CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02364_p7 (2628)

Formula C₇H₁₆NO₆P

MW 241.18

InChIKey MOFCKRBDMJNCOC-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

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 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.5

logP -0.1208

PSA 119.51

MR 53.4184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.5237

PM7_Total_Energy_ev -3211.26672

PM7_Electronic_Energy_ev -18258.10269

PM7_Dipole_Debye 8.75306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 259.01

PM7_COSMO_Volue_cubic_ang 274.81

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -5.2015

PM7_Electronigativity_ev 5.2015

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 3.238252812687014

OPENEYE_Name (2~{S})-2-azaniumyl-3-diethoxyphosphoryloxy-propanoate

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

Canonical_SMILES CCOP(=O)(OCC)OC[C@@H](C(=O)O)[NH3+]

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/h8H

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)/p+1/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:m/E:m/rA:31cCCCCCCCN+OOO-OOOPHHHHHHHHHHHHHHHH/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;s8;/rC:;-1.5981,3.2321,0;-4.5981,-1.9641,0;-2.0981,2.366,0;-4.0981,-1.0981,0;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-3.9641,1.134,0;-.5,.866,0;-2.5981,1.5,0;-3.5981,-.2321,0;-2.2321,.134,0;-3.0981,.634,0;-2.0311,3.4821,0;-1.1651,2.9821,0;-1.3481,3.6651,0;-4.1651,-2.2141,0;-5.0311,-1.7141,0;-4.8481,-2.3971,0;-1.6651,2.116,0;-2.5311,2.616,0;-4.5311,-.8481,0;-3.6651,-1.3481,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;

Duplicates DB02364_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p7.sdf

Formula	C₇H₁₆NO₆P
MW	241.18
InChIKey	MOFCKRBDMJNCOC-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
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	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.5
logP	-0.1208
PSA	119.51
MR	53.4184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.5237
PM7_Total_Energy_ev	-3211.26672
PM7_Electronic_Energy_ev	-18258.10269
PM7_Dipole_Debye	8.75306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	259.01
PM7_COSMO_Volue_cubic_ang	274.81
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-5.2015
PM7_Electronigativity_ev	5.2015
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	3.238252812687014
OPENEYE_Name	(2~{S})-2-azaniumyl-3-diethoxyphosphoryloxy-propanoate
SMILES	C(=O)(C(COP(=O)(OCC)OCC)[NH3+])[O-]
Canonical_SMILES	CCOP(=O)(OCC)OC[C@@H](C(=O)O)[NH3+]
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/h8H
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)/p+1/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:m/E:m/rA:31cCCCCCCCN+OOO-OOOPHHHHHHHHHHHHHHHH/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;s8;/rC:;-1.5981,3.2321,0;-4.5981,-1.9641,0;-2.0981,2.366,0;-4.0981,-1.0981,0;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-3.9641,1.134,0;-.5,.866,0;-2.5981,1.5,0;-3.5981,-.2321,0;-2.2321,.134,0;-3.0981,.634,0;-2.0311,3.4821,0;-1.1651,2.9821,0;-1.3481,3.6651,0;-4.1651,-2.2141,0;-5.0311,-1.7141,0;-4.8481,-2.3971,0;-1.6651,2.116,0;-2.5311,2.616,0;-4.5311,-.8481,0;-3.6651,-1.3481,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;
Duplicates	DB02364_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02364_p7.sdf