CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02347_p0 (2611)

Formula C₁₁H₁₉N₂O₇P

MW 322.25

InChIKey AGSOOCUNMTYPSE-DNYHJGITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP 1.1408

PSA 165.92

MR 72.3113

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.98931

PM7_Total_Energy_ev -4224.02895

PM7_Electronic_Energy_ev -28978.09013

PM7_Dipole_Debye 2.14364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.931

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 313.32

PM7_COSMO_Volue_cubic_ang 362.82

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 9.931

PM7_Energy_Gap_ev 9.525

PM7_Global_Hardness_ev 4.7625

PM7_Global_Softness_ev 0.2099737532808399

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -1.190625

PM7_Electrophilicity_ev 2.8045556167979004

OPENEYE_Name (2~{S})-2-amino-3-[5-~{tert}-butyl-3-(phosphonomethoxy)isoxazol-4-yl]propanoic acid

SMILES c1(c(onc1OCP(=O)(O)O)C(C)(C)C)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N

InChI 1/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/f/h14,16-17H

InChI_3D 1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,1,10,2,3,4,11,13,12,14,17,15,18,19,20,16,21/E:(1,2,3)(14,15)(16,17,18)/F:5,6,7,8,9,1,10,2,3,4,11,13,12,17,14,18,19,15,20,16,21/E:(1,2,3)(16,17)/rA:40cCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s1;;s4s8;s2s5s6s7;d3;s10;d4;;s2s12;s4;;;s3s9;s9d15s18s19;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s13;s13;s17;s18;s19;/rC:;-.3065,.9518,0;1.0015,0,0;-.8111,-2.8115,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.0305,-1.4144,0;2.583,-.7064,0;-1.6193,-2.2227,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.2082,-3.0309,0;.103,-2.406,0;3.4743,.3916,0;.5008,1.5426,0;-.9169,-3.8059,0;3.6809,-1.5977,0;4.5723,-.4997,0;1.5883,-.8097,0;3.5776,-.6031,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-1.4346,-1.12,0;-.6264,-1.7089,0;2.5313,-.2091,0;2.6346,-1.2037,0;-2.0235,-1.9283,0;-2.0054,-3.488,0;-2.7054,-2.978,0;-.5128,-4.1003,0;4.1375,-1.8016,0;4.7762,-.0432,0;

Duplicates DB02347_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02347_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02347_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02347_p0.sdf

Formula	C₁₁H₁₉N₂O₇P
MW	322.25
InChIKey	AGSOOCUNMTYPSE-DNYHJGITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	1.1408
PSA	165.92
MR	72.3113
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.98931
PM7_Total_Energy_ev	-4224.02895
PM7_Electronic_Energy_ev	-28978.09013
PM7_Dipole_Debye	2.14364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.931
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	313.32
PM7_COSMO_Volue_cubic_ang	362.82
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	9.931
PM7_Energy_Gap_ev	9.525
PM7_Global_Hardness_ev	4.7625
PM7_Global_Softness_ev	0.2099737532808399
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-1.190625
PM7_Electrophilicity_ev	2.8045556167979004
OPENEYE_Name	(2~{S})-2-amino-3-[5-~{tert}-butyl-3-(phosphonomethoxy)isoxazol-4-yl]propanoic acid
SMILES	c1(c(onc1OCP(=O)(O)O)C(C)(C)C)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N
InChI	1/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/f/h14,16-17H
InChI_3D	1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,1,10,2,3,4,11,13,12,14,17,15,18,19,20,16,21/E:(1,2,3)(14,15)(16,17,18)/F:5,6,7,8,9,1,10,2,3,4,11,13,12,17,14,18,19,15,20,16,21/E:(1,2,3)(16,17)/rA:40cCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s1;;s4s8;s2s5s6s7;d3;s10;d4;;s2s12;s4;;;s3s9;s9d15s18s19;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s13;s13;s17;s18;s19;/rC:;-.3065,.9518,0;1.0015,0,0;-.8111,-2.8115,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.0305,-1.4144,0;2.583,-.7064,0;-1.6193,-2.2227,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.2082,-3.0309,0;.103,-2.406,0;3.4743,.3916,0;.5008,1.5426,0;-.9169,-3.8059,0;3.6809,-1.5977,0;4.5723,-.4997,0;1.5883,-.8097,0;3.5776,-.6031,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-1.4346,-1.12,0;-.6264,-1.7089,0;2.5313,-.2091,0;2.6346,-1.2037,0;-2.0235,-1.9283,0;-2.0054,-3.488,0;-2.7054,-2.978,0;-.5128,-4.1003,0;4.1375,-1.8016,0;4.7762,-.0432,0;
Duplicates	DB02347_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02347_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02347_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02347_p0.sdf