CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03066 (3341)

Formula C₃H₆O₃

MW 90.08

InChIKey JVTAAEKCZFNVCJ-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -0.5482

PSA 57.53

MR 19.4686

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.08046

PM7_Total_Energy_ev -1335.90414

PM7_Electronic_Energy_ev -4670.54298

PM7_Dipole_Debye 2.15739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev 0.347

PM7_COSMO_Area_square_ang 118.69

PM7_COSMO_Volue_cubic_ang 105.53

PM7_Electron_Affinity_ev -0.347

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 11.333

PM7_Global_Hardness_ev 5.6665

PM7_Global_Softness_ev 0.1764757786993735

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -1.416625

PM7_Electrophilicity_ev 2.4968746360187066

OPENEYE_Name (2~{R})-2-hydroxypropanoic acid

SMILES C(=O)(C(C)O)O

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

InChI 1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,6,4,5/E:(5,6)/F:2,3,1,6,5,4/rA:12cCCCOOOHHHHHH/rB:;s1s2;d1;s1;s3;s2;s2;s2;s3;s5;s6;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-.25,1.299,0;-1.366,.134,0;

Duplicates DB03066;DB04398_s0;DB14475

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03066.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03066.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03066.sdf

Formula	C₃H₆O₃
MW	90.08
InChIKey	JVTAAEKCZFNVCJ-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-0.5482
PSA	57.53
MR	19.4686
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.08046
PM7_Total_Energy_ev	-1335.90414
PM7_Electronic_Energy_ev	-4670.54298
PM7_Dipole_Debye	2.15739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	0.347
PM7_COSMO_Area_square_ang	118.69
PM7_COSMO_Volue_cubic_ang	105.53
PM7_Electron_Affinity_ev	-0.347
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	11.333
PM7_Global_Hardness_ev	5.6665
PM7_Global_Softness_ev	0.1764757786993735
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-1.416625
PM7_Electrophilicity_ev	2.4968746360187066
OPENEYE_Name	(2~{R})-2-hydroxypropanoic acid
SMILES	C(=O)(C(C)O)O
Canonical_SMILES	OC(=O)[C@H](O)C
InChI	1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,6,4,5/E:(5,6)/F:2,3,1,6,5,4/rA:12cCCCOOOHHHHHH/rB:;s1s2;d1;s1;s3;s2;s2;s2;s3;s5;s6;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-.25,1.299,0;-1.366,.134,0;
Duplicates	DB03066;DB04398_s0;DB14475
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03066.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03066.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03066.sdf