CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01775_t1 (2007)

Formula C₃H₆O₃

MW 90.08

InChIKey MNQZXJOMYWMBOU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.36

logP -1.4615

PSA 57.53

MR 19.0586

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.83654

PM7_Total_Energy_ev -1334.93416

PM7_Electronic_Energy_ev -4595.70539

PM7_Dipole_Debye 2.62545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.42

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 119.72

PM7_COSMO_Volue_cubic_ang 105.8

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 10.42

PM7_Energy_Gap_ev 10.517

PM7_Global_Hardness_ev 5.2585

PM7_Global_Softness_ev 0.19016829894456594

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.314625

PM7_Electrophilicity_ev 2.5331446467623846

OPENEYE_Name (2~{S})-2,3-dihydroxypropanal

SMILES C(C=O)(CO)O

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

InChI 1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2

InChI_3D 1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1

AuxInfo 1/0/N:2,3,1,5,6,4/rA:12cCCCOOOHHHHHH/rB:s1;s1;s1;d2;s3;s1;s2;s3;s3;s4;s6;/rC:;1,0,0;-1,0,0;0,-1,0;1.5,-.866,0;-2,0,0;0,.5,0;1.25,.433,0;-1,-.5,0;-1,.5,0;.433,-1.25,0;-2.25,-.433,0;

Duplicates DB01775_t1;DB02536

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t1.sdf

Formula	C₃H₆O₃
MW	90.08
InChIKey	MNQZXJOMYWMBOU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.36
logP	-1.4615
PSA	57.53
MR	19.0586
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.83654
PM7_Total_Energy_ev	-1334.93416
PM7_Electronic_Energy_ev	-4595.70539
PM7_Dipole_Debye	2.62545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.42
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	119.72
PM7_COSMO_Volue_cubic_ang	105.8
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	10.42
PM7_Energy_Gap_ev	10.517
PM7_Global_Hardness_ev	5.2585
PM7_Global_Softness_ev	0.19016829894456594
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.314625
PM7_Electrophilicity_ev	2.5331446467623846
OPENEYE_Name	(2~{S})-2,3-dihydroxypropanal
SMILES	C(C=O)(CO)O
Canonical_SMILES	O[C@H](C=O)CO
InChI	1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
InChI_3D	1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1
AuxInfo	1/0/N:2,3,1,5,6,4/rA:12cCCCOOOHHHHHH/rB:s1;s1;s1;d2;s3;s1;s2;s3;s3;s4;s6;/rC:;1,0,0;-1,0,0;0,-1,0;1.5,-.866,0;-2,0,0;0,.5,0;1.25,.433,0;-1,-.5,0;-1,.5,0;.433,-1.25,0;-2.25,-.433,0;
Duplicates	DB01775_t1;DB02536
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01775_t1.sdf