CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03776 (4059)

Formula C₃H₆O₂

MW 74.08

InChIKey BSABBBMNWQWLLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP -0.4339

PSA 37.3

MR 17.8968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.75501

PM7_Total_Energy_ev -1039.86528

PM7_Electronic_Energy_ev -3418.40653

PM7_Dipole_Debye 3.11246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.403

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 109.6

PM7_COSMO_Volue_cubic_ang 94.99

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 10.403

PM7_Energy_Gap_ev 10.476

PM7_Global_Hardness_ev 5.238

PM7_Global_Softness_ev 0.19091256204658266

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -1.3095

PM7_Electrophilicity_ev 2.546508686521573

OPENEYE_Name (2~{S})-2-hydroxypropanal

SMILES C(=O)C(C)O

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

InChI 1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3

InChI_3D 1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1

AuxInfo 1/0/N:2,1,3,4,5/rA:11cCCCOOHHHHHH/rB:;s1s2;d1;s3;s1;s2;s2;s2;s3;s5;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-1.366,-.366,0;-.25,.433,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-1.366,.134,0;

Duplicates DB03776

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03776.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03776.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03776.sdf

Formula	C₃H₆O₂
MW	74.08
InChIKey	BSABBBMNWQWLLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	-0.4339
PSA	37.3
MR	17.8968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.75501
PM7_Total_Energy_ev	-1039.86528
PM7_Electronic_Energy_ev	-3418.40653
PM7_Dipole_Debye	3.11246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.403
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	109.6
PM7_COSMO_Volue_cubic_ang	94.99
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	10.403
PM7_Energy_Gap_ev	10.476
PM7_Global_Hardness_ev	5.238
PM7_Global_Softness_ev	0.19091256204658266
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-1.3095
PM7_Electrophilicity_ev	2.546508686521573
OPENEYE_Name	(2~{S})-2-hydroxypropanal
SMILES	C(=O)C(C)O
Canonical_SMILES	C[C@@H](C=O)O
InChI	1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3
InChI_3D	1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1
AuxInfo	1/0/N:2,1,3,4,5/rA:11cCCCOOHHHHHH/rB:;s1s2;d1;s3;s1;s2;s2;s2;s3;s5;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-1.366,-.366,0;-.25,.433,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-1.366,.134,0;
Duplicates	DB03776
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03776.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03776.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03776.sdf