CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02088_p0 (2346)

Formula C₅H₁₄NO₃P

MW 167.14

InChIKey NXTPDFMZKSLVRK-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 6

Unbranched_Chain 4

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 0.8

logP 1.3394

PSA 93.36

MR 39.8435

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.93661

PM7_Total_Energy_ev -2053.54774

PM7_Electronic_Energy_ev -9797.30054

PM7_Dipole_Debye 1.19939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev 0.321

PM7_COSMO_Area_square_ang 196.21

PM7_COSMO_Volue_cubic_ang 200.34

PM7_Electron_Affinity_ev -0.321

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 9.674

PM7_Global_Hardness_ev 4.837

PM7_Global_Softness_ev 0.20673971469919372

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -1.20925

PM7_Electrophilicity_ev 2.10815133347116

OPENEYE_Name [(1~{R})-1-aminopentyl]phosphonic acid

SMILES CCCCC(N)P(=O)(O)O

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

InChI 1/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/f/h7-8H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(7,8,9)/F:1,2,3,4,5,6,8,9,7,10/E:(7,8)/rA:24cCCCCCNOOOPHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;;;s5d7s8s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;/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;-1.25,3.567,0;-1.25,4.433,0;1.25,5.433,0;-.433,6.25,0;

Duplicates DB02088_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p0.sdf

Formula	C₅H₁₄NO₃P
MW	167.14
InChIKey	NXTPDFMZKSLVRK-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	6
Unbranched_Chain	4
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	0.8
logP	1.3394
PSA	93.36
MR	39.8435
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.93661
PM7_Total_Energy_ev	-2053.54774
PM7_Electronic_Energy_ev	-9797.30054
PM7_Dipole_Debye	1.19939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	0.321
PM7_COSMO_Area_square_ang	196.21
PM7_COSMO_Volue_cubic_ang	200.34
PM7_Electron_Affinity_ev	-0.321
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	9.674
PM7_Global_Hardness_ev	4.837
PM7_Global_Softness_ev	0.20673971469919372
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-1.20925
PM7_Electrophilicity_ev	2.10815133347116
OPENEYE_Name	[(1~{R})-1-aminopentyl]phosphonic acid
SMILES	CCCCC(N)P(=O)(O)O
Canonical_SMILES	CCCC[C@@H](P(=O)(O)O)N
InChI	1/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/f/h7-8H
InChI_3D	1S/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(7,8,9)/F:1,2,3,4,5,6,8,9,7,10/E:(7,8)/rA:24cCCCCCNOOOPHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;;;s5d7s8s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;/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;-1.25,3.567,0;-1.25,4.433,0;1.25,5.433,0;-.433,6.25,0;
Duplicates	DB02088_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02088_p0.sdf