubic_ang	139.91
PM7_Electron_Affinity_ev	-5.559
PM7_Ionization_Energy_ev	3.657
PM7_Energy_Gap_ev	9.216
PM7_Global_Hardness_ev	4.608
PM7_Global_Softness_ev	0.2170138888888889
PM7_Chemical_Potential_ev	0.951
PM7_Electronigativity_ev	-0.951
PM7_Back_Donation_Energy_ev	-1.152
PM7_Electrophilicity_ev	0.0981337890625
OPENEYE_Name	(1-phosphonatocyclopropyl)ammonium
SMILES	C1CC1([NH3+])P(=O)([O-])[O-]
Canonical_SMILES	[NH3+]C1(CC1)P(=O)(O)O
InChI	1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1/fC3H7NO3P/h4H/q-1
InChI_3D	1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(5,6,7)/F:m/E:m/rA:15nCCCN+O-OO-PHHHHHHH/rB:s1;s1s2;s3;;;;s3s5d6s7;s1;s1;s2;s2;s4;s4;s4;/rC:;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.1985,2.7589,0;2.4835,1.2263,0;2.6073,2.6351,0;1.841,1.9926,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;
Duplicates	DB03053_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p7.sdf