CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06262_p7 (5762)

Formula C₉H₁₁NO₅

MW 213.19

InChIKey QXWYKJLNLSIPIN-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.57

logP -1.1737

PSA 125.63

MR 51.9667

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.08399

PM7_Total_Energy_ev -2915.82111

PM7_Electronic_Energy_ev -16227.77009

PM7_Dipole_Debye 9.24834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 222.56

PM7_COSMO_Volue_cubic_ang 236.88

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 2.938641415313225

OPENEYE_Name (2~{S},3~{R})-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxy-propanoate

SMILES c1cc(c(cc1C(C(C(=O)[O-])[NH3+])O)O)O

Canonical_SMILES OC(=O)[C@H]([C@@H](c1ccc(c(c1)O)O)O)[NH3+]

InChI 1/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/f/h10H

InChI_3D 1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/p+1/t7-,8+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,8,7,10,12,13,15,11,14/E:(14,15)/F:m/E:m/rA:26cCCCCCCCCCN+OOOO-OHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;s5;s6;s7;s8;s1;s2;s3;s8;s9;s10;s10;s12;s13;s15;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-1.735,2.0001,0;0,3.0104,0;2.5956,-2.2371,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;3.896,-1.2569,0;

Duplicates DB06262_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06262_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06262_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06262_p7.sdf

Formula	C₉H₁₁NO₅
MW	213.19
InChIKey	QXWYKJLNLSIPIN-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.57
logP	-1.1737
PSA	125.63
MR	51.9667
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.08399
PM7_Total_Energy_ev	-2915.82111
PM7_Electronic_Energy_ev	-16227.77009
PM7_Dipole_Debye	9.24834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	222.56
PM7_COSMO_Volue_cubic_ang	236.88
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	2.938641415313225
OPENEYE_Name	(2~{S},3~{R})-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxy-propanoate
SMILES	c1cc(c(cc1C(C(C(=O)[O-])[NH3+])O)O)O
Canonical_SMILES	OC(=O)[C@H]([C@@H](c1ccc(c(c1)O)O)O)[NH3+]
InChI	1/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/f/h10H
InChI_3D	1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/p+1/t7-,8+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,8,7,10,12,13,15,11,14/E:(14,15)/F:m/E:m/rA:26cCCCCCCCCCN+OOOO-OHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;s5;s6;s7;s8;s1;s2;s3;s8;s9;s10;s10;s12;s13;s15;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-1.735,2.0001,0;0,3.0104,0;2.5956,-2.2371,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;3.896,-1.2569,0;
Duplicates	DB06262_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06262_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06262_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06262_p7.sdf