CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11168_m1 (9050)

Formula C₄H₇O₅

MW 135.1

InChIKey JPIJQSOTBSSVTP-ILNGZKEYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP -2.2149

PSA 97.99

MR 26.5992

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.35151

PM7_Total_Energy_ev -2064.43064

PM7_Electronic_Energy_ev -8614.69557

PM7_Dipole_Debye 6.83158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.068

PM7_LUMO_Energy_ev 5.573

PM7_COSMO_Area_square_ang 150.68

PM7_COSMO_Volue_cubic_ang 146.4

PM7_Electron_Affinity_ev -5.573

PM7_Ionization_Energy_ev 5.068

PM7_Energy_Gap_ev 10.641

PM7_Global_Hardness_ev 5.3205

PM7_Global_Softness_ev 0.18795226012592803

PM7_Chemical_Potential_ev 0.2525

PM7_Electronigativity_ev -0.2525

PM7_Back_Donation_Energy_ev -1.330125

PM7_Electrophilicity_ev 0.005991565642326849

OPENEYE_Name (2~{R},3~{S})-2,3,4-trihydroxybutanoate

SMILES C(=O)(C(C(CO)O)O)[O-]

Canonical_SMILES OC[C@@H]([C@H](C(=O)O)O)O

InChI 1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/fC4H7O5/q-1

InChI_3D 1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1

AuxInfo 1/1/N:2,4,3,1,7,9,8,5,6/E:(8,9)/F:m/E:m/rA:16cCCCCO-OOOOHHHHHHH/rB:;s1;s2s3;s1;d1;s2;s3;s4;s2;s2;s3;s4;s7;s8;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;-1.75,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates DB11168_m1;DB11168_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11168_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11168_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11168_m1.sdf

Formula	C₄H₇O₅
MW	135.1
InChIKey	JPIJQSOTBSSVTP-ILNGZKEYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	-2.2149
PSA	97.99
MR	26.5992
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.35151
PM7_Total_Energy_ev	-2064.43064
PM7_Electronic_Energy_ev	-8614.69557
PM7_Dipole_Debye	6.83158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.068
PM7_LUMO_Energy_ev	5.573
PM7_COSMO_Area_square_ang	150.68
PM7_COSMO_Volue_cubic_ang	146.4
PM7_Electron_Affinity_ev	-5.573
PM7_Ionization_Energy_ev	5.068
PM7_Energy_Gap_ev	10.641
PM7_Global_Hardness_ev	5.3205
PM7_Global_Softness_ev	0.18795226012592803
PM7_Chemical_Potential_ev	0.2525
PM7_Electronigativity_ev	-0.2525
PM7_Back_Donation_Energy_ev	-1.330125
PM7_Electrophilicity_ev	0.005991565642326849
OPENEYE_Name	(2~{R},3~{S})-2,3,4-trihydroxybutanoate
SMILES	C(=O)(C(C(CO)O)O)[O-]
Canonical_SMILES	OC[C@@H]([C@H](C(=O)O)O)O
InChI	1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/fC4H7O5/q-1
InChI_3D	1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
AuxInfo	1/1/N:2,4,3,1,7,9,8,5,6/E:(8,9)/F:m/E:m/rA:16cCCCCO-OOOOHHHHHHH/rB:;s1;s2s3;s1;d1;s2;s3;s4;s2;s2;s3;s4;s7;s8;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;-1.75,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	DB11168_m1;DB11168_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11168_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11168_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11168_m1.sdf