CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11192 (9064)

Formula C₄H₈O₅

MW 136.1

InChIKey JPIJQSOTBSSVTP-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP -2.2149

PSA 97.99

MR 26.5992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.19487

PM7_Total_Energy_ev -2075.97603

PM7_Electronic_Energy_ev -8884.3709

PM7_Dipole_Debye 1.32959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.785

PM7_LUMO_Energy_ev 0.23

PM7_COSMO_Area_square_ang 153.06

PM7_COSMO_Volue_cubic_ang 149.85

PM7_Electron_Affinity_ev -0.23

PM7_Ionization_Energy_ev 10.785

PM7_Energy_Gap_ev 11.015

PM7_Global_Hardness_ev 5.5075

PM7_Global_Softness_ev 0.18157058556513844

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -1.376875

PM7_Electrophilicity_ev 2.528552541988198

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

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)/f/h8H

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:2,4,3,1,7,9,8,6,5/rA:17cCCCCOOOOOHHHHHHHH/rB:;s1;s2s3;d1;s1;s2;s3;s4;s2;s2;s3;s4;s6;s7;s8;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;-1.75,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates DB11192;DB14228

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11192.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11192.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11192.sdf

Formula	C₄H₈O₅
MW	136.1
InChIKey	JPIJQSOTBSSVTP-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	-2.2149
PSA	97.99
MR	26.5992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.19487
PM7_Total_Energy_ev	-2075.97603
PM7_Electronic_Energy_ev	-8884.3709
PM7_Dipole_Debye	1.32959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.785
PM7_LUMO_Energy_ev	0.23
PM7_COSMO_Area_square_ang	153.06
PM7_COSMO_Volue_cubic_ang	149.85
PM7_Electron_Affinity_ev	-0.23
PM7_Ionization_Energy_ev	10.785
PM7_Energy_Gap_ev	11.015
PM7_Global_Hardness_ev	5.5075
PM7_Global_Softness_ev	0.18157058556513844
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-1.376875
PM7_Electrophilicity_ev	2.528552541988198
OPENEYE_Name	(2~{R},3~{S})-2,3,4-trihydroxybutanoic acid
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)/f/h8H
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:2,4,3,1,7,9,8,6,5/rA:17cCCCCOOOOOHHHHHHHH/rB:;s1;s2s3;d1;s1;s2;s3;s4;s2;s2;s3;s4;s6;s7;s8;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;-1.75,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	DB11192;DB14228
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11192.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11192.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11192.sdf