CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01783 (2014)

Formula C₉H₁₇NO₅

MW 219.24

InChIKey GHOKWGTUZJEAQD-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP -0.6524

PSA 106.86

MR 52.2141

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.29201

PM7_Total_Energy_ev -2999.11967

PM7_Electronic_Energy_ev -18656.52974

PM7_Dipole_Debye 4.57662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.008

PM7_LUMO_Energy_ev 0.193

PM7_COSMO_Area_square_ang 229.65

PM7_COSMO_Volue_cubic_ang 265.76

PM7_Electron_Affinity_ev -0.193

PM7_Ionization_Energy_ev 10.008

PM7_Energy_Gap_ev 10.201

PM7_Global_Hardness_ev 5.1005

PM7_Global_Softness_ev 0.19605920988138417

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -1.275125

PM7_Electrophilicity_ev 2.3609015047544357

OPENEYE_Name 3-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid

SMILES C(=O)(C(C(C)(C)CO)O)NCCC(=O)O

Canonical_SMILES OCC([C@H](C(=O)NCCC(=O)O)O)(C)C

InChI 1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/f/h10,12H

InChI_3D 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,2,8,1,9,10,14,12,13,15,11/E:(1,2)(12,13)/F:3,4,5,6,7,2,8,1,9,10,14,13,12,15,11/E:(1,2)/rA:32cCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s1;s3s4s7s8;s1s6;d1;d2;s2;s7;s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s13;s14;s15;/rC:;1,3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;.5,2.5981,0;0,1.7321,0;-.134,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;2,3.4641,0;.5,4.3301,0;.7321,-2.7321,0;.366,-1.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;.116,-1.799,0;-.384,-2.6651,0;-.933,-.616,0;-1,.866,0;.75,4.7631,0;1.1651,-2.4821,0;.799,-1.116,0;

Duplicates DB01783

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01783.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01783.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01783.sdf

Formula	C₉H₁₇NO₅
MW	219.24
InChIKey	GHOKWGTUZJEAQD-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	-0.6524
PSA	106.86
MR	52.2141
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.29201
PM7_Total_Energy_ev	-2999.11967
PM7_Electronic_Energy_ev	-18656.52974
PM7_Dipole_Debye	4.57662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.008
PM7_LUMO_Energy_ev	0.193
PM7_COSMO_Area_square_ang	229.65
PM7_COSMO_Volue_cubic_ang	265.76
PM7_Electron_Affinity_ev	-0.193
PM7_Ionization_Energy_ev	10.008
PM7_Energy_Gap_ev	10.201
PM7_Global_Hardness_ev	5.1005
PM7_Global_Softness_ev	0.19605920988138417
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-1.275125
PM7_Electrophilicity_ev	2.3609015047544357
OPENEYE_Name	3-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid
SMILES	C(=O)(C(C(C)(C)CO)O)NCCC(=O)O
Canonical_SMILES	OCC([C@H](C(=O)NCCC(=O)O)O)(C)C
InChI	1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,2,8,1,9,10,14,12,13,15,11/E:(1,2)(12,13)/F:3,4,5,6,7,2,8,1,9,10,14,13,12,15,11/E:(1,2)/rA:32cCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s1;s3s4s7s8;s1s6;d1;d2;s2;s7;s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s13;s14;s15;/rC:;1,3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;.5,2.5981,0;0,1.7321,0;-.134,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;2,3.4641,0;.5,4.3301,0;.7321,-2.7321,0;.366,-1.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;.116,-1.799,0;-.384,-2.6651,0;-.933,-.616,0;-1,.866,0;.75,4.7631,0;1.1651,-2.4821,0;.799,-1.116,0;
Duplicates	DB01783
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01783.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01783.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01783.sdf