CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03053_p0 (3328)

Formula C₃H₇NO₃P

MW 136.07

InChIKey WKCJTSHOKDLADL-VSMYNRBTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP 0.3132

PSA 93.36

MR 28.1535

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.25264

PM7_Total_Energy_ev -1713.59542

PM7_Electronic_Energy_ev -6588.77274

PM7_Dipole_Debye 3.12011

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.277

PM7_LUMO_Energy_ev 4.976

PM7_COSMO_Area_square_ang 148.75

PM7_COSMO_Volue_cubic_ang 146.95

PM7_Electron_Affinity_ev -4.976

PM7_Ionization_Energy_ev 4.277

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev 0.3495

PM7_Electronigativity_ev -0.3495

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 0.013201150978061169

OPENEYE_Name (1-aminocyclopropyl)-hydroxy-phosphinate

SMILES C1CC1(N)P(=O)([O-])O

Canonical_SMILES NC1(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/h5H/q-1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(5,6,7)/F:1,2,3,4,7,5,6,8/E:(1,2)(6,7)/rA:15cCCCNO-OOPHHHHHHH/rB:s1;s1s2;s3;;;;s3s5d6s7;s1;s1;s2;s2;s4;s4;s7;/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;-.7361,1.3395,0;-.1796,2.0031,0;2.5206,3.1275,0;

Duplicates DB03053_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p0.sdf

Formula	C₃H₇NO₃P
MW	136.07
InChIKey	WKCJTSHOKDLADL-VSMYNRBTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	0.3132
PSA	93.36
MR	28.1535
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.25264
PM7_Total_Energy_ev	-1713.59542
PM7_Electronic_Energy_ev	-6588.77274
PM7_Dipole_Debye	3.12011
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.277
PM7_LUMO_Energy_ev	4.976
PM7_COSMO_Area_square_ang	148.75
PM7_COSMO_Volue_cubic_ang	146.95
PM7_Electron_Affinity_ev	-4.976
PM7_Ionization_Energy_ev	4.277
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	0.3495
PM7_Electronigativity_ev	-0.3495
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	0.013201150978061169
OPENEYE_Name	(1-aminocyclopropyl)-hydroxy-phosphinate
SMILES	C1CC1(N)P(=O)([O-])O
Canonical_SMILES	NC1(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/h5H/q-1
InChI_3D	1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(5,6,7)/F:1,2,3,4,7,5,6,8/E:(1,2)(6,7)/rA:15cCCCNO-OOPHHHHHHH/rB:s1;s1s2;s3;;;;s3s5d6s7;s1;s1;s2;s2;s4;s4;s7;/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;-.7361,1.3395,0;-.1796,2.0031,0;2.5206,3.1275,0;
Duplicates	DB03053_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03053_p0.sdf