CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02386_p0 (2651)

Formula C₅H₁₄NO₃P

MW 167.14

InChIKey HGCAUCAWEADMPM-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.1953

PSA 93.36

MR 39.8435

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.62786

PM7_Total_Energy_ev -2053.62621

PM7_Electronic_Energy_ev -9886.53451

PM7_Dipole_Debye 1.83572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev 0.382

PM7_COSMO_Area_square_ang 195.91

PM7_COSMO_Volue_cubic_ang 202.69

PM7_Electron_Affinity_ev -0.382

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 9.738

PM7_Global_Hardness_ev 4.869

PM7_Global_Softness_ev 0.20538098172109262

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.21725

PM7_Electrophilicity_ev 2.0674850071883344

OPENEYE_Name [(1~{R})-1-amino-3-methyl-butyl]phosphonic acid

SMILES CC(C)CC(N)P(=O)(O)O

Canonical_SMILES N[C@H](P(=O)(O)O)CC(C)C

InChI 1/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/f/h7-8H

InChI_3D 1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(7,8,9)/F:1,2,3,4,5,6,8,9,7,10/E:(1,2)(7,8)/rA:24cCCCCCNOOOPHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;;;;s5d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s8;s9;/rC:;1,1,0;0,2,0;0,1,0;0,3,0;-1,3,0;-1,4,0;1,4,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,1,0;.5,3,0;-1.25,2.567,0;-1.25,3.433,0;1.25,4.433,0;-.433,5.25,0;

Duplicates DB02386_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p0.sdf

Formula	C₅H₁₄NO₃P
MW	167.14
InChIKey	HGCAUCAWEADMPM-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.1953
PSA	93.36
MR	39.8435
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.62786
PM7_Total_Energy_ev	-2053.62621
PM7_Electronic_Energy_ev	-9886.53451
PM7_Dipole_Debye	1.83572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	0.382
PM7_COSMO_Area_square_ang	195.91
PM7_COSMO_Volue_cubic_ang	202.69
PM7_Electron_Affinity_ev	-0.382
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	9.738
PM7_Global_Hardness_ev	4.869
PM7_Global_Softness_ev	0.20538098172109262
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.21725
PM7_Electrophilicity_ev	2.0674850071883344
OPENEYE_Name	[(1~{R})-1-amino-3-methyl-butyl]phosphonic acid
SMILES	CC(C)CC(N)P(=O)(O)O
Canonical_SMILES	N[C@H](P(=O)(O)O)CC(C)C
InChI	1/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/f/h7-8H
InChI_3D	1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(7,8,9)/F:1,2,3,4,5,6,8,9,7,10/E:(1,2)(7,8)/rA:24cCCCCCNOOOPHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;;;;s5d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s8;s9;/rC:;1,1,0;0,2,0;0,1,0;0,3,0;-1,3,0;-1,4,0;1,4,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,1,0;.5,3,0;-1.25,2.567,0;-1.25,3.433,0;1.25,4.433,0;-.433,5.25,0;
Duplicates	DB02386_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p0.sdf