CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03484_s0_p7 (3766)

Formula C₅H₁₄NO₆P

MW 215.14

InChIKey JZNWSCPGTDBMEW-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.24

logP -2.2849

PSA 133.67

MR 44.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.37722

PM7_Total_Energy_ev -2938.47323

PM7_Electronic_Energy_ev -15405.83388

PM7_Dipole_Debye 7.65655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev 0.852

PM7_COSMO_Area_square_ang 218.72

PM7_COSMO_Volue_cubic_ang 227.81

PM7_Electron_Affinity_ev -0.852

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 9.725

PM7_Global_Hardness_ev 4.8625

PM7_Global_Softness_ev 0.20565552699228792

PM7_Chemical_Potential_ev -4.0105

PM7_Electronigativity_ev 4.0105

PM7_Back_Donation_Energy_ev -1.215625

PM7_Electrophilicity_ev 1.653893084832905

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

SMILES C(COP(=O)([O-])OCC(CO)O)[NH3+]

Canonical_SMILES OC[C@@H](CO[P@@](=O)(OCC[NH3+])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/h6H

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)/p+1/t5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13/E:(9,10)/F:m/E:m/rA:27cCCCCCN+OOOO-OOPHHHHHHHHHHHHHH/rB:s1;;;s3s4;s1;;s3;s5;;s2;s4;d7s10s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;s6;/rC:;-1,0,0;-7,0,0;-5,0,0;-6,0,0;1,0,0;-3,1,0;-8,0,0;-6,1,0;-3,-1,0;-2,0,0;-4,0,0;-3,0,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;-7,-.5,0;-7,.5,0;-5,.5,0;-5,-.5,0;-6,-.5,0;1,.5,0;1.5,0,0;-8.25,-.433,0;-6.433,1.25,0;1,-.5,0;

Duplicates DB03484_s0_p7;DB15872_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p7.sdf

Formula	C₅H₁₄NO₆P
MW	215.14
InChIKey	JZNWSCPGTDBMEW-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.24
logP	-2.2849
PSA	133.67
MR	44.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.37722
PM7_Total_Energy_ev	-2938.47323
PM7_Electronic_Energy_ev	-15405.83388
PM7_Dipole_Debye	7.65655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	0.852
PM7_COSMO_Area_square_ang	218.72
PM7_COSMO_Volue_cubic_ang	227.81
PM7_Electron_Affinity_ev	-0.852
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	9.725
PM7_Global_Hardness_ev	4.8625
PM7_Global_Softness_ev	0.20565552699228792
PM7_Chemical_Potential_ev	-4.0105
PM7_Electronigativity_ev	4.0105
PM7_Back_Donation_Energy_ev	-1.215625
PM7_Electrophilicity_ev	1.653893084832905
OPENEYE_Name	2-azaniumylethyl [(2~{S})-2,3-dihydroxypropyl] phosphate
SMILES	C(COP(=O)([O-])OCC(CO)O)[NH3+]
Canonical_SMILES	OC[C@@H](CO[P@@](=O)(OCC[NH3+])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/h6H
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)/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13/E:(9,10)/F:m/E:m/rA:27cCCCCCN+OOOO-OOPHHHHHHHHHHHHHH/rB:s1;;;s3s4;s1;;s3;s5;;s2;s4;d7s10s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;s6;/rC:;-1,0,0;-7,0,0;-5,0,0;-6,0,0;1,0,0;-3,1,0;-8,0,0;-6,1,0;-3,-1,0;-2,0,0;-4,0,0;-3,0,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;-7,-.5,0;-7,.5,0;-5,.5,0;-5,-.5,0;-6,-.5,0;1,.5,0;1.5,0,0;-8.25,-.433,0;-6.433,1.25,0;1,-.5,0;
Duplicates	DB03484_s0_p7;DB15872_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03484_s0_p7.sdf