CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02088_p7 (2347)

Formula C₅H₁₃NO₃P

MW 166.14

InChIKey NXTPDFMZKSLVRK-RNLPKPFINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

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 -0.53

logP -0.0777

PSA 94.98

MR 41.1012

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.75553

PM7_Total_Energy_ev -2039.64852

PM7_Electronic_Energy_ev -9597.16675

PM7_Dipole_Debye 12.9096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.796

PM7_LUMO_Energy_ev 5.455

PM7_COSMO_Area_square_ang 192.17

PM7_COSMO_Volue_cubic_ang 196.03

PM7_Electron_Affinity_ev -5.455

PM7_Ionization_Energy_ev 3.796

PM7_Energy_Gap_ev 9.251

PM7_Global_Hardness_ev 4.6255

PM7_Global_Softness_ev 0.21619284401686303

PM7_Chemical_Potential_ev 0.8295

PM7_Electronigativity_ev -0.8295

PM7_Back_Donation_Energy_ev -1.156375

PM7_Electrophilicity_ev 0.07437793211544698

OPENEYE_Name [(1~{R})-1-phosphonatopentyl]ammonium

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

Canonical_SMILES CCCC[C@@H](P(=O)(O)O)[NH3+]

InChI 1/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/p-1/fC5H13NO3P/h6H/q-1

InChI_3D 1S/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/p+1/t5-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(7,8,9)/F:m/E:m/rA:23cCCCCCN+OO-O-PHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;;;s5d7s8s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;1,4,0;1,5,0;-1,5,0;0,6,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;-.5,4,0;1,3.5,0;1,4.5,0;1.5,4,0;

Duplicates DB02088_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p7.sdf

Formula	C₅H₁₃NO₃P
MW	166.14
InChIKey	NXTPDFMZKSLVRK-RNLPKPFINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
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	-0.53
logP	-0.0777
PSA	94.98
MR	41.1012
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.75553
PM7_Total_Energy_ev	-2039.64852
PM7_Electronic_Energy_ev	-9597.16675
PM7_Dipole_Debye	12.9096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.796
PM7_LUMO_Energy_ev	5.455
PM7_COSMO_Area_square_ang	192.17
PM7_COSMO_Volue_cubic_ang	196.03
PM7_Electron_Affinity_ev	-5.455
PM7_Ionization_Energy_ev	3.796
PM7_Energy_Gap_ev	9.251
PM7_Global_Hardness_ev	4.6255
PM7_Global_Softness_ev	0.21619284401686303
PM7_Chemical_Potential_ev	0.8295
PM7_Electronigativity_ev	-0.8295
PM7_Back_Donation_Energy_ev	-1.156375
PM7_Electrophilicity_ev	0.07437793211544698
OPENEYE_Name	[(1~{R})-1-phosphonatopentyl]ammonium
SMILES	CCCCC([NH3+])P(=O)([O-])[O-]
Canonical_SMILES	CCCC[C@@H](P(=O)(O)O)[NH3+]
InChI	1/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/p-1/fC5H13NO3P/h6H/q-1
InChI_3D	1S/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/p+1/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(7,8,9)/F:m/E:m/rA:23cCCCCCN+OO-O-PHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;;;s5d7s8s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;1,4,0;1,5,0;-1,5,0;0,6,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;-.5,4,0;1,3.5,0;1,4.5,0;1.5,4,0;
Duplicates	DB02088_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p7.sdf