CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03459 (3741)

Formula C₆H₁₀NO₈P

MW 255.12

InChIKey ZZKNRXZVGOYGJT-FVNCBBJINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.96

logP -1.4009

PSA 171.04

MR 48.4884

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.92535

PM7_Total_Energy_ev -3599.6942

PM7_Electronic_Energy_ev -18815.08642

PM7_Dipole_Debye 5.4754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.995

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 246.81

PM7_COSMO_Volue_cubic_ang 258.86

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 9.995

PM7_Energy_Gap_ev 9.906

PM7_Global_Hardness_ev 4.953

PM7_Global_Softness_ev 0.20189783969311528

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.23825

PM7_Electrophilicity_ev 2.5662996163941045

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

SMILES C(=O)(CP(=O)(O)O)NC(C(=O)O)CC(=O)O

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

InChI 1/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/f/h7,9,11,13-14H

InChI_3D 1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1

AuxInfo 1/1/N:5,4,6,1,2,3,7,8,9,12,10,13,11,14,15,16/E:(9,10)(11,12)(13,14,15)/F:5,4,6,1,2,3,7,8,12,9,13,10,14,15,11,16/E:(13,14)/rA:26cCCCCCCNOOOOOOOOPHHHHHHHHHH/rB:;;s1;s2;s3s5;s1s6;d1;d2;d3;;s2;s3;;;s4d11s14s15;s4;s4;s5;s5;s6;s7;s12;s13;s14;s15;/rC:;1,3.4641,0;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;.5,4.3301,0;-1.7321,1.7321,0;-.134,-2.2321,0;2,3.4641,0;-.866,3.2321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;2.25,3.8971,0;-1.299,3.4821,0;-2.299,-1.4821,0;-1.25,-3.0311,0;

Duplicates DB03459

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03459.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03459.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03459.sdf

Formula	C₆H₁₀NO₈P
MW	255.12
InChIKey	ZZKNRXZVGOYGJT-FVNCBBJINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.96
logP	-1.4009
PSA	171.04
MR	48.4884
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.92535
PM7_Total_Energy_ev	-3599.6942
PM7_Electronic_Energy_ev	-18815.08642
PM7_Dipole_Debye	5.4754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.995
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	246.81
PM7_COSMO_Volue_cubic_ang	258.86
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	9.995
PM7_Energy_Gap_ev	9.906
PM7_Global_Hardness_ev	4.953
PM7_Global_Softness_ev	0.20189783969311528
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.23825
PM7_Electrophilicity_ev	2.5662996163941045
OPENEYE_Name	(2~{S})-2-[(2-phosphonoacetyl)amino]butanedioic acid
SMILES	C(=O)(CP(=O)(O)O)NC(C(=O)O)CC(=O)O
Canonical_SMILES	O=C(CP(=O)(O)O)N[C@H](C(=O)O)CC(=O)O
InChI	1/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/f/h7,9,11,13-14H
InChI_3D	1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1
AuxInfo	1/1/N:5,4,6,1,2,3,7,8,9,12,10,13,11,14,15,16/E:(9,10)(11,12)(13,14,15)/F:5,4,6,1,2,3,7,8,12,9,13,10,14,15,11,16/E:(13,14)/rA:26cCCCCCCNOOOOOOOOPHHHHHHHHHH/rB:;;s1;s2;s3s5;s1s6;d1;d2;d3;;s2;s3;;;s4d11s14s15;s4;s4;s5;s5;s6;s7;s12;s13;s14;s15;/rC:;1,3.4641,0;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;.5,4.3301,0;-1.7321,1.7321,0;-.134,-2.2321,0;2,3.4641,0;-.866,3.2321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;2.25,3.8971,0;-1.299,3.4821,0;-2.299,-1.4821,0;-1.25,-3.0311,0;
Duplicates	DB03459
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03459.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03459.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03459.sdf