CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03484_s0_p0 (3765)

Formula C₅H₁₄NO₆P

MW 215.14

InChIKey JZNWSCPGTDBMEW-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.58

logP -0.8678

PSA 132.05

MR 43.1753

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.57869

PM7_Total_Energy_ev -2939.15953

PM7_Electronic_Energy_ev -15269.59391

PM7_Dipole_Debye 5.06187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 225.03

PM7_COSMO_Volue_cubic_ang 237.4

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 2.6297647716123405

OPENEYE_Name 2-aminoethyl [(2~{S})-2,3-dihydroxypropyl] hydrogen phosphate

SMILES C(COP(=O)(O)OCC(CO)O)N

Canonical_SMILES NCCO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/f/h9H

InChI_3D 1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13/E:(9,10)/F:1,2,3,4,5,6,8,9,10,7,11,12,13/rA:27cCCCCCNOOOOOOPHHHHHHHHHHHHHH/rB:s1;;;s3s4;s1;;s3;s5;;s2;s4;d7s10s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;s10;/rC:;1,0,0;3,-4,0;3,-2,0;3,-3,0;-1,0,0;3,1,0;3,-5,0;2,-3,0;4,0,0;2,0,0;3,-1,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;3.5,-4,0;2.5,-4,0;2.5,-2,0;3.5,-2,0;3.5,-3,0;-1.25,-.433,0;-1.25,.433,0;3.433,-5.25,0;1.75,-3.433,0;4.25,.433,0;

Duplicates DB03484_s0_p0;DB15872_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p0.sdf

Formula	C₅H₁₄NO₆P
MW	215.14
InChIKey	JZNWSCPGTDBMEW-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.58
logP	-0.8678
PSA	132.05
MR	43.1753
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.57869
PM7_Total_Energy_ev	-2939.15953
PM7_Electronic_Energy_ev	-15269.59391
PM7_Dipole_Debye	5.06187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	225.03
PM7_COSMO_Volue_cubic_ang	237.4
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	2.6297647716123405
OPENEYE_Name	2-aminoethyl [(2~{S})-2,3-dihydroxypropyl] hydrogen phosphate
SMILES	C(COP(=O)(O)OCC(CO)O)N
Canonical_SMILES	NCCO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/f/h9H
InChI_3D	1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13/E:(9,10)/F:1,2,3,4,5,6,8,9,10,7,11,12,13/rA:27cCCCCCNOOOOOOPHHHHHHHHHHHHHH/rB:s1;;;s3s4;s1;;s3;s5;;s2;s4;d7s10s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;s10;/rC:;1,0,0;3,-4,0;3,-2,0;3,-3,0;-1,0,0;3,1,0;3,-5,0;2,-3,0;4,0,0;2,0,0;3,-1,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;3.5,-4,0;2.5,-4,0;2.5,-2,0;3.5,-2,0;3.5,-3,0;-1.25,-.433,0;-1.25,.433,0;3.433,-5.25,0;1.75,-3.433,0;4.25,.433,0;
Duplicates	DB03484_s0_p0;DB15872_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p0.sdf