CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01805_s0_p0 (2031)

Formula C₆H₁₄NO₆P

MW 227.15

InChIKey DALHHSOTZKMXMV-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.69

logP 0.6406

PSA 128.89

MR 47.4305

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.71768

PM7_Total_Energy_ev -3062.83563

PM7_Electronic_Energy_ev -16734.11309

PM7_Dipole_Debye 1.86113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.068

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 230.94

PM7_COSMO_Volue_cubic_ang 252.4

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 10.068

PM7_Energy_Gap_ev 9.604

PM7_Global_Hardness_ev 4.802

PM7_Global_Softness_ev 0.20824656393169513

PM7_Chemical_Potential_ev -5.266

PM7_Electronigativity_ev 5.266

PM7_Back_Donation_Energy_ev -1.2005

PM7_Electrophilicity_ev 2.887417326114119

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy(isopropoxy)phosphoryl]oxy-propanoic acid

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

Canonical_SMILES N[C@H](C(=O)O)CO[P@](=O)(OC(C)C)O

InChI 1/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,10,9,11,12,13,14/E:(1,2)(8,9)(10,11)/F:2,3,4,6,5,1,7,10,8,11,9,12,13,14/E:(1,2)/rA:28cCCCCCCNOOOOOOPHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3;s5;d1;;s1;;s4;s6;d9s11s12s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;/rC:;-3.2321,-1.5981,0;-4.9641,-.5981,0;-1.366,-.366,0;-.5,-.866,0;-4.0981,-1.0981,0;.366,-1.366,0;1,0,0;-2.5981,1.5,0;-.5,.866,0;-3.9641,1.134,0;-2.2321,.134,0;-3.5981,-.2321,0;-3.0981,.634,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-2.799,-1.8481,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-5.3971,-.3481,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-4.3481,-1.5311,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;-3.9641,1.634,0;

Duplicates DB01805_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p0.sdf

Formula	C₆H₁₄NO₆P
MW	227.15
InChIKey	DALHHSOTZKMXMV-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.69
logP	0.6406
PSA	128.89
MR	47.4305
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.71768
PM7_Total_Energy_ev	-3062.83563
PM7_Electronic_Energy_ev	-16734.11309
PM7_Dipole_Debye	1.86113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.068
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	230.94
PM7_COSMO_Volue_cubic_ang	252.4
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	10.068
PM7_Energy_Gap_ev	9.604
PM7_Global_Hardness_ev	4.802
PM7_Global_Softness_ev	0.20824656393169513
PM7_Chemical_Potential_ev	-5.266
PM7_Electronigativity_ev	5.266
PM7_Back_Donation_Energy_ev	-1.2005
PM7_Electrophilicity_ev	2.887417326114119
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy(isopropoxy)phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OC(C)C)N)O
Canonical_SMILES	N[C@H](C(=O)O)CO[P@](=O)(OC(C)C)O
InChI	1/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,10,9,11,12,13,14/E:(1,2)(8,9)(10,11)/F:2,3,4,6,5,1,7,10,8,11,9,12,13,14/E:(1,2)/rA:28cCCCCCCNOOOOOOPHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3;s5;d1;;s1;;s4;s6;d9s11s12s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;/rC:;-3.2321,-1.5981,0;-4.9641,-.5981,0;-1.366,-.366,0;-.5,-.866,0;-4.0981,-1.0981,0;.366,-1.366,0;1,0,0;-2.5981,1.5,0;-.5,.866,0;-3.9641,1.134,0;-2.2321,.134,0;-3.5981,-.2321,0;-3.0981,.634,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-2.799,-1.8481,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-5.3971,-.3481,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-4.3481,-1.5311,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;-3.9641,1.634,0;
Duplicates	DB01805_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p0.sdf