CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02609_p0 (2887)

Formula C₄H₁₀NO₇P

MW 215.1

InChIKey FKHAKIJOKDGEII-LTOSFFJONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

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 -5.2

logP -1.4312

PSA 160.12

MR 39.0551

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.83115

PM7_Total_Energy_ev -3058.56607

PM7_Electronic_Energy_ev -15277.01847

PM7_Dipole_Debye 1.5975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.186

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 202.36

PM7_COSMO_Volue_cubic_ang 213.62

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 10.186

PM7_Energy_Gap_ev 9.839

PM7_Global_Hardness_ev 4.9195

PM7_Global_Softness_ev 0.20327269031405631

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -1.229875

PM7_Electrophilicity_ev 2.8189879306840124

OPENEYE_Name (2~{S},3~{S})-2-amino-3-hydroxy-4-phosphonooxy-butanoic acid

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

Canonical_SMILES O[C@@H]([C@@H](C(=O)O)N)COP(=O)(O)O

InChI 1/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H

InChI_3D 1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1

AuxInfo 1/1/N:2,4,3,1,5,9,6,8,7,10,11,12,13/E:(7,8)(9,10,11)/F:2,4,3,1,5,9,8,6,10,11,7,12,13/E:(9,10)/rA:23cCCCCNOOOOOOOPHHHHHHHHHH/rB:;s1;s2s3;s3;d1;;s1;s4;;;s2;d7s10s11s12;s2;s2;s3;s4;s5;s5;s8;s9;s10;s11;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;3.8301,-3.366,0;-.5,.866,0;-.134,-2.2321,0;2.4641,-3.7321,0;3.4641,-2,0;2.0981,-2.366,0;2.9641,-2.866,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.116,-2.6651,0;2.7141,-4.1651,0;3.2141,-1.567,0;

Duplicates DB02609_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p0.sdf

Formula	C₄H₁₀NO₇P
MW	215.1
InChIKey	FKHAKIJOKDGEII-LTOSFFJONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
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	-5.2
logP	-1.4312
PSA	160.12
MR	39.0551
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.83115
PM7_Total_Energy_ev	-3058.56607
PM7_Electronic_Energy_ev	-15277.01847
PM7_Dipole_Debye	1.5975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.186
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	202.36
PM7_COSMO_Volue_cubic_ang	213.62
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	10.186
PM7_Energy_Gap_ev	9.839
PM7_Global_Hardness_ev	4.9195
PM7_Global_Softness_ev	0.20327269031405631
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-1.229875
PM7_Electrophilicity_ev	2.8189879306840124
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-hydroxy-4-phosphonooxy-butanoic acid
SMILES	C(=O)(C(C(COP(=O)(O)O)O)N)O
Canonical_SMILES	O[C@@H]([C@@H](C(=O)O)N)COP(=O)(O)O
InChI	1/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H
InChI_3D	1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,5,9,6,8,7,10,11,12,13/E:(7,8)(9,10,11)/F:2,4,3,1,5,9,8,6,10,11,7,12,13/E:(9,10)/rA:23cCCCCNOOOOOOOPHHHHHHHHHH/rB:;s1;s2s3;s3;d1;;s1;s4;;;s2;d7s10s11s12;s2;s2;s3;s4;s5;s5;s8;s9;s10;s11;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;3.8301,-3.366,0;-.5,.866,0;-.134,-2.2321,0;2.4641,-3.7321,0;3.4641,-2,0;2.0981,-2.366,0;2.9641,-2.866,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.116,-2.6651,0;2.7141,-4.1651,0;3.2141,-1.567,0;
Duplicates	DB02609_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02609_p0.sdf