CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13526 (11287)

Formula C₅H₁₂O₄

MW 136.15

InChIKey WXZMFSXDPGVJKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP -2.058

PSA 80.92

MR 30.5362

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.44734

PM7_Total_Energy_ev -1957.10613

PM7_Electronic_Energy_ev -9258.63481

PM7_Dipole_Debye 0.00316

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -10.325

PM7_LUMO_Energy_ev 2.52

PM7_COSMO_Area_square_ang 164.98

PM7_COSMO_Volue_cubic_ang 168.55

PM7_Electron_Affinity_ev -2.52

PM7_Ionization_Energy_ev 10.325

PM7_Energy_Gap_ev 12.845

PM7_Global_Hardness_ev 6.4225

PM7_Global_Softness_ev 0.15570260801868432

PM7_Chemical_Potential_ev -3.9025

PM7_Electronigativity_ev 3.9025

PM7_Back_Donation_Energy_ev -1.605625

PM7_Electrophilicity_ev 1.1856369209809263

OPENEYE_Name 2,2-bis(hydroxymethyl)propane-1,3-diol

SMILES C(C(CO)(CO)CO)O

Canonical_SMILES OCC(CO)(CO)CO

InChI 1/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

InChI_3D 1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4)(6,7,8,9)/rA:21nCCCCCOOOOHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;/rC:;-1,-1,0;-1,1,0;-2,0,0;-1,0,0;1,0,0;-1,-2,0;-1,2,0;-3,0,0;0,-.5,0;0,.5,0;-.5,-1,0;-1.5,-1,0;-1.5,1,0;-.5,1,0;-2,-.5,0;-2,.5,0;1.25,.433,0;-.567,-2.25,0;-1.433,2.25,0;-3.25,-.433,0;

Duplicates DB13526

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13526.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13526.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13526.sdf

Formula	C₅H₁₂O₄
MW	136.15
InChIKey	WXZMFSXDPGVJKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	-2.058
PSA	80.92
MR	30.5362
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.44734
PM7_Total_Energy_ev	-1957.10613
PM7_Electronic_Energy_ev	-9258.63481
PM7_Dipole_Debye	0.00316
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-10.325
PM7_LUMO_Energy_ev	2.52
PM7_COSMO_Area_square_ang	164.98
PM7_COSMO_Volue_cubic_ang	168.55
PM7_Electron_Affinity_ev	-2.52
PM7_Ionization_Energy_ev	10.325
PM7_Energy_Gap_ev	12.845
PM7_Global_Hardness_ev	6.4225
PM7_Global_Softness_ev	0.15570260801868432
PM7_Chemical_Potential_ev	-3.9025
PM7_Electronigativity_ev	3.9025
PM7_Back_Donation_Energy_ev	-1.605625
PM7_Electrophilicity_ev	1.1856369209809263
OPENEYE_Name	2,2-bis(hydroxymethyl)propane-1,3-diol
SMILES	C(C(CO)(CO)CO)O
Canonical_SMILES	OCC(CO)(CO)CO
InChI	1/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
InChI_3D	1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4)(6,7,8,9)/rA:21nCCCCCOOOOHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;/rC:;-1,-1,0;-1,1,0;-2,0,0;-1,0,0;1,0,0;-1,-2,0;-1,2,0;-3,0,0;0,-.5,0;0,.5,0;-.5,-1,0;-1.5,-1,0;-1.5,1,0;-.5,1,0;-2,-.5,0;-2,.5,0;1.25,.433,0;-.567,-2.25,0;-1.433,2.25,0;-3.25,-.433,0;
Duplicates	DB13526
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13526.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13526.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13526.sdf