CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI422 (124)

Formula C₃H₆O₃

MW 90.08

InChIKey JVTAAEKCZFNVCJ-JSWHHWTPNA-N

Entry_Date 2023-11-01

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 -141.07936

PM7_Total_Energy_ev -1335.90394

PM7_Electronic_Energy_ev -4670.53337

PM7_Dipole_Debye 2.15774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.987

PM7_LUMO_Energy_ev 0.345

PM7_COSMO_Area_square_ang 118.62

PM7_COSMO_Volue_cubic_ang 106.11

PM7_Electron_Affinity_ev -0.345

PM7_Ionization_Energy_ev 10.987

PM7_Energy_Gap_ev 11.332

PM7_Global_Hardness_ev 5.666

PM7_Global_Softness_ev 0.17649135192375573

PM7_Chemical_Potential_ev -5.321

PM7_Electronigativity_ev 5.321

PM7_Back_Donation_Energy_ev -1.4165

PM7_Electrophilicity_ev 2.4985034415813625

OPENEYE_Name (2~{S})-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-/m0/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 ChEBI422;ChEBI28358_m1;ChEBI28358_m2;ChEBI31172_m2_s0;ChEBI42111;ChEBI78320_s0;ChEBI85991_m2_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI422.sdf

Formula	C₃H₆O₃
MW	90.08
InChIKey	JVTAAEKCZFNVCJ-JSWHHWTPNA-N
Entry_Date	2023-11-01
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	-141.07936
PM7_Total_Energy_ev	-1335.90394
PM7_Electronic_Energy_ev	-4670.53337
PM7_Dipole_Debye	2.15774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.987
PM7_LUMO_Energy_ev	0.345
PM7_COSMO_Area_square_ang	118.62
PM7_COSMO_Volue_cubic_ang	106.11
PM7_Electron_Affinity_ev	-0.345
PM7_Ionization_Energy_ev	10.987
PM7_Energy_Gap_ev	11.332
PM7_Global_Hardness_ev	5.666
PM7_Global_Softness_ev	0.17649135192375573
PM7_Chemical_Potential_ev	-5.321
PM7_Electronigativity_ev	5.321
PM7_Back_Donation_Energy_ev	-1.4165
PM7_Electrophilicity_ev	2.4985034415813625
OPENEYE_Name	(2~{S})-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-/m0/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	ChEBI422;ChEBI28358_m1;ChEBI28358_m2;ChEBI31172_m2_s0;ChEBI42111;ChEBI78320_s0;ChEBI85991_m2_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI422.sdf