CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02011_p0 (2262)

Formula C₇H₁₅N₂O₆P

MW 254.18

InChIKey FCIHAQFHXJOLIF-AFLZBZRZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.21

logP -0.4364

PSA 159.76

MR 54.231

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.0424

PM7_Total_Energy_ev -3385.44991

PM7_Electronic_Energy_ev -20188.09338

PM7_Dipole_Debye 5.43768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev 0.199

PM7_COSMO_Area_square_ang 241.28

PM7_COSMO_Volue_cubic_ang 277.37

PM7_Electron_Affinity_ev -0.199

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 10.132

PM7_Global_Hardness_ev 5.066

PM7_Global_Softness_ev 0.1973943939992104

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -1.2665

PM7_Electrophilicity_ev 2.337908507698381

OPENEYE_Name (2~{S})-2-amino-5-[(2-phosphonoacetyl)amino]pentanoic acid

SMILES C(=O)(CP(=O)(O)O)NCCCC(C(=O)O)N

Canonical_SMILES O=C(CP(=O)(O)O)NCCC[C@@H](C(=O)O)N

InChI 1/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/f/h9,11,13-14H

InChI_3D 1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,3,7,1,2,8,9,10,11,13,12,14,15,16/E:(11,12)(13,14,15)/F:4,5,6,3,7,1,2,8,9,10,13,11,14,15,12,16/E:(13,14)/rA:31cCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s7;s1s6;d1;d2;;s2;;;s3d12s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s13;s14;s15;/rC:;.634,4.8301,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;2,5.1962,0;-.5,.866,0;1,0,0;.634,5.8301,0;-.134,-2.2321,0;-.2321,4.3301,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;-.6651,4.5801,0;-2.299,-1.4821,0;-1.25,-3.0311,0;

Duplicates DB02011_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p0.sdf

Formula	C₇H₁₅N₂O₆P
MW	254.18
InChIKey	FCIHAQFHXJOLIF-AFLZBZRZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.21
logP	-0.4364
PSA	159.76
MR	54.231
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.0424
PM7_Total_Energy_ev	-3385.44991
PM7_Electronic_Energy_ev	-20188.09338
PM7_Dipole_Debye	5.43768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	0.199
PM7_COSMO_Area_square_ang	241.28
PM7_COSMO_Volue_cubic_ang	277.37
PM7_Electron_Affinity_ev	-0.199
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	10.132
PM7_Global_Hardness_ev	5.066
PM7_Global_Softness_ev	0.1973943939992104
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-1.2665
PM7_Electrophilicity_ev	2.337908507698381
OPENEYE_Name	(2~{S})-2-amino-5-[(2-phosphonoacetyl)amino]pentanoic acid
SMILES	C(=O)(CP(=O)(O)O)NCCCC(C(=O)O)N
Canonical_SMILES	O=C(CP(=O)(O)O)NCCC[C@@H](C(=O)O)N
InChI	1/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/f/h9,11,13-14H
InChI_3D	1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,3,7,1,2,8,9,10,11,13,12,14,15,16/E:(11,12)(13,14,15)/F:4,5,6,3,7,1,2,8,9,10,13,11,14,15,12,16/E:(13,14)/rA:31cCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s7;s1s6;d1;d2;;s2;;;s3d12s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s13;s14;s15;/rC:;.634,4.8301,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;2,5.1962,0;-.5,.866,0;1,0,0;.634,5.8301,0;-.134,-2.2321,0;-.2321,4.3301,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;-.6651,4.5801,0;-2.299,-1.4821,0;-1.25,-3.0311,0;
Duplicates	DB02011_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p0.sdf