CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02364_p0 (2627)

Formula C₇H₁₆NO₆P

MW 241.18

InChIKey MOFCKRBDMJNCOC-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.21

logP 1.2963

PSA 117.89

MR 52.1607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.66495

PM7_Total_Energy_ev -3211.95768

PM7_Electronic_Energy_ev -18472.39848

PM7_Dipole_Debye 1.22344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.941

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 252.39

PM7_COSMO_Volue_cubic_ang 277.25

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.941

PM7_Energy_Gap_ev 9.359

PM7_Global_Hardness_ev 4.6795

PM7_Global_Softness_ev 0.21369804466289133

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -1.169875

PM7_Electrophilicity_ev 2.9579423282401964

OPENEYE_Name (2~{S})-2-amino-3-diethoxyphosphoryloxy-propanoic acid

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

Canonical_SMILES CCOP(=O)(OCC)OC[C@@H](C(=O)O)N

InChI 1/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,11,10,12,13,14,15/E:(1,2)(3,4)(9,10)(12,13)/F:2,3,4,5,6,7,1,8,11,9,10,12,13,14,15/E:(1,2)(3,4)(12,13)/rA:31cCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s1s6;s7;d1;;s1;s4;s5;s6;d10s12s13s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;/rC:;.5981,-4.9641,0;3.5981,.2321,0;1.0981,-4.0981,0;3.0981,-.634,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;1.0311,-5.2141,0;.1651,-4.7141,0;.3481,-5.3971,0;3.1651,.4821,0;4.0311,-.0179,0;3.8481,.6651,0;.6651,-3.8481,0;1.5311,-4.3481,0;3.5311,-.884,0;2.6651,-.384,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates DB02364_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p0.sdf

Formula	C₇H₁₆NO₆P
MW	241.18
InChIKey	MOFCKRBDMJNCOC-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.21
logP	1.2963
PSA	117.89
MR	52.1607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.66495
PM7_Total_Energy_ev	-3211.95768
PM7_Electronic_Energy_ev	-18472.39848
PM7_Dipole_Debye	1.22344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.941
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	252.39
PM7_COSMO_Volue_cubic_ang	277.25
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.941
PM7_Energy_Gap_ev	9.359
PM7_Global_Hardness_ev	4.6795
PM7_Global_Softness_ev	0.21369804466289133
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-1.169875
PM7_Electrophilicity_ev	2.9579423282401964
OPENEYE_Name	(2~{S})-2-amino-3-diethoxyphosphoryloxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(OCC)OCC)N)O
Canonical_SMILES	CCOP(=O)(OCC)OC[C@@H](C(=O)O)N
InChI	1/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,11,10,12,13,14,15/E:(1,2)(3,4)(9,10)(12,13)/F:2,3,4,5,6,7,1,8,11,9,10,12,13,14,15/E:(1,2)(3,4)(12,13)/rA:31cCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s1s6;s7;d1;;s1;s4;s5;s6;d10s12s13s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;/rC:;.5981,-4.9641,0;3.5981,.2321,0;1.0981,-4.0981,0;3.0981,-.634,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;1.0311,-5.2141,0;.1651,-4.7141,0;.3481,-5.3971,0;3.1651,.4821,0;4.0311,-.0179,0;3.8481,.6651,0;.6651,-3.8481,0;1.5311,-4.3481,0;3.5311,-.884,0;2.6651,-.384,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	DB02364_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p0.sdf